options

Profiling node ins01.benchmarkcenter.megware.com - process 20276 - thread 20276

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.9.0.045.1917.91
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+43.6017.28
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.021.888.67
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.012.835.08
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.05.832.31
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.550.62
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.000.40
Loop 836 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.520.20
MPIDI_SHMGR_Gatherlibmpi.so.12.0.013.755.45
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.9.0.07.583.00
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.442.95
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.03.701.46
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.02.420.96
Loop 842 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.910.36
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.160.06
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.140.05
Loop 843 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.110.04
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.06.272.48
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.03.311.31
f64xsubf128libm.so.63.311.31
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.02.661.06
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.460.58
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.300.51
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.300.51
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.480.19
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.420.16
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.300.12
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.100.04
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.100.04
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.02
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.01
Loop 1770 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1771 - pairlist.cpp:2868-3308 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1772 - pairlist.cpp:2883-2886 - libgromacs_mpi.so.9.0.00.010.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.010.00
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.01
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.010.00
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.050.02
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.010.00
erfcflibm.so.62.561.02
.omp_outlined..37+libgromacs_mpi.so.9.0.01.270.51
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.680.27
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.290.11
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.260.10
Loop 14922 - lincs.cpp:1205-1207 - libgromacs_mpi.so.9.0.00.030.01
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.150.06
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.150.06
Loop 14914 - lincs.cpp:1265-1273 - libgromacs_mpi.so.9.0.00.030.01
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.01.200.47
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.490.19
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.490.19
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.490.19
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.01.090.43
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+1.050.41
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.01.050.41
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.00.810.32
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.9.0.00.620.24
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.060.02
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.060.02
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.9.0.00.620.24
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.620.24
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.620.24
MPID_Progress_waitlibmpi.so.12.0.00.620.24
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.530.21
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.530.21
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.9.0.00.520.20
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.190.07
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.080.03
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.080.03
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.9.0.00.500.20
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.480.19
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.030.01
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.500.20
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.370.14
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.9.0.00.390.15
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.090.03
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.090.03
explibm.so.60.380.15
impi_shm_heap_progresslibmpi.so.12.0.00.340.13
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.340.13
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.340.13
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.340.13
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.320.12
Loop 2994 - domdec.cpp:426-435 - libgromacs_mpi.so.9.0.00.030.01
atanflibm.so.60.280.11
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.260.10
.omp_outlined..28+libgromacs_mpi.so.9.0.00.250.10
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.240.09
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.240.09
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.9.0.00.240.09
Loop 16803 - bonded.cpp:2179-2256 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 16804 - bonded.cpp:2185-2213 - libgromacs_mpi.so.9.0.00.040.01
MPIDI_SHMI_progresslibmpi.so.12.0.00.230.09
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.230.09
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.210.08
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.210.08
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.210.08
pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)libgromacs_mpi.so.9.0.00.210.08
__memset_avx512_unaligned_ermslibc.so.60.190.07
__GI___printf_fp_llibc.so.60.180.07
__acosf_finitelibm.so.60.160.06
MPID_Progress_completion_count_getlibmpi.so.12.0.00.150.06
.omp_outlined..17+libgromacs_mpi.so.9.0.00.150.06
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.110.04
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.110.04
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.140.05
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.9.0.00.140.05
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.140.05
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.9.0.00.130.05
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.130.05
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.110.04
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.110.04
.omp_outlined.+libgromacs_mpi.so.9.0.00.110.04
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.110.04
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.110.04
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.110.04
__atan2f_finitelibm.so.60.110.04
.omp_outlined..70+libgromacs_mpi.so.9.0.00.100.04
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.060.02
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.040.01
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.100.04
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.9.0.00.100.04
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists+libgromacs_mpi.so.9.0.00.100.04
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.050.02
.omp_outlined..65+libgromacs_mpi.so.9.0.00.090.03
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.090.03
.omp_outlined.#0xb09d40+libgromacs_mpi.so.9.0.00.090.03
Loop 1428 - mdatoms.cpp:268-438 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1427 - mtop_lookup.h:93-106 - libgromacs_mpi.so.9.0.00.010.00
__vfprintf_internallibc.so.60.090.03
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.9.0.00.080.03
Loop 3482 - hashedmap.h:292-293 - libgromacs_mpi.so.9.0.00.030.01
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.080.03
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.030.01
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.060.02
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.9.0.00.040.01
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.030.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.040.01
Loop 14192 - new_allocator.h:111-162 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14193 - calc_verletbuf.cpp:167-548 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14195 - hashtable.h:1840-1843 - libgromacs_mpi.so.9.0.00.010.00
I_MPI_memcpy_sselibmpi.so.12.0.00.040.01
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.9.0.00.040.01
Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.010.00
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.040.01
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3240 - domdec_specatomcomm.cpp:222-252 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3241 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.030.01
Loop 3236 - stl_iterator.h:1028-1182 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3237 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.010.00
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.9.0.00.040.01
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.01
.plt.sec@startlibm.so.60.040.01
(anonymous namespace)::calc_one_bond(int, int, InteractionDefinitions const&, gmx::ArrayRef, int, WorkDivision const&, float const (*) [3], float (*) [4], float (*) [3], t_forcerec const*, t_pbc const*, gmx_grppairener_t*, t_nrnb*, gmx::ArrayRef...libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
.omp_outlined..73+libgromacs_mpi.so.9.0.00.030.01
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.030.01
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.030.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.030.01
__memcpy_avx512_unaligned_ermslibc.so.60.030.01
mk_mshift(_IO_FILE*, t_graph*, PbcType, float const (*) [3], float const (*) [3])libgromacs_mpi.so.9.0.00.030.01
gmx_reverse_top_t::hasPositionRestraints() constlibgromacs_mpi.so.9.0.00.030.01
gmx_reverse_top_t::hasIntermolecularInteractions() constlibgromacs_mpi.so.9.0.00.030.01
dd_check_ftype(int, ReverseTopOptions const&)libgromacs_mpi.so.9.0.00.030.01
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.030.01
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)+libgromacs_mpi.so.9.0.00.030.01
Loop 3136 - domdec_constraints.cpp:286-347 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3138 - ga2la.h:112-126 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3139 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.010.00
Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range, gmx::ArrayRef const>, int, int const*, int, int, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.01
.omp_outlined.#0xb00250libgromacs_mpi.so.9.0.00.030.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.030.01
__kmp_fork_calllibomp.so0.030.01
__kmp_get_global_thread_id_reglibomp.so0.030.01
MPI_Irecvlibmpi.so.12.0.00.030.01
gmx::InMemoryDeserializer::doReal(float*)libgromacs_mpi.so.9.0.00.030.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.010.00
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.9.0.00.010.00
std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, ...libgromacs_mpi.so.9.0.00.010.00
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.9.0.00.010.00
gmx::SettleData::setConstraints(InteractionList const&, int, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.010.00
.omp_outlined..4+libgromacs_mpi.so.9.0.00.010.00
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.010.00
gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const*, gmx::Lincs*)libgromacs_mpi.so.9.0.00.010.00
gmx::Constraints::Impl::apply(bool, bool, long, int, float, gmx::ArrayRefWithPadding >, gmx::ArrayRefWithPadding >, gmx::ArrayRef >, float const (*) [3], float, float*, gmx::ArrayRefWi...libgromacs_mpi.so.9.0.00.010.00
getGroupType(SimulationGroups const&, SimulationAtomGroupType, int)libgromacs_mpi.so.9.0.00.010.00
AtomIterator::operator==(AtomIterator const&) constlibgromacs_mpi.so.9.0.00.010.00
set_pbc_simd(t_pbc const*, float*)libgromacs_mpi.so.9.0.00.010.00
void putAtomsInBoxTemplated(PbcType, float const (*) [3], float const (*) [3], gmx::ArrayRef >, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.010.00
gmx::ThreadedForceBuffer::reduce(gmx::ForceWithShiftForces*, float*, gmx_grppairener_t*, gmx::ArrayRef, gmx::StepWorkload const&, int)libgromacs_mpi.so.9.0.00.010.00
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.010.00
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.010.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.010.00
inflate_fastlibmpi.so.12.0.00.010.00
gmx_reverse_top_t::molblockIndices() constlibgromacs_mpi.so.9.0.00.010.00
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.010.00
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.010.00
nral_rt(int)libgromacs_mpi.so.9.0.00.010.00
gmx::ListOfLists::pushBack(gmx::ArrayRef)libgromacs_mpi.so.9.0.00.010.00
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.010.00
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.010.00
dd_move_x_constraints(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx::ArrayRef >, bool)libgromacs_mpi.so.9.0.00.010.00
MPIC_Recvlibmpi.so.12.0.00.010.00
MPIC_Sendlibmpi.so.12.0.00.010.00
ddReopenBalanceRegionCpu(gmx_domdec_t const*)libgromacs_mpi.so.9.0.00.010.00
computeAtomGroupDomainIndex(gmx_domdec_t const&, gmx_ddbox_t const&, float const (&) [3][3], gmx::ArrayRef > const>, int, int, float const (*) [3], float (*) [3], float (*) [3])libgromacs_mpi.so.9.0.00.010.00
dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const (*) [3], gmx::DDBondedChecking, float*, float*)libgromacs_mpi.so.9.0.00.010.00
__GI___libc_malloclibc.so.60.010.00
_int_freelibc.so.60.010.00
getVdwKernelType(Nbnxm::KernelType, LJCombinationRule, VanDerWaalsType, InteractionModifiers, LongRangeVdW)libgromacs_mpi.so.9.0.00.010.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.010.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.010.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.010.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.010.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.010.00
__kmp_serialized_parallellibomp.so0.010.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.010.00
__kmp_push_num_threadslibomp.so0.010.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.010.00
_IO_file_xsputnlibc.so.60.010.00
MPI_Isendlibmpi.so.12.0.00.010.00
_IO_fwritelibc.so.60.010.00
__mpn_mul_1libc.so.60.010.00
atan2flibm.so.60.010.00
acosflibm.so.60.010.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.010.00
unknown_functionlibgromacs_mpi.so.9.0.00.010.00
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