options

Functions and Loops

57 loops and 76 functions have been discarded from the report because their coverage is lower than the threshold set by object_coverage_threshold (0.01%). It represents about 0% of the application. To include them, change the value of object_coverage_threshold in the experiment directory configuration file, then rerun the command with the additionnal parameter --force-static-analysis

▼Colums Filter

Coverage 1x1 (%) Max Time Over Threads 1x1 (s) Time w.r.t. Wall Time 1x1 (s) Nb Threads 1x1 Deviation (coverage) 1x1 Deviation (walltime) 1x1 Categories 1x1 GFLOPS 1x1 Compilation Options
NameModuleCoverage 1x1 (%)Max Time Over Threads 1x1 (s)Time w.r.t. Wall Time 1x1 (s)Nb Threads 1x1Deviation (coverage) 1x1Deviation (walltime) 1x1Categories 1x1GFLOPS 1x1Compilation Options
►nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)+libgromacs_mpi.so.748.89137.95137.9510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.0052.47GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 2242 - kernel_outer.h:333-595 - libgromacs_mpi.so.7 [...]+1.113.133.1410.000.0017.96
○Loop 2243 - kernel_outer.h:547-547 - libgromacs_mpi.so.7 [...]32.1590.7290.7210.000.0053.56
○Loop 2247 - kernel_outer.h:565-565 - libgromacs_mpi.so.7 [...]11.733.0133.0110.000.0055.88
○Loop 2244 - avx512fintrin.h:371-15343 - libgromacs_mpi.so.7 [...]1.644.634.6310.000.0039.59
○Loop 2248 - avx512fintrin.h:371-15343 - libgromacs_mpi.so.7 [...]1.133.193.1910.000.0049.33
○Loop 2246 - kernel_outer.h:581-581 - libgromacs_mpi.so.7 [...]1.022.892.8910.000.0042.52
○Loop 2245 - kernel_outer.h:575-578 - libgromacs_mpi.so.7 [...]0.130.370.3710.000.0038.27
►nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)+libgromacs_mpi.so.77.3220.6520.6510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.0060.22GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 2249 - kernel_outer.h:333-603 - libgromacs_mpi.so.7 [...]+0.170.480.4810.000.0022.08
○Loop 2250 - kernel_outer.h:547-547 - libgromacs_mpi.so.7 [...]4.8413.6713.6710.000.0060.19
○Loop 2254 - kernel_outer.h:565-565 - libgromacs_mpi.so.7 [...]1.775510.000.0065.22
○Loop 2251 - avx512fintrin.h:371-15343 - libgromacs_mpi.so.7 [...]0.190.540.5410.000.0059.13
○Loop 2255 - avx512fintrin.h:371-15343 - libgromacs_mpi.so.7 [...]0.180.50.510.000.0064.48
○Loop 2253 - kernel_outer.h:581-581 - libgromacs_mpi.so.7 [...]0.150.410.4110.000.0043.51
○Loop 2252 - kernel_outer.h:575-578 - libgromacs_mpi.so.7 [...]0.020.050.0510.000.0041.60
►spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]+libgromacs_mpi.so.75.1414.514.510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.004.15GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15853 - pme_spread.cpp:186-988 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 15856 - stl_vector.h:1258-1258 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 15854 - pme_spread.cpp:186-988 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 15867 - pme_spread.cpp:277-292 - libgromacs_mpi.so.7 [...]+2.065.815.8110.000.003.64
○Loop 15871 - pme_spread.cpp:277-284 - libgromacs_mpi.so.7 [...]0.010.030.0310.000.002.67
►Loop 15869 - pme_spread.cpp:292-292 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15870 - pme_spread.cpp:292-292 - libgromacs_mpi.so.700000.000.000.00
○Loop 15868 - pme_spread.cpp:291-291 - libgromacs_mpi.so.700000.000.000.00
►Loop 15855 - pme_spread.cpp:186-988 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 15862 - pme_spread.cpp:358-400 - libgromacs_mpi.so.7 [...]+3.078.668.6510.000.004.50
○Loop 15863 - pme_simd4.h:138-141 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 15866 - pme_spread.cpp:400-400 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15865 - pme_spread.cpp:400-400 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15864 - pme_spread.cpp:400-400 - libgromacs_mpi.so.700000.000.000.00
►Loop 15859 - pme_spread.cpp:439-447 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15860 - pme_spread.cpp:441-447 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15861 - pme_spread.cpp:445-447 - libgromacs_mpi.so.700000.000.000.00
►Loop 15857 - pme_spread.cpp:188-199 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 15858 - pme_spread.cpp:197-199 - libgromacs_mpi.so.700000.000.000.00
►gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)+libgromacs_mpi.so.74.312.1412.1410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.0019.88GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15683 - pme_gather.cpp:81-348 - libgromacs_mpi.so.7 [...]+4.312.1412.1410.000.0019.88
○Loop 15684 - pme_gather.cpp:247-251 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 15687 - pme_gather.cpp:103-124 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15686 - pme_gather.cpp:107-124 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15685 - pme_gather.cpp:116-120 - libgromacs_mpi.so.700000.000.000.00
►solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.72.727.697.6910.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.007.22GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15807 - pme_solve.cpp:234-561 - libgromacs_mpi.so.7 [...]+0.220.610.6110.000.003.87
○Loop 15815 - pme_solve.cpp:534-543 - libgromacs_mpi.so.70.641.791.7910.000.004.51
○Loop 15816 - pme_solve.cpp:522-531 - libgromacs_mpi.so.70.571.61.610.000.004.61
○Loop 15813 - pme_solve.cpp:555-561 - libgromacs_mpi.so.70.461.31.310.000.005.48
○Loop 15808 - pme_solve.cpp:499-511 - libgromacs_mpi.so.70.391.11.110.000.003.25
○Loop 15814 - pme_solve.cpp:234-234 - libgromacs_mpi.so.7 [...]0.170.480.4810.000.0046.42
○Loop 15809 - pme_solve.cpp:486-496 - libgromacs_mpi.so.70.090.250.2510.000.002.92
○Loop 15812 - pme_solve.cpp:441-454 - libgromacs_mpi.so.70.070.190.1910.000.004.42
○Loop 15811 - pme_solve.cpp:457-470 - libgromacs_mpi.so.70.070.20.210.000.003.80
○Loop 15810 - pme_solve.cpp:473-475 - libgromacs_mpi.so.70.040.10.110.000.001.80
○Loop 15806 - pme_solve.cpp:234-234 - libgromacs_mpi.so.7 [...]0.020.050.0510.000.0045.00
►gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) [clone .isra.0]+libgromacs_mpi.so.72.557.187.1810.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.70GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 13981 - lincs.cpp:320-340 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 13980 - lincs.cpp:322-340 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 13982 - lincs.cpp:332-336 - libgromacs_mpi.so.700000.000.000.00
►Loop 13985 - lincs.cpp:270-287 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 13984 - lincs.cpp:270-287 - libgromacs_mpi.so.7+00010.000.000.00
►Loop 13986 - lincs.cpp:276-287 - libgromacs_mpi.so.7+2.547.187.1810.000.000.70
○Loop 13987 - lincs.cpp:282-284 - libgromacs_mpi.so.700000.000.000.00
○Loop 13983 - lincs.cpp:320-322 - libgromacs_mpi.so.700000.000.000.00
►nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)+libgromacs_mpi.so.71.865.265.2610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.0021.87GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 2725 - kernel_prune.cpp:76-163 - libgromacs_mpi.so.7 [...]+0.090.260.2610.000.0013.54
○Loop 2726 - kernel_prune.cpp:109-163 - libgromacs_mpi.so.7 [...]1.775510.000.0022.30
○fftwf_codelet_hc2cfdftv_12_sse2libfftw3f.so.3.6.101.674.714.7110.000.00Math (%): 100.005.83
○fftwf_rdft2_solvelibfftw3f.so.3.6.101.484.174.1710.000.00Math (%): 100.001.29
►makeClusterListSimd2xnn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)+libgromacs_mpi.so.71.263.543.5410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.004.76GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 3678 - pairlist_simd_2xmm.h:130-176 - libgromacs_mpi.so.7 [...]0.712.022.0210.000.004.14
○Loop 3679 - pairlist_simd_2xmm.h:237-243 - libgromacs_mpi.so.7 [...]0.180.520.5210.000.000.00
○Loop 3680 - pairlist_simd_2xmm.h:185-231 - libgromacs_mpi.so.7 [...]0.180.510.5110.000.006.90
○fftwf_codelet_n1fv_13_avxlibfftw3f.so.3.6.101.223.443.4410.000.00Math (%): 100.003.20
○fftwf_codelet_n1bv_11_avxlibfftw3f.so.3.6.101.153.253.2510.000.00Math (%): 100.007.14
►gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa...+libgromacs_mpi.so.71.143.23.210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.003.48GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 14003 - lincs.cpp:1085-1089 - libgromacs_mpi.so.7 [...]+0.411.161.1710.000.001.21
○Loop 14005 - lincs.cpp:1087-1089 - libgromacs_mpi.so.7 [...]0.060.170.1710.000.001.24
○Loop 14002 - lincs.cpp:798-809 - libgromacs_mpi.so.7 [...]0.41.141.1410.000.005.89
○Loop 14004 - lincs.cpp:1098-1098 - libgromacs_mpi.so.7 [...]0.030.080.0810.000.000.00
►Loop 13995 - lincs.cpp:919-1238 - libgromacs_mpi.so.7 [...]+00010.000.000.00
○Loop 13996 - lincs.cpp:1215-1223 - libgromacs_mpi.so.70.020.060.0610.000.003.33
○Loop 13997 - lincs.cpp:1202-1207 - libgromacs_mpi.so.700000.000.000.00
►Loop 13999 - lincs.cpp:919-1173 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 14001 - lincs.cpp:919-930 - libgromacs_mpi.so.7 [...]0.140.380.3810.000.006.74
○Loop 14000 - lincs.cpp:1155-1155 - libgromacs_mpi.so.7 [...]0.070.180.1810.000.000.00
○Loop 13998 - lincs.cpp:1193-1195 - libgromacs_mpi.so.700.010.0110.000.003.00
►PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]+libgromacs_mpi.so.71.123.153.1510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.48GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 3725 - pairlist.cpp:189-4014 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3718 - pairlist.cpp:189-4014 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3719 - clusterdistancekerneltype.h:89-89 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 3720 - pairlist.cpp:2170-4014 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3692 - pairlist.cpp:2170-4014 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3693 - iterator_interface.hpp:305-305 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 3690 - pairlist.cpp:189-3518 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3691 - pairlist.cpp:3053-3053 - libgromacs_mpi.so.700000.000.000.00
○Loop 3721 - clusterdistancekerneltype.h:79-79 - libgromacs_mpi.so.700000.000.000.00
►Loop 3689 - pairlist.cpp:189-3518 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3729 - new_allocator.h:187-187 - libgromacs_mpi.so.7 [...]+0.080.210.2110.000.000.38
○Loop 3731 - pairlist.cpp:1981-1985 - libgromacs_mpi.so.70.030.070.0810.000.000.00
►Loop 3737 - stl_algobase.h:262-262 - libgromacs_mpi.so.7 [...]+0.030.080.0810.000.000.00
►Loop 3738 - pairlist.cpp:607-1420 - libgromacs_mpi.so.7 [...]+0.160.460.4610.000.000.00
○Loop 3740 - pairlist.cpp:607-1332 - libgromacs_mpi.so.7 [...]0.020.060.0610.000.000.00
○Loop 3739 - pairlist.cpp:1316-1324 - libgromacs_mpi.so.7 [...]0.010.010.0110.000.000.00
○Loop 3732 - pairlist.cpp:1991-1995 - libgromacs_mpi.so.70.010.030.0310.000.000.00
►Loop 3742 - pairlist.cpp:2922-3472 - libgromacs_mpi.so.7 [...]+0.010.040.0410.000.0012.75
►Loop 3743 - pairlist.cpp:2922-3472 - libgromacs_mpi.so.7 [...]+0.431.21.210.000.000.63
○Loop 3745 - pairlist.cpp:3408-3409 - libgromacs_mpi.so.70.30.850.8510.000.000.16
○Loop 3744 - stl_algobase.h:931-931 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3746 - pairlist.cpp:3393-3394 - libgromacs_mpi.so.700000.000.000.00
►Loop 3734 - stl_vector.h:990-1936 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3735 - pairlist.cpp:1432-1644 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3736 - pairlist.cpp:1432-1644 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3741 - pairlist.cpp:607-1255 - libgromacs_mpi.so.7 [...]00010.000.000.00
○Loop 3733 - pairlist.cpp:1998-2000 - libgromacs_mpi.so.700.010.0110.000.000.00
○Loop 3728 - pairlist.cpp:3238-3267 - libgromacs_mpi.so.70.010.020.0210.000.000.50
○Loop 3724 - pairlist.cpp:2891-2893 - libgromacs_mpi.so.700000.000.000.00
○Loop 3723 - pairlist.cpp:2891-2893 - libgromacs_mpi.so.700000.000.000.00
►Loop 3726 - pairlist.cpp:3179-3514 - libgromacs_mpi.so.7 [...]+00010.000.000.00
○Loop 3727 - pairlist.cpp:3207-3238 - libgromacs_mpi.so.7 [...]0.030.070.0710.000.000.29
►Loop 3747 - pairlist.cpp:258-3133 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3748 - pairlist.cpp:258-3129 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3730 - pairlist.cpp:1514-1514 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3722 - clusterdistancekerneltype.h:89-89 - libgromacs_mpi.so.700000.000.000.00
►Loop 3695 - clusterdistancekerneltype.h:82-89 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3696 - pairlist.cpp:613-3490 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3697 - pairlist.cpp:613-3490 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3698 - pairlist.cpp:613-3490 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3699 - alloc_traits.h:276-276 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3701 - pairlist.cpp:2348-2358 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 3713 - pairlist.cpp:2957-3450 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3714 - pairlist.cpp:2957-3450 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3715 - pairlist.cpp:2957-2959 - libgromacs_mpi.so.700000.000.000.00
○Loop 3716 - pairlist.cpp:3408-3409 - libgromacs_mpi.so.700000.000.000.00
○Loop 3717 - pairlist.cpp:3393-3394 - libgromacs_mpi.so.700000.000.000.00
○Loop 3700 - pairlist.cpp:2233-2242 - libgromacs_mpi.so.700000.000.000.00
►Loop 3702 - pairlist.cpp:1432-1834 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3704 - stl_vector.h:990-1936 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3706 - pairlist.cpp:1432-1816 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3705 - grid.h:239-295 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3707 - pairlist.cpp:1432-1816 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3703 - alloc_traits.h:276-276 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 3708 - pairlist.cpp:613-1938 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 3709 - pairlist.cpp:613-1938 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 3711 - pairlist.cpp:613-1332 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3710 - pairlist.cpp:1316-1324 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3712 - pairlist.cpp:613-1255 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 3694 - pairlist.cpp:258-3133 - libgromacs_mpi.so.7 [...]00000.000.000.00
○fftwf_codelet_t2sv_16_sse2libfftw3f.so.3.6.101.042.942.9410.000.00Math (%): 100.006.34
►spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0]+libgromacs_mpi.so.70.912.572.5710.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.002.22GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15883 - pme_spread.cpp:71-918 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 15882 - pme_spread.cpp:104-145 - libgromacs_mpi.so.7 [...]0.912.572.5710.000.002.22
○Loop 15886 - pme_spread.cpp:96-98 - libgromacs_mpi.so.700000.000.000.00
○Loop 15885 - pme_spread.cpp:154-156 - libgromacs_mpi.so.700000.000.000.00
○Loop 15884 - pme_spread.cpp:172-174 - libgromacs_mpi.so.700000.000.000.00
○fftwf_cpy2dlibfftw3f.so.3.6.100.912.582.5810.000.00Math (%): 100.000.00
►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*...+libgromacs_mpi.so.70.882.472.4710.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.007.21GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15438 - bonded.cpp:1151-1177 - libgromacs_mpi.so.7 [...]+0.712210.000.008.74
○Loop 15439 - bonded.cpp:1157-1177 - libgromacs_mpi.so.70.170.470.4710.000.000.68
►void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, false>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) [clone .constprop.0]+libgromacs_mpi.so.70.852.412.4110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.009.83GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 14221 - settle.cpp:423-431 - libgromacs_mpi.so.7 [...]0.852.412.4110.000.009.83
►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*,...+libgromacs_mpi.so.70.822.32.310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.008.99GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15433 - bonded.cpp:2022-2124 - libgromacs_mpi.so.7 [...]+0.551.561.5610.000.0012.95
○Loop 15434 - bonded.cpp:2072-2095 - libgromacs_mpi.so.70.260.730.7410.000.000.65
►do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<bool>, gmx::ArrayRef<unsigned short>, ...+libgromacs_mpi.so.70.762.152.1510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.003.63GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15583 - pairs.cpp:863-893 - libgromacs_mpi.so.7 [...]+0.441.251.2510.000.005.42
○Loop 15584 - pairs.cpp:869-893 - libgromacs_mpi.so.7 [...]0.20.570.5710.000.000.98
○Loop 15581 - pairs.cpp:606-824 - libgromacs_mpi.so.7 [...]0.120.330.3310.000.001.45
○Loop 15585 - pairs.cpp:863-925 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 15582 - pairs.cpp:606-818 - libgromacs_mpi.so.7 [...]00000.000.000.00
○(anonymous namespace)::dih_angle_simd(float const (*) [3], int const*, int const*, int const*, int const*, float const*, gmx::SimdFloat*, gmx::SimdFloat*, gmx::SimdFloat*, gmx::SimdFloat*, gmx::SimdFloat*, gmx::SimdFloat*, gmx::SimdFloat*, gmx::SimdFloat*,...libgromacs_mpi.so.70.691.961.9610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.0011.84GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, float (*) [3])+libgromacs_mpi.so.70.651.821.8210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.003.77GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 13979 - lincs.cpp:368-383 - libgromacs_mpi.so.7 [...]0.651.821.8210.000.003.77
○Loop 13978 - lincs.cpp:388-401 - libgromacs_mpi.so.7 [...]00000.000.000.00
○fftwf_codelet_t1fv_32_avxlibfftw3f.so.3.6.100.641.821.8210.000.00Math (%): 100.0015.65
►copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.70.641.811.8110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15716 - pme_grid.cpp:395-404 - libgromacs_mpi.so.7+0.070.190.1910.000.000.00
○Loop 15717 - pme_grid.cpp:402-404 - libgromacs_mpi.so.70.581.631.6310.000.000.00
○fftwf_codelet_t1bv_32_avxlibfftw3f.so.3.6.100.621.751.7510.000.00Math (%): 100.0014.67
○__nss_database_lookuplibc.so.60.581.631.6310.000.00Others (%): 100.000.00
►copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.70.551.541.5410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15713 - pme_grid.cpp:299-309 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15714 - pme_grid.cpp:301-309 - libgromacs_mpi.so.7+0.010.020.0210.000.000.00
○Loop 15715 - pme_grid.cpp:303-309 - libgromacs_mpi.so.7 [...]0.541.521.5210.000.000.00
►pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)+libgromacs_mpi.so.70.431.211.2110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.64GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 5339 - pbc.cpp:989-1006 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 5338 - pbc.cpp:899-909 - libgromacs_mpi.so.7 [...]00000.000.000.00
►gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co...+libgromacs_mpi.so.70.41.111.1110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.004.08GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 14344 - update.cpp:358-1813 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 14342 - update.cpp:358-1813 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 14343 - array:200-200 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 14341 - update.cpp:358-1813 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 14340 - update.cpp:358-1813 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 14327 - stl_vector.h:1258-1263 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
○Loop 14337 - avx512fintrin.h:457-13377 - libgromacs_mpi.so.7 [...]0.350.990.9910.000.003.72
○Loop 14338 - update.cpp:361-387 - libgromacs_mpi.so.7 [...]0.040.110.1110.000.007.73
○Loop 14335 - update.cpp:893-910 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14334 - update.cpp:949-961 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14331 - update.cpp:361-387 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14339 - update.cpp:579-641 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14330 - update.cpp:579-641 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14329 - update.cpp:1137-1190 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14328 - update.cpp:1137-1190 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14336 - update.cpp:361-387 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14332 - update.cpp:361-387 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14333 - update.cpp:579-641 - libgromacs_mpi.so.7 [...]00000.000.000.00
○fftwf_codelet_hc2cfdft_2libfftw3f.so.3.6.100.320.90.910.000.00Math (%): 100.000.10
○fftwf_codelet_n1bv_64_avxlibfftw3f.so.3.6.100.320.910.9110.000.00Math (%): 100.0012.04
○fftwf_codelet_n2fv_32_avxlibfftw3f.so.3.6.100.30.840.8410.000.00Math (%): 100.0013.24
►copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.70.290.830.8310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 2745 - atomdata.cpp:226-236 - libgromacs_mpi.so.70.290.820.8210.000.000.00
○Loop 2744 - atomdata.cpp:240-250 - libgromacs_mpi.so.700000.000.000.00
○Loop 2742 - atomdata.cpp:207-217 - libgromacs_mpi.so.700000.000.000.00
○Loop 2739 - atomdata.cpp:256-258 - libgromacs_mpi.so.700000.000.000.00
○Loop 2740 - atomdata.cpp:180-184 - libgromacs_mpi.so.700000.000.000.00
○Loop 2746 - atomdata.cpp:161-165 - libgromacs_mpi.so.700000.000.000.00
○Loop 2743 - atomdata.cpp:193-203 - libgromacs_mpi.so.700000.000.000.00
○Loop 2741 - atomdata.cpp:172-176 - libgromacs_mpi.so.700000.000.000.00
○Loop 2747 - atomdata.cpp:154-158 - libgromacs_mpi.so.700000.000.000.00
○f64xsubf128libm.so.60.280.80.810.000.00Math (%): 100.001.15
○fftwf_rdft_solvelibfftw3f.so.3.6.100.270.770.7710.000.00Math (%): 100.001.26
○fftwf_transposelibfftw3f.so.3.6.100.260.750.7510.000.00Math (%): 100.0015.03
►reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0]+libgromacs_mpi.so.70.260.750.7510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.05GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 2752 - atomdata.cpp:1149-1268 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 2754 - atomdata.cpp:1173-1179 - libgromacs_mpi.so.7 [...]0.260.750.7510.000.001.05
○Loop 2755 - atomdata.cpp:1153-1159 - libgromacs_mpi.so.700000.000.000.00
○Loop 2753 - atomdata.cpp:1163-1169 - libgromacs_mpi.so.7 [...]00000.000.000.00
○atanflibm.so.60.250.70.710.000.00Math (%): 100.000.34
○evaluate_single(float, float, float const*, float, float, float, float, float*, float*)libgromacs_mpi.so.70.240.680.6810.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.85GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►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*, flo...+libgromacs_mpi.so.70.190.530.5310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.002.68GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 15461 - bonded.cpp:444-1084 - libgromacs_mpi.so.7 [...]0.190.530.5310.000.002.68
○erfcflibm.so.60.180.490.4910.000.00Math (%): 100.001.63
○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) [clone .isra.0]libgromacs_mpi.so.70.180.50.510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.26GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○__acosf_finitelibm.so.60.180.50.510.000.00Math (%): 100.000.74
►calc_ke_part_normal(gmx::ArrayRef<gmx::BasicVector<float> const>, t_grpopts const*, t_mdatoms const*, gmx_ekindata_t*, t_nrnb*, bool) [clone ._omp_fn.0]+libgromacs_mpi.so.70.180.490.4910.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.003.31GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 14065 - md_support.cpp:126-157 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 14066 - md_support.cpp:139-157 - libgromacs_mpi.so.7 [...]0.180.490.4910.000.003.31
○Loop 14067 - md_support.cpp:132-132 - libgromacs_mpi.so.7 [...]00000.000.000.00
○dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.70.170.480.4810.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.25GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone ._omp_fn.0]+libgromacs_mpi.so.70.160.440.4410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 14311 - update.cpp:1641-1641 - libgromacs_mpi.so.70.160.440.4410.000.000.00
►setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) [clone .isra.0]+libgromacs_mpi.so.70.140.390.3910.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 14259 - sim_util.cpp:466-466 - libgromacs_mpi.so.7 [...]0.120.350.3510.000.000.00
○Loop 14257 - sim_util.cpp:466-466 - libgromacs_mpi.so.7 [...]0.020.040.0410.000.000.00
○Loop 14258 - sim_util.cpp:466-466 - libgromacs_mpi.so.7 [...]00000.000.000.00
►gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()+libgromacs_mpi.so.70.140.40.410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 5110 - threaded_force_buffer.cpp:78-81 - libgromacs_mpi.so.7 [...]0.140.40.410.000.000.00
○Loop 5107 - threaded_force_buffer.cpp:90-92 - libgromacs_mpi.so.700000.000.000.00
○Loop 5108 - threaded_force_buffer.cpp:90-94 - libgromacs_mpi.so.700000.000.000.00
○Loop 5109 - stl_algobase.h:918-919 - libgromacs_mpi.so.700000.000.000.00
►void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl...+libgromacs_mpi.so.70.130.360.3610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.002.03GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 5088 - threaded_force_buffer.cpp:178-211 - libgromacs_mpi.so.7 [...]+0.020.040.0410.000.003.25
○Loop 5089 - threaded_force_buffer.cpp:200-200 - libgromacs_mpi.so.7 [...]0.110.320.3210.000.001.88
►Loop 5091 - threaded_force_buffer.cpp:207-211 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 5090 - threaded_force_buffer.cpp:209-211 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 5087 - threaded_force_buffer.cpp:182-186 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 5092 - threaded_force_buffer.cpp:178-182 - libgromacs_mpi.so.700000.000.000.00
○approx_2dof(float, float, float*, float*)libgromacs_mpi.so.70.130.360.3610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.42GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*) [clone .isra.0]+libgromacs_mpi.so.70.120.320.3210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.09GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 13548 - cmath:466-2141 - libgromacs_mpi.so.7 [...]0.030.090.0910.000.002.22
○fftwf_codelet_hb_32libfftw3f.so.3.6.100.120.340.3410.000.00Math (%): 100.004.15
○fftwf_codelet_hf_32libfftw3f.so.3.6.100.120.330.3310.000.00Math (%): 100.001.48
○bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.70.110.310.3110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.16GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○float (anonymous namespace)::dopdihs<(BondedKernelFlavor)2>(float, float, float, float, int, float, float, float*, float*)libgromacs_mpi.so.70.10.290.2910.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.10GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.70.090.240.2410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.002.25GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 13590 - calcvir.cpp:61-81 - libgromacs_mpi.so.7 [...]0.090.240.2410.000.002.25
►void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*)+libgromacs_mpi.so.70.090.260.2610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.0011.08GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 14222 - settle.cpp:423-674 - libgromacs_mpi.so.7 [...]0.090.250.2510.000.0011.52
►int assignInteractionsForAtom<true>(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<gmx::BasicVector<float> const>, Int...+libgromacs_mpi.so.70.080.210.2110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4424 - hashedmap.h:274-282 - libgromacs_mpi.so.7 [...]+0.050.150.1510.000.000.00
►Loop 4427 - stl_vector.h:1145-1145 - libgromacs_mpi.so.7 [...]+0.010.030.0310.000.000.00
○Loop 4426 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4428 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4425 - :0-0 - libgromacs_mpi.so.700000.000.000.00
►wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.70.080.230.2310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.96GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15722 - pme_grid.cpp:436-442 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15728 - pme_grid.cpp:438-442 - libgromacs_mpi.so.7+0.040.110.1110.000.000.45
○Loop 15727 - pme_grid.cpp:440-442 - libgromacs_mpi.so.700000.000.000.00
○Loop 15729 - pme_grid.cpp:438-440 - libgromacs_mpi.so.700000.000.000.00
►Loop 15718 - pme_grid.cpp:465-471 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15720 - pme_grid.cpp:467-471 - libgromacs_mpi.so.7+00010.000.000.00
○Loop 15719 - pme_grid.cpp:469-471 - libgromacs_mpi.so.70.020.060.0610.000.001.17
○Loop 15721 - pme_grid.cpp:467-469 - libgromacs_mpi.so.700000.000.000.00
►Loop 15723 - pme_grid.cpp:449-455 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15726 - pme_grid.cpp:451-453 - libgromacs_mpi.so.700000.000.000.00
►Loop 15725 - pme_grid.cpp:451-455 - libgromacs_mpi.so.7+00010.000.000.00
○Loop 15724 - pme_grid.cpp:453-455 - libgromacs_mpi.so.70.020.050.0510.000.001.80
○__atan2f_finitelibm.so.60.060.160.1610.000.00Math (%): 100.002.81
►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*, floa...+libgromacs_mpi.so.70.060.160.1610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.94GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15473 - bonded.cpp:1981-2010 - libgromacs_mpi.so.7 [...]+0.050.130.1310.000.002.38
○Loop 15474 - bonded.cpp:1996-2008 - libgromacs_mpi.so.7 [...]0.010.030.0310.000.000.00
○fftwf_dft_solvelibfftw3f.so.3.6.100.050.130.1310.000.00Math (%): 100.0016.23
►void make_exclusions_zone<true>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> > const&, gmx:...+libgromacs_mpi.so.70.050.150.1510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4437 - stl_vector.h:990-1936 - libgromacs_mpi.so.7 [...]+0.010.040.0410.000.000.00
►Loop 4440 - hashedmap.h:274-282 - libgromacs_mpi.so.7 [...]+0.040.110.1110.000.000.00
○Loop 4441 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4438 - hashedmap.h:274-282 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4439 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
►unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1]+libgromacs_mpi.so.70.050.150.1610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15696 - pme_grid.cpp:535-539 - libgromacs_mpi.so.7+00000.000.000.00
►Loop 15698 - pme_grid.cpp:535-539 - libgromacs_mpi.so.7+0.050.150.1610.000.000.00
○Loop 15697 - pme_grid.cpp:537-539 - libgromacs_mpi.so.700000.000.000.00
○Loop 15699 - pme_grid.cpp:535-537 - libgromacs_mpi.so.700000.000.000.00
○parse_printf_formatlibc.so.60.050.140.1410.000.00IO (%): 100.000.00
►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*...+libgromacs_mpi.so.70.050.150.1510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.006.67GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15435 - bonded.cpp:2138-2254 - libgromacs_mpi.so.7 [...]+0.020.060.0610.000.0016.67
○Loop 15436 - bonded.cpp:2185-2213 - libgromacs_mpi.so.70.030.090.0910.000.000.00
►dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>) [clone ._omp_fn.0]+libgromacs_mpi.so.70.040.110.1110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4257 - arrayref.h:78-260 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4258 - idef.h:232-235 - libgromacs_mpi.so.7 [...]+0.020.050.0510.000.000.00
►Loop 4259 - ga2la.h:112-126 - libgromacs_mpi.so.7 [...]+0.020.040.0410.000.000.00
○Loop 4262 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4263 - mtop_lookup.h:93-106 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4260 - ga2la.h:112-126 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
○Loop 4261 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
►atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone ._omp_fn.0]+libgromacs_mpi.so.70.040.10.110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 14078 - mdatoms.cpp:336-497 - libgromacs_mpi.so.7 [...]+0.040.10.110.000.000.00
○Loop 14079 - mtop_lookup.h:91-106 - libgromacs_mpi.so.7 [...]00010.000.000.00
►calcVerletBufferSize(gmx_mtop_t const&, float, t_inputrec const&, int, int, float, VerletbufListSetup const&)+libgromacs_mpi.so.70.040.110.1210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.92GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 13570 - calc_verletbuf.cpp:877-879 - libgromacs_mpi.so.700000.000.000.00
►Loop 13566 - cmath:466-466 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 13567 - calc_verletbuf.cpp:530-1126 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 13568 - calc_verletbuf.cpp:530-721 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 13569 - calc_verletbuf.cpp:530-721 - libgromacs_mpi.so.7 [...]0.040.110.1210.000.001.92
○Loop 13571 - stl_algobase.h:238-238 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) [clone .isra.0]+libgromacs_mpi.so.70.040.10.110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 2860 - grid.cpp:415-420 - libgromacs_mpi.so.70.030.080.0810.000.000.00
►Loop 2861 - grid.cpp:329-407 - libgromacs_mpi.so.7 [...]+0.010.010.0110.000.000.00
○Loop 2863 - grid.cpp:397-400 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 2862 - grid.cpp:385-389 - libgromacs_mpi.so.7 [...]00010.000.000.00
○Loop 2859 - grid.cpp:426-431 - libgromacs_mpi.so.700000.000.000.00
○unknown_kernel_regionkernel0.030.090.0910.000.00System (%): 100.001.78
○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) [clone .isra.0]libgromacs_mpi.so.70.030.070.0810.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.13GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►void get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)+libgromacs_mpi.so.70.030.080.0810.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.75GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 3654 - pairlist.cpp:281-285 - libgromacs_mpi.so.700.010.0110.000.001.00
○Loop 3655 - pairlist.cpp:273-276 - libgromacs_mpi.so.700.010.0110.000.000.00
○explibm.so.60.030.070.0710.000.00Math (%): 100.001.29
○_IO_vfprintflibc.so.60.030.070.0710.000.00IO (%): 100.000.00
►dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) [clone ._omp_fn.0]+libgromacs_mpi.so.70.020.050.0510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00
►Loop 4606 - - libgromacs_mpi.so.7 [...]+0.010.020.0210.000.000.00
►Loop 4605 - - libgromacs_mpi.so.7 [...]+0.010.030.0310.000.000.00
○Loop 4607 - - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4608 - - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4609 - - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4611 - - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4610 - - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4612 - - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4613 - - libgromacs_mpi.so.7 [...]00000.000.000.00
○Unknown functionlibgromacs_mpi.so.70.020.060.0610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.50
►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*, flo...+libgromacs_mpi.so.70.020.060.0610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.17GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 15472 - bonded.cpp:2960-3032 - libgromacs_mpi.so.7 [...]0.020.060.0610.000.001.17
►atomInMolblockFromGlobalAtomnr(gmx::ArrayRef<MolblockIndices const>, int)+libgromacs_mpi.so.70.020.060.0610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 4391 - stl_algo.h:574-586 - libgromacs_mpi.so.7 [...]0.010.010.0110.000.000.00
►setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone ._omp_fn.0]+libgromacs_mpi.so.70.020.050.0510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15533 - manage_threading.cpp:336-401 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 15532 - manage_threading.cpp:351-365 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 15535 - threaded_force_buffer.h:110-110 - libgromacs_mpi.so.7 [...]+0.020.050.0510.000.000.00
○Loop 15536 - threaded_force_buffer.h:110-110 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 15534 - utilities.h:57-57 - libgromacs_mpi.so.7 [...]00000.000.000.00
○atan2flibm.so.60.020.060.0610.000.00Math (%): 100.005.83
►void std::vector<int, std::allocator<int> >::_M_range_insert<gmx::ArrayRefIter<int const> >(__gnu_cxx::__normal_iterator<int*, std::vector<int, std::allocator<int> > >, gmx::ArrayRefIter<int const>, gmx::Arra...+libgromacs_mpi.so.70.020.060.0610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 4392 - stl_algobase.h:386-388 - libgromacs_mpi.so.700000.000.000.00
○Loop 4396 - stl_algobase.h:386-388 - libgromacs_mpi.so.700010.000.000.00
○Loop 4395 - stl_algobase.h:386-388 - libgromacs_mpi.so.700000.000.000.00
○Loop 4393 - stl_algobase.h:386-388 - libgromacs_mpi.so.700000.000.000.00
○Loop 4394 - stl_algobase.h:386-388 - libgromacs_mpi.so.700000.000.000.00
○Loop 4397 - stl_algobase.h:386-388 - libgromacs_mpi.so.700000.000.000.00
►unwrap_periodic_pmegrid(gmx_pme_t*, float*)+libgromacs_mpi.so.70.020.040.0410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15730 - pme_grid.cpp:496-504 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15733 - pme_grid.cpp:500-502 - libgromacs_mpi.so.700000.000.000.00
►Loop 15732 - pme_grid.cpp:500-504 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15731 - pme_grid.cpp:502-504 - libgromacs_mpi.so.70.020.040.0410.000.000.00
►sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone ._omp_fn.0]+libgromacs_mpi.so.70.020.070.0710.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.002.14GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 14253 - vec.h:141-147 - libgromacs_mpi.so.70.020.070.0710.000.002.14
►void orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >) [clone .isra.0]+libgromacs_mpi.so.70.020.050.0510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 4475 - partition.cpp:2517-2519 - libgromacs_mpi.so.7 [...]0.010.040.0410.000.000.00
○Loop 4476 - stl_algobase.h:386-388 - libgromacs_mpi.so.700.010.0110.000.000.00
►void get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)+libgromacs_mpi.so.70.020.050.0510.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.002.40GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 3656 - pairlist.cpp:281-285 - libgromacs_mpi.so.70.010.010.0110.000.003.00
○Loop 3657 - pairlist.cpp:273-276 - libgromacs_mpi.so.700000.000.000.00
○__default_morecorelibc.so.60.020.040.0410.000.00System (%): 100.000.00
►Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.70.020.060.0610.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.17GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 2871 - grid.cpp:816-866 - libgromacs_mpi.so.7 [...]+0.010.030.0310.000.000.00
○Loop 2872 - grid.cpp:823-834 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 2869 - grid.cpp:911-915 - libgromacs_mpi.so.700000.000.000.00
○Loop 2866 - grid.cpp:476-476 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 2868 - grid.cpp:598-598 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 2865 - grid.cpp:531-531 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 2864 - grid.cpp:504-504 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 2870 - grid.cpp:921-923 - libgromacs_mpi.so.700000.000.000.00
○Loop 2867 - grid.cpp:633-633 - libgromacs_mpi.so.7 [...]00000.000.000.00
○std::vector<int, std::allocator<int> >::_M_default_append(unsigned long)libgromacs_mpi.so.70.020.040.0410.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fopenmp -fexcess-precision=fast -funroll-all-loops
○int& std::vector<int, std::allocator<int> >::emplace_back<int>(int&&) [clone .isra.0]libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►calcBondedForces(InteractionDefinitions const&, bonded_threading_t*, float const (*) [3], t_forcerec const*, t_pbc const*, float (*) [3], gmx_enerdata_t*, t_nrnb*, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, t_mdatoms const*, t_fcdata...+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15520 - stl_vector.h:1258-1258 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 15519 - listed_forces.cpp:419-445 - libgromacs_mpi.so.7 [...]0.010.020.0210.000.000.00
○fftwf_ifree0libfftw3f.so.3.6.100.010.030.0310.000.00Math (%): 100.0010.67
○__kmpc_end_serialized_parallellibiomp5.so0.010.010.0110.000.00OMP (%): 100.000.00
►low_set_pbc(t_pbc*, PbcType, int const*, float const (*) [3])+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.50GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 5376 - pbc.cpp:585-585 - libgromacs_mpi.so.700000.000.000.00
►Loop 5373 - pbc.cpp:399-585 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 5374 - pbc.cpp:399-560 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 5372 - pbc.cpp:399-558 - libgromacs_mpi.so.7 [...]+0.010.020.0210.000.000.50
►Loop 5375 - pbc.cpp:463-473 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 5377 - pbc.cpp:463-466 - libgromacs_mpi.so.700000.000.000.00
►dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>)+libgromacs_mpi.so.70.010.010.0110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4249 - domdec_constraints.cpp:411-561 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4248 - domdec_constraints.cpp:431-561 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4250 - domdec_constraints.cpp:540-549 - libgromacs_mpi.so.7 [...]+00010.000.000.00
►Loop 4251 - domdec_constraints.cpp:543-549 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
○Loop 4252 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4256 - idef.h:255-255 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4253 - domdec_constraints.cpp:525-534 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4254 - domdec_constraints.cpp:528-534 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4255 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
►do_force(_IO_FILE*, t_commrec const*, gmx_multisim_t const*, t_inputrec const&, gmx::Awh*, gmx_enfrot*, gmx::ImdSession*, pull_t*, long, t_nrnb*, gmx_wallcycle*, gmx_localtop_t const*, float const (*) [3], gmx::ArrayRefWithPadding<gmx::BasicVector&l...+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 14260 - range.h:105-105 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14262 - sim_util.cpp:824-824 - libgromacs_mpi.so.700000.000.000.00
○Loop 14265 - sim_util.cpp:914-922 - libgromacs_mpi.so.700000.000.000.00
○Loop 14261 - sim_util.cpp:490-499 - libgromacs_mpi.so.700000.000.000.00
○Loop 14264 - sim_util.cpp:2014-2018 - libgromacs_mpi.so.700000.000.000.00
○Loop 14263 - stl_vector.h:1126-1258 - libgromacs_mpi.so.7 [...]00000.000.000.00
►std::vector<nbnxn_cj_t, std::allocator<nbnxn_cj_t> >::_M_default_append(unsigned long)+libgromacs_mpi.so.70.010.030.0310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 3803 - stl_algobase.h:918-919 - libgromacs_mpi.so.700000.000.000.00
○Loop 3802 - stl_algobase.h:918-919 - libgromacs_mpi.so.700.010.0110.000.000.00
►gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*)+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 14044 - lincs.cpp:1624-1632 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 14045 - lincs.cpp:1629-1632 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14057 - stl_vector.h:1603-1936 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14038 - lincs.cpp:1621-2250 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14047 - lincs.cpp:2229-2231 - libgromacs_mpi.so.700000.000.000.00
►Loop 14048 - lincs.cpp:1813-2181 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 14050 - lincs.cpp:1813-2154 - libgromacs_mpi.so.7 [...]+0.010.020.0210.000.000.00
○Loop 14054 - lincs.cpp:1851-1869 - libgromacs_mpi.so.700000.000.000.00
►Loop 14051 - lincs.cpp:1874-1900 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 14052 - lincs.cpp:1895-1900 - libgromacs_mpi.so.700000.000.000.00
○Loop 14053 - lincs.cpp:1884-1889 - libgromacs_mpi.so.700000.000.000.00
►Loop 14055 - lincs.cpp:1813-1828 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 14056 - lincs.cpp:1817-1828 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14049 - lincs.cpp:2166-2172 - libgromacs_mpi.so.700000.000.000.00
○Loop 14046 - stl_algobase.h:931-931 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 14043 - stl_algobase.h:931-931 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 14041 - lincs.cpp:1683-1691 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 14042 - lincs.cpp:1688-1691 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 14039 - lincs.cpp:1729-1747 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 14040 - new_allocator.h:187-187 - libgromacs_mpi.so.7 [...]00000.000.000.00
►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<float const>, t_fcdata*, t_disresdata*, t_oriresdata*, in...+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.003.50GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 15478 - bonded.cpp:2290-2327 - libgromacs_mpi.so.7 [...]0.010.020.0210.000.003.50
►dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], gmx::DDBondedChecking, float*, float*)+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4064 - computemultibodycutoffs.cpp:76-180 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4065 - computemultibodycutoffs.cpp:76-180 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4067 - computemultibodycutoffs.cpp:76-180 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4066 - computemultibodycutoffs.cpp:76-180 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4068 - allocator.h:184-184 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4070 - vec.h:204-284 - libgromacs_mpi.so.7 [...]+00010.000.000.00
►Loop 4073 - computemultibodycutoffs.cpp:76-113 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
►Loop 4075 - computemultibodycutoffs.cpp:76-113 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4074 - computemultibodycutoffs.cpp:76-113 - libgromacs_mpi.so.7 [...]+00.010.0110.000.001.00
○Loop 4076 - computemultibodycutoffs.cpp:76-113 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4077 - vec.h:204-206 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4071 - computemultibodycutoffs.cpp:76-136 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4072 - computemultibodycutoffs.cpp:76-136 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4069 - computemultibodycutoffs.cpp:196-200 - libgromacs_mpi.so.700000.000.000.00
○Loop 4063 - logger.h:140-167 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range<int>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, int const*, int, int, gmx::ArrayRef<int>, gmx::ArrayRef<int>)+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.001.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 2881 - grid.cpp:1241-1311 - libgromacs_mpi.so.7 [...]0.010.020.0210.000.001.00
○Loop 2880 - grid.cpp:1241-1344 - libgromacs_mpi.so.7 [...]00000.000.000.00
►make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.70.010.010.0110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4519 - partition.cpp:511-533 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4520 - new_allocator.h:187-187 - libgromacs_mpi.so.7 [...]+0.010.010.0110.000.000.00
○Loop 4522 - stl_vector.h:1126-1126 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4521 - hashedmap.h:187-189 - libgromacs_mpi.so.700000.000.000.00
►unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.0]+libgromacs_mpi.so.70.010.010.0110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 15692 - pme_grid.cpp:518-522 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15695 - pme_grid.cpp:518-520 - libgromacs_mpi.so.700000.000.000.00
►Loop 15694 - pme_grid.cpp:518-522 - libgromacs_mpi.so.7+00000.000.000.00
○Loop 15693 - pme_grid.cpp:520-522 - libgromacs_mpi.so.70.010.010.0110.000.000.00
○fftwf_mkproblem_dft_dlibfftw3f.so.3.6.100.010.020.0210.000.00Math (%): 100.000.00
►getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.70.010.010.0110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 13551 - stl_construct.h:119-119 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 13557 - stl_iterator.h:1076-1077 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 13558 - calc_verletbuf.cpp:287-304 - libgromacs_mpi.so.700000.000.000.00
○Loop 13565 - stl_construct.h:119-119 - libgromacs_mpi.so.7 [...]00010.000.000.00
○Loop 13562 - stl_iterator.h:1076-1077 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 13563 - calc_verletbuf.cpp:194-412 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 13550 - calc_verletbuf.cpp:194-387 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 13564 - calc_verletbuf.cpp:194-387 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 13553 - calc_verletbuf.cpp:162-438 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 13554 - calc_verletbuf.cpp:162-178 - libgromacs_mpi.so.7 [...]00.010.0110.000.000.00
►Loop 13555 - stl_vector.h:100-1907 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 13556 - calc_verletbuf.cpp:194-315 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 13560 - stl_algobase.h:238-238 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 13559 - calc_verletbuf.cpp:196-233 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 13561 - calc_verletbuf.cpp:227-230 - libgromacs_mpi.so.700000.000.000.00
○Loop 13552 - stl_vector.h:990-1126 - libgromacs_mpi.so.7 [...]00000.000.000.00
○fftwf_codelet_n1fv_64_sse2libfftw3f.so.3.6.100.010.010.0110.000.00Math (%): 100.000.00
►int make_bondeds_zone<true>(gmx_reverse_top_t const&, gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector<gmx_molblock_t, std::allocator<gmx_molblock_t> > const&, bool, int const*, bo...+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 4430 - localtopology.cpp:657-698 - libgromacs_mpi.so.7 [...]0.010.020.0210.000.000.00
○sfftw_plan_guru_r2r_libfftw3f.so.3.6.100.010.030.0310.000.00Math (%): 100.004.00
►mk_mshift(_IO_FILE*, t_graph*, PbcType, float const (*) [3], float const (*) [3])+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 5274 - vec.h:335-335 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 5280 - mshift.cpp:712-714 - libgromacs_mpi.so.700000.000.000.00
►Loop 5269 - mshift.cpp:823-846 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 5268 - mshift.cpp:823-846 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 5271 - mshift.cpp:454-775 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 5270 - mshift.cpp:742-744 - libgromacs_mpi.so.700000.000.000.00
○Loop 5279 - mshift.cpp:654-656 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 5276 - mshift.cpp:454-775 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
○Loop 5278 - mshift.cpp:654-656 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 5275 - mshift.cpp:654-761 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 5277 - mshift.cpp:454-643 - libgromacs_mpi.so.7 [...]00010.000.000.00
►Loop 5272 - vec.h:345-345 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 5273 - vec.h:345-345 - libgromacs_mpi.so.7 [...]00000.000.000.00
○fftwf_isqrtlibfftw3f.so.3.6.100.010.010.0110.000.00Math (%): 100.000.00
►globalAtomIndexToMoltypeIndices(gmx::ArrayRef<MolblockIndices const>, int)+libgromacs_mpi.so.70.010.030.0310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
○Loop 4630 - reversetopology.cpp:140-147 - libgromacs_mpi.so.7 [...]00010.000.000.00
○fftwf_codelet_t2_32libfftw3f.so.3.6.100.010.020.0210.000.00Math (%): 100.0021.50
►dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*)+libgromacs_mpi.so.70.010.010.0110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4614 - unique_ptr.h:199-199 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4615 - domdec_internal.h:352-373 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4621 - redistribute.cpp:776-810 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4622 - ga2la.h:99-101 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4623 - hashedmap.h:232-255 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4619 - stl_vector.h:989-1936 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4616 - redistribute.cpp:74-957 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4618 - redistribute.cpp:74-896 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4617 - utility.h:89-89 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4620 - unique_ptr.h:199-199 - libgromacs_mpi.so.7 [...]00010.000.000.00
○Loop 4624 - stl_vector.h:990-1936 - libgromacs_mpi.so.7 [...]00.010.0110.000.000.00
►atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*) [clone .isra.0]+libgromacs_mpi.so.70.010.020.0210.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 4244 - domdec_constraints.cpp:314-375 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
►Loop 4245 - domdec_constraints.cpp:338-375 - libgromacs_mpi.so.7 [...]+00.010.0110.000.000.00
○Loop 4246 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4247 - mtop_lookup.h:93-106 - libgromacs_mpi.so.7 [...]00000.000.000.00
►nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef<int const>, gmx::ArrayRef<float const>, gmx::ArrayRef<long const>)+libgromacs_mpi.so.70.010.010.0110.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 2757 - atomdata.cpp:870-912 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 2758 - atomdata.cpp:870-912 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 2759 - atomdata.cpp:871-883 - libgromacs_mpi.so.700000.000.000.00
►Loop 2773 - atomdata.cpp:124-716 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 2774 - atomdata.cpp:124-716 - libgromacs_mpi.so.7 [...]+00010.000.000.00
○Loop 2776 - atomdata.cpp:125-127 - libgromacs_mpi.so.700000.000.000.00
○Loop 2775 - atomdata.cpp:130-132 - libgromacs_mpi.so.700000.000.000.00
►Loop 2760 - atomdata.cpp:685-757 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 2761 - atomdata.cpp:685-757 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 2762 - atomdata.cpp:685-691 - libgromacs_mpi.so.700010.000.000.00
○Loop 2763 - atomdata.cpp:685-691 - libgromacs_mpi.so.700000.000.000.00
○Loop 2764 - atomdata.cpp:685-691 - libgromacs_mpi.so.700000.000.000.00
►Loop 2766 - atomdata.cpp:832-942 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 2767 - atomdata.cpp:839-942 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 2768 - atomdata.cpp:845-853 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 2765 - atomdata.cpp:774-809 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 2769 - atomdata.cpp:777-809 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 2771 - atomdata.cpp:786-789 - libgromacs_mpi.so.700000.000.000.00
○Loop 2772 - atomdata.cpp:801-803 - libgromacs_mpi.so.700010.000.000.00
○Loop 2770 - atomdata.cpp:792-795 - libgromacs_mpi.so.700000.000.000.00
►gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone ._omp_fn.0]+libgromacs_mpi.so.70.010.030.0310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.33GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
►Loop 13972 - lincs.cpp:1248-1353 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 13973 - lincs.cpp:1251-1353 - libgromacs_mpi.so.7 [...]+00.010.0110.000.001.00
►Loop 13974 - lincs.cpp:1255-1353 - libgromacs_mpi.so.7 [...]+0.010.020.0210.000.000.00
○Loop 13975 - lincs.cpp:1291-1353 - libgromacs_mpi.so.7 [...]00000.000.000.00
○_IO_fwritelibc.so.60.010.020.0210.000.00IO (%): 100.000.00
○__xpg_basenamelibc.so.60.010.030.0310.000.00System (%): 100.000.00
►gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, int, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, g...+libgromacs_mpi.so.70.010.030.0310.000.00/home/eoseret/GROMACS/install/gplusplus/lib/libgromacs_mpi.so.7 (%): 100.000.00GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fopenmp -fexcess-precision=fast -funroll-all-loops
►Loop 4573 - partition.cpp:442-3381 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4559 - partition.cpp:442-3381 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4583 - partition.cpp:2517-2519 - libgromacs_mpi.so.70.010.010.0110.000.000.00
○Loop 4579 - partition.cpp:445-447 - libgromacs_mpi.so.700000.000.000.00
○Loop 4577 - stl_vector.h:990-990 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4554 - char_traits.h:368-445 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4567 - char_traits.h:445-445 - libgromacs_mpi.so.700000.000.000.00
○Loop 4561 - char_traits.h:368-445 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4564 - basic_string.h:206-2209 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4565 - char_traits.h:445-445 - libgromacs_mpi.so.700000.000.000.00
○Loop 4566 - stl_algobase.h:238-238 - libgromacs_mpi.so.7 [...]00000.000.000.00
►Loop 4562 - char_traits.h:368-445 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4563 - :0-0 - libgromacs_mpi.so.700000.000.000.00
○Loop 4581 - ga2la.h:156-158 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4592 - partition.cpp:465-467 - libgromacs_mpi.so.700000.000.000.00
►Loop 4574 - domdec_internal.h:250-258 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4575 - partition.cpp:3144-3229 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4578 - partition.cpp:2213-2217 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4588 - partition.cpp:722-729 - libgromacs_mpi.so.700000.000.000.00
○Loop 4591 - partition.cpp:445-447 - libgromacs_mpi.so.700000.000.000.00
○Loop 4568 - stl_vector.h:100-1907 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4585 - partition.cpp:2517-2519 - libgromacs_mpi.so.700000.000.000.00
○Loop 4582 - stl_algobase.h:386-388 - libgromacs_mpi.so.700000.000.000.00
○Loop 4584 - stl_algobase.h:386-388 - libgromacs_mpi.so.700010.000.000.00
○Loop 4587 - partition.cpp:445-447 - libgromacs_mpi.so.700000.000.000.00
○Loop 4586 - partition.cpp:2552-2557 - libgromacs_mpi.so.700.010.0110.000.000.00
○Loop 4589 - partition.cpp:722-729 - libgromacs_mpi.so.700000.000.000.00
○Loop 4590 - partition.cpp:722-729 - libgromacs_mpi.so.700000.000.000.00
○Loop 4569 - partition.cpp:611-615 - libgromacs_mpi.so.700000.000.000.00
○Loop 4576 - partition.cpp:3233-3233 - libgromacs_mpi.so.700000.000.000.00
►Loop 4570 - partition.cpp:573-604 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4571 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4580 - hashedmap.h:290-293 - libgromacs_mpi.so.700000.000.000.00
►Loop 4555 - partition.cpp:1268-1286 - libgromacs_mpi.so.7 [...]+00000.000.000.00
►Loop 4557 - partition.cpp:1268-1286 - libgromacs_mpi.so.7 [...]+00000.000.000.00
○Loop 4556 - partition.cpp:1277-1283 - libgromacs_mpi.so.700000.000.000.00
○Loop 4558 - unique_ptr.h:199-199 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4560 - partition.cpp:1258-2966 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4572 - partition.cpp:551-565 - libgromacs_mpi.so.7 [...]00000.000.000.00
○Loop 4593 - partition.cpp:1178-1182 - libgromacs_mpi.so.700000.000.000.00
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