options

Profiling node ins01.benchmarkcenter.megware.com - process 14422 - thread 14422

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.9.0.034.084.51
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+32.724.33
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.025.453.37
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.05.260.70
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.250.16
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.760.10
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.761.56
f64xsubf128libm.so.69.681.28
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.09.191.21
erfcflibm.so.67.681.02
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.9.0.06.430.85
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+6.200.82
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.04.730.62
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.100.14
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.190.03
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.190.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.330.44
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.9.0.02.000.26
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.970.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.970.26
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.780.24
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.480.19
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.720.10
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.230.03
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.190.03
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.040.00
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.110.01
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1745 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1746 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.040.00
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.040.00
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.040.00
explibm.so.61.320.17
MPID_Progress_waitlibmpi.so.12.0.00.760.10
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.720.09
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.450.06
.omp_outlined..37+libgromacs_mpi.so.9.0.00.680.09
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.420.06
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.190.03
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.190.03
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.040.00
Loop 14923 - lincs.cpp:1146-1148 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.610.08
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.570.08
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.00
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.610.08
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.380.05
impi_shm_heap_progresslibmpi.so.12.0.00.610.08
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.530.07
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.490.06
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.490.06
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.450.06
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.9.0.00.420.06
.omp_outlined..28+libgromacs_mpi.so.9.0.00.420.06
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.420.06
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.420.06
MPIDI_SHMI_progresslibmpi.so.12.0.00.380.05
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.9.0.00.300.04
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.110.01
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.080.01
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.300.04
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.300.04
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.300.04
I_MPI_memcpy_sselibmpi.so.12.0.00.260.04
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.260.04
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.230.03
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.230.03
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.230.03
unknown_functionlibgromacs_mpi.so.9.0.00.260.04
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.9.0.00.230.03
__memset_avx512_unaligned_ermslibc.so.60.190.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.190.03
MPIDIG_send_origin_cblibmpi.so.12.0.00.190.03
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.150.02
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.080.01
Loop 3224 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.040.00
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.110.01
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.110.01
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.9.0.00.110.01
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.040.00
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.110.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.110.01
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.110.01
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 3570 - hashedmap.h:167-167 - libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.110.01
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.9.0.00.110.01
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
.plt.sec@startlibm.so.60.110.01
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.9.0.00.080.01
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.080.01
.omp_outlined..70+libgromacs_mpi.so.9.0.00.080.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.080.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.080.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.080.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.080.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.080.01
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.080.01
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.080.01
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.040.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.080.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.080.01
atanflibm.so.60.080.01
ewald_charge_correction(t_commrec const*, float, float, gmx::ArrayRef, float, float const (*) [3], float*, float (*) [3])libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.040.00
pme_receive_force_ener(t_forcerec*, t_commrec const*, gmx::ForceWithVirial*, gmx_enerdata_t*, bool, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)libgromacs_mpi.so.9.0.00.040.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.040.00
gmx_sumd(unsigned long, double*, t_commrec const*)libgromacs_mpi.so.9.0.00.040.00
MPI_Waitalllibmpi.so.12.0.00.040.00
gmx::ImdSession::updateEnergyRecordAndSendPositionsAndEnergies(bool, long, bool)libgromacs_mpi.so.9.0.00.040.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.00
.omp_outlined..17+libgromacs_mpi.so.9.0.00.040.00
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.040.00
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.040.00
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.040.00
void ddSendrecv >(gmx_domdec_t const*, int, int, gmx::ArrayRef >, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.040.00
dd_sendrecv2_rvec(gmx_domdec_t const*, int, float (*) [3], int, float (*) [3], int, float (*) [3], int, float (*) [3], int)libgromacs_mpi.so.9.0.00.040.00
dd_force_flop_stop(gmx_domdec_t*, t_nrnb*)libgromacs_mpi.so.9.0.00.040.00
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.040.00
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.040.00
__kmp_serialized_parallellibomp.so0.040.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.040.00
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.040.00
MPI_Irecvlibmpi.so.12.0.00.040.00
___kmp_allocate_align(unsigned long, unsigned long)libomp.so0.040.00
atan2flibm.so.60.040.00
_dl_relocate_objectld-linux-x86-64.so.20.040.00
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