options

Profiling node ins01.benchmarkcenter.megware.com - process 16463 - thread 16463

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.9.0.055.85465.58
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+54.99458.39
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.036.38303.26
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.014.45120.46
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.6914.08
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.3411.17
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.01.028.49
Loop 836 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.110.92
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.9.0.09.8882.33
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+9.7681.34
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.5154.29
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.02.6121.76
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.262.17
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.201.70
Loop 842 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.161.29
Loop 843 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.010.12
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.04.5638.02
.omp_outlined..2libgromacs_mpi.so.9.0.04.0433.66
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.02.5721.43
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+2.4720.56
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+1.4011.68
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+1.4011.68
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+1.4011.68
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.01.3911.55
Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.010.12
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+1.078.88
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+1.078.88
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+1.048.71
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.584.79
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.473.91
Loop 17637 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.020.17
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.8915.77
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.2410.37
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.129.34
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.129.34
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.483.96
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.332.77
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.211.77
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.100.84
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.030.28
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.030.24
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.030.24
Loop 1745 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.010.04
Loop 1746 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.010.04
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.21
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.010.10
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.010.06
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.000.04
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.010.06
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.000.04
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.020.20
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.020.19
Loop 1773 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.00.010.08
Loop 1777 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.000.02
Loop 1775 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.000.02
Loop 1774 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.00.000.01
Loop 1749 - pairlist.cpp:1279-1282 - libgromacs_mpi.so.9.0.00.000.01
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.01.8315.23
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+1.038.61
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+1.038.61
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.01.038.61
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.9.0.01.2210.19
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.01.129.30
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.110.88
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.9.0.01.179.75
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.413.44
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.201.65
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.201.65
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.9.0.01.139.38
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.070.55
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.070.55
.omp_outlined..37+libgromacs_mpi.so.9.0.01.109.15
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.524.29
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.252.10
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.242.02
Loop 14922 - lincs.cpp:1205-1207 - libgromacs_mpi.so.9.0.00.010.07
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.171.44
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.171.44
Loop 14914 - lincs.cpp:1265-1273 - libgromacs_mpi.so.9.0.00.020.13
Loop 14923 - lincs.cpp:1146-1148 - libgromacs_mpi.so.9.0.00.010.09
Loop 14918 - lincs.cpp:1245-1245 - libgromacs_mpi.so.9.0.00.000.00
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.01.099.10
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+1.089.01
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.01.089.01
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.9.0.01.078.91
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.131.07
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.131.07
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.01.038.56
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.937.72
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.211.75
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.211.73
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.171.39
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.171.39
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.050.43
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.040.36
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.030.25
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.020.17
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.010.10
Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.00.010.06
Loop 17456 - pme_solve.cpp:442-453 - libgromacs_mpi.so.9.0.00.010.05
Loop 17450 - pme_solve.cpp:474-474 - libgromacs_mpi.so.9.0.00.000.03
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.816.76
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.816.73
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.605.01
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.604.98
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.504.17
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.504.17
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.473.93
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.473.93
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.473.93
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.473.88
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.453.72
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.413.43
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.342.81
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.332.71
f64xsubf128libm.so.60.322.69
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.292.42
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.252.12
__memset_avx512_unaligned_ermslibc.so.60.242.02
pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)libgromacs_mpi.so.9.0.00.231.90
atanflibm.so.60.211.77
.omp_outlined..70+libgromacs_mpi.so.9.0.00.211.77
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.181.49
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.030.28
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.201.69
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.191.59
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.191.59
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.191.59
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.201.69
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.191.59
.omp_outlined..28+libgromacs_mpi.so.9.0.00.201.68
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.201.68
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.201.68
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.191.60
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.161.33
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.131.11
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.131.11
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.9.0.00.161.30
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.151.24
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.9.0.00.151.21
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.151.21
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.00.141.19
__acosf_finitelibm.so.60.131.09
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.131.06
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.131.05
erfcflibm.so.60.120.97
.omp_outlined..65+libgromacs_mpi.so.9.0.00.110.95
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.110.95
.omp_outlined..4+libgromacs_mpi.so.9.0.00.110.89
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.110.89
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.110.89
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.110.89
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.110.88
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.9.0.00.090.77
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.070.55
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.070.55
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.9.0.00.090.73
Loop 16803 - bonded.cpp:2179-2256 - libgromacs_mpi.so.9.0.0+0.010.12
Loop 16804 - bonded.cpp:2185-2213 - libgromacs_mpi.so.9.0.00.010.12
.omp_outlined..17+libgromacs_mpi.so.9.0.00.080.71
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.070.57
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.060.49
Loop 4170 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.010.05
Loop 4167 - threaded_force_buffer.cpp:200-200 - libgromacs_mpi.so.9.0.00.000.02
__atan2f_finitelibm.so.60.070.62
DftiComputeForwardlibmkl_intel_lp64.so.20.070.56
DftiComputeBackwardlibmkl_intel_lp64.so.20.060.51
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.060.46
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::DD...+libgromacs_mpi.so.9.0.00.050.42
Loop 3331 - localtopology.cpp:417-577 - libgromacs_mpi.so.9.0.0+0.010.10
Loop 3338 - localtopology.cpp:509-514 - libgromacs_mpi.so.9.0.00.010.08
Loop 3336 - localtopology.cpp:506-514 - libgromacs_mpi.so.9.0.00.000.02
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.050.39
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.030.24
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.030.24
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.030.24
Loop 17317 - pme_grid.cpp:449-455 - libgromacs_mpi.so.9.0.0+0.000.03
Loop 17318 - pme_grid.cpp:451-455 - libgromacs_mpi.so.9.0.0+0.000.03
Loop 17316 - pme_grid.cpp:453-455 - libgromacs_mpi.so.9.0.00.000.03
Loop 17311 - pme_grid.cpp:465-471 - libgromacs_mpi.so.9.0.0+0.000.03
Loop 17312 - pme_grid.cpp:467-471 - libgromacs_mpi.so.9.0.0+0.000.03
Loop 17310 - pme_grid.cpp:469-471 - libgromacs_mpi.so.9.0.00.000.03
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.040.35
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.35
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.9.0.00.040.33
compute_1d_small_fwdlibmkl_def.so.20.040.32
compute_1d_small_bwdlibmkl_def.so.20.040.31
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.030.29
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.030.24
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.030.24
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.030.24
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.9.0.00.030.27
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.030.27
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.030.27
unknown_functionlibgromacs_mpi.so.9.0.00.030.26
compute_1d_small_bwdlibmkl_def.so.20.030.26
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.030.25
.omp_outlined.#0xb09d40+libgromacs_mpi.so.9.0.00.030.25
Loop 1428 - mdatoms.cpp:268-438 - libgromacs_mpi.so.9.0.0+0.000.01
Loop 1427 - mtop_lookup.h:93-106 - libgromacs_mpi.so.9.0.00.000.01
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.25
atan2flibm.so.60.030.24
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.030.22
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.030.22
compute_1d_small_fwdlibmkl_def.so.20.030.22
gmx_fft_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.22
mkl_serv_verbose_modelibmkl_core.so.20.030.21
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.020.20
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.020.13
Loop 1800 - grid.cpp:330-408 - libgromacs_mpi.so.9.0.0+0.000.01
Loop 1801 - grid.cpp:386-388 - libgromacs_mpi.so.9.0.00.000.01
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.020.20
explibm.so.60.020.19
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.020.18
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.010.12
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.010.12
Loop 1790 - grid.cpp:923-925 - libgromacs_mpi.so.9.0.00.000.01
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.9.0.00.020.15
Loop 3502 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.000.03
Loop 3548 - partition.cpp:647-649 - libgromacs_mpi.so.9.0.00.000.03
Loop 3488 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.000.02
Loop 3499 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.000.02
Loop 3498 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.000.01
Loop 3484 - ga2la.h:158-158 - libgromacs_mpi.so.9.0.00.000.01
Loop 3493 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.000.00
Loop 3501 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.000.00
Loop 3491 - stl_algobase.h:385-385 - libgromacs_mpi.so.9.0.00.000.00
Loop 3504 - partition.cpp:2557-2561 - libgromacs_mpi.so.9.0.00.000.00
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.020.15
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.010.06
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.010.06
Loop 1577 - domdec_constraints.cpp:226-236 - libgromacs_mpi.so.9.0.00.010.06
Loop 1568 - mtop_lookup.h:93-106 - libgromacs_mpi.so.9.0.00.000.00
.omp_outlined..73+libgromacs_mpi.so.9.0.00.020.14
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.020.14
.omp_outlined.#0xbe6fe0libgromacs_mpi.so.9.0.00.020.13
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.020.13
mkl_dft_def_transfer_ipp_mkl_errorlibmkl_def.so.20.020.13
acosflibm.so.60.010.12
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)+libgromacs_mpi.so.9.0.00.010.11
Loop 3136 - domdec_constraints.cpp:286-347 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 3137 - mtop_lookup.h:93-106 - libgromacs_mpi.so.9.0.00.000.00
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.010.10
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.000.03
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.9.0.00.010.10
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.010.10
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.9.0.00.010.10
Loop 3315 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.000.02
Loop 3316 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.000.02
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.9.0.00.010.09
gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.010.09
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.010.09
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.010.09
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.010.09
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.010.05
__kmp_serialized_parallellibomp.so0.010.05
.omp_outlined.+libgromacs_mpi.so.9.0.00.010.05
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.010.05
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.010.05
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.010.05
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.9.0.00.000.03
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.9.0.00.000.02
__kmp_join_calllibomp.so0.000.02
.plt.sec@startlibm.so.60.000.02
__kmpc_end_serialized_parallellibomp.so0.000.01
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.000.01
__kmp_fork_calllibomp.so0.000.01
do_lookup_xld-linux-x86-64.so.20.000.01
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)+libgromacs_mpi.so.9.0.00.000.00
Loop 14353 - constraintrange.cpp:79-152 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 14355 - constraintrange.cpp:83-85 - libgromacs_mpi.so.9.0.00.000.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.000.00
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.000.00
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.000.00
__tls_get_addrld-linux-x86-64.so.20.000.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.000.00
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