| Name | Module | Coverage 1x52 (%) | Max Time Over Threads 1x52 (s) | Time w.r.t. Wall Time 1x52 (s) | Nb Threads 1x52 | Deviation (coverage) 1x52 | Deviation (walltime) 1x52 | Categories 1x52 | GFLOPS 1x52 | Compilation Options |
|---|
| ►nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)+ | libgromacs_mpi.so.7 | 33.38 | 15.04 | 16.18 | 52 | 1.24 | 0.18 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 3493.59 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 1829 - kernel_outer.h:353-639 - libgromacs_mpi.so.7 [...]+ | | 0.64 | 0.52 | 0.31 | 52 | 0.20 | 0.08 | | 3592.62 | |
| ○Loop 1830 - kernel_outer.h:590-590 - libgromacs_mpi.so.7 [...] | | 22.25 | 12.52 | 10.79 | 52 | 5.87 | 2.46 | | 3451.16 | |
| ○Loop 1834 - kernel_outer.h:608-608 - libgromacs_mpi.so.7 [...] | | 7.93 | 8.77 | 3.84 | 52 | 5.54 | 2.44 | | 3612.75 | |
| ○Loop 1831 - avxintrin.h:149-1328 - libgromacs_mpi.so.7 [...] | | 1.04 | 0.63 | 0.5 | 52 | 0.28 | 0.12 | | 3543.88 | |
| ○Loop 1835 - avxintrin.h:149-1328 - libgromacs_mpi.so.7 [...] | | 0.86 | 0.95 | 0.42 | 52 | 0.61 | 0.27 | | 3698.97 | |
| ○Loop 1833 - kernel_outer.h:624-624 - libgromacs_mpi.so.7 [...] | | 0.58 | 0.45 | 0.28 | 52 | 0.28 | 0.12 | | 3071.53 | |
| ○Loop 1832 - kernel_outer.h:618-621 - libgromacs_mpi.so.7 [...] | | 0.08 | 0.07 | 0.04 | 52 | 0.04 | 0.02 | | 2892.69 | |
| ►fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+ | libgromacs_mpi.so.7 | 7.35 | 4.47 | 3.56 | 52 | 1.26 | 0.59 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.33 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14981 - fft5d.cpp:789-1407 - libgromacs_mpi.so.7 [...]+ | | 0.02 | 0.02 | 0.01 | 52 | 0.02 | 0.01 | | 50.75 | |
| ►Loop 14990 - fft5d.cpp:789-820 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14991 - fft5d.cpp:810-820 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14992 - fft5d.cpp:814-820 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14993 - fft5d.cpp:818-820 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14982 - fft5d.cpp:918-949 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 11 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 14983 - fft5d.cpp:939-949 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 7 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14984 - fft5d.cpp:943-949 - libgromacs_mpi.so.7+ | | 0.01 | 0.01 | 0 | 29 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 14985 - fft5d.cpp:947-949 - libgromacs_mpi.so.7 | | 0.59 | 0.41 | 0.29 | 52 | 0.12 | 0.05 | | 0.00 | |
| ►Loop 14986 - fft5d.cpp:854-886 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 7 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14987 - fft5d.cpp:876-886 - libgromacs_mpi.so.7+ | | 0.01 | 0.01 | 0 | 18 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 14988 - fft5d.cpp:880-886 - libgromacs_mpi.so.7+ | | 0.71 | 1.1 | 0.35 | 52 | 0.64 | 0.28 | | 0.00 | |
| ○Loop 14989 - fft5d.cpp:884-886 - libgromacs_mpi.so.7 | | 6.01 | 3.7 | 2.91 | 52 | 1.15 | 0.52 | | 0.00 | |
| ►nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)+ | libgromacs_mpi.so.7 | 5.49 | 2.56 | 2.66 | 52 | 0.20 | 0.06 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 3660.73 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 1836 - kernel_outer.h:353-648 - libgromacs_mpi.so.7 [...]+ | | 0.1 | 0.1 | 0.05 | 52 | 0.04 | 0.02 | | 3602.42 | |
| ○Loop 1837 - kernel_outer.h:590-590 - libgromacs_mpi.so.7 [...] | | 3.51 | 2.06 | 1.7 | 52 | 0.96 | 0.40 | | 3714.60 | |
| ○Loop 1841 - kernel_outer.h:608-608 - libgromacs_mpi.so.7 [...] | | 1.43 | 1.6 | 0.69 | 52 | 1.00 | 0.44 | | 3575.71 | |
| ○Loop 1838 - avxintrin.h:149-1328 - libgromacs_mpi.so.7 [...] | | 0.2 | 0.17 | 0.1 | 52 | 0.07 | 0.03 | | 3431.44 | |
| ○Loop 1842 - avxintrin.h:149-1328 - libgromacs_mpi.so.7 [...] | | 0.16 | 0.17 | 0.08 | 52 | 0.11 | 0.05 | | 3633.21 | |
| ○Loop 1840 - kernel_outer.h:624-624 - libgromacs_mpi.so.7 [...] | | 0.08 | 0.08 | 0.04 | 52 | 0.05 | 0.02 | | 3102.72 | |
| ○Loop 1839 - kernel_outer.h:618-621 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.02 | 0.01 | 51 | 0.01 | 0.01 | | 1735.65 | |
| ►spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]+ | libgromacs_mpi.so.7 | 4.87 | 2.86 | 2.36 | 52 | 0.92 | 0.44 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 208.46 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14912 - pme_spread.cpp:186-988 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14915 - arrayref.h:78-78 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14913 - pme_spread.cpp:186-988 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 10 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14926 - pme_spread.cpp:277-292 - libgromacs_mpi.so.7 [...]+ | | 1.29 | 0.8 | 0.63 | 52 | 0.38 | 0.17 | | 203.11 | |
| ○Loop 14927 - pme_spread.cpp:291-291 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14928 - pme_spread.cpp:292-292 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14929 - pme_spread.cpp:292-292 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14914 - pme_spread.cpp:186-988 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 49 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 14921 - pme_spread.cpp:358-400 - libgromacs_mpi.so.7 [...]+ | | 2.01 | 1.17 | 0.98 | 52 | 0.59 | 0.27 | | 368.70 | |
| ►Loop 14925 - pme_spread.cpp:400-400 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14924 - pme_spread.cpp:400-400 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14923 - pme_spread.cpp:400-400 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14922 - pme_simd4.h:138-141 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14916 - pme_spread.cpp:188-199 - libgromacs_mpi.so.7 [...]+ | | 0.15 | 0.12 | 0.07 | 52 | 0.05 | 0.02 | | 0.00 | |
| ○Loop 14917 - pme_spread.cpp:197-199 - libgromacs_mpi.so.7 | | 0.1 | 0.08 | 0.05 | 52 | 0.04 | 0.02 | | 0.00 | |
| ►Loop 14918 - pme_spread.cpp:439-447 - libgromacs_mpi.so.7+ | | 0 | 0.01 | 0 | 12 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 14919 - pme_spread.cpp:441-447 - libgromacs_mpi.so.7+ | | 0.26 | 0.33 | 0.13 | 52 | 0.19 | 0.08 | | 3.43 | |
| ○Loop 14920 - pme_spread.cpp:445-447 - libgromacs_mpi.so.7 | | 1.04 | 0.85 | 0.5 | 52 | 0.30 | 0.13 | | 3.59 | |
| ►gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)+ | libgromacs_mpi.so.7 | 4.32 | 2.85 | 2.09 | 52 | 1.38 | 0.62 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 722.16 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14752 - pme_gather.cpp:81-348 - libgromacs_mpi.so.7 [...]+ | | 4.32 | 2.85 | 2.09 | 52 | 1.39 | 0.63 | | 722.09 | |
| ►Loop 14756 - pme_gather.cpp:103-124 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14755 - pme_gather.cpp:109-124 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14754 - pme_gather.cpp:116-120 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14753 - pme_gather.cpp:247-251 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►clearForceBuffer(nbnxn_atomdata_t*, int)+ | libgromacs_mpi.so.7 | 3.74 | 2.48 | 1.81 | 52 | 1.05 | 0.46 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3126 - kernel_common.cpp:56-74 - libgromacs_mpi.so.7 [...] | | 3.74 | 2.48 | 1.81 | 52 | 1.04 | 0.46 | | 0.00 | |
| ○bool _INTERNAL8eaaea23::__kmp_wait_template<kmp_flag_64<false, true>, true, false, true>(kmp_info*, kmp_flag_64<false, true>*, void*) | libiomp5.so | 3.62 | 2.27 | 1.75 | 51 | 0.80 | 0.31 | OMP (%): 100.00 | 3.61 | |
| ○fftwf_codelet_n1fv_16_sse2 | libfftw3f.so.3.5.5 | 3.29 | 1.65 | 1.59 | 52 | 0.35 | 0.16 | Math (%): 100.00 | 76.20 | |
| ○__GI___sched_yield | libc-2.28.so | 2.9 | 1.71 | 1.4 | 52 | 0.48 | 0.17 | System (%): 100.00 | 0.84 | |
| ►spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2]+ | libgromacs_mpi.so.7 | 2.8 | 1.64 | 1.36 | 52 | 0.50 | 0.23 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 4.05 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14901 - pme_spread.cpp:477-702 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14902 - pme_spread.cpp:538-702 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 4 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14903 - pme_spread.cpp:556-702 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 12 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 14904 - pme_spread.cpp:574-702 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 24 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 14909 - pme_spread.cpp:633-641 - libgromacs_mpi.so.7+ | | 0.01 | 0.02 | 0.01 | 38 | 0.01 | 0.01 | | 2.75 | |
| ►Loop 14910 - pme_spread.cpp:635-641 - libgromacs_mpi.so.7+ | | 2.6 | 1.56 | 1.26 | 52 | 0.54 | 0.25 | | 3.87 | |
| ○Loop 14911 - pme_spread.cpp:639-641 - libgromacs_mpi.so.7 | | 0.17 | 0.18 | 0.08 | 52 | 0.08 | 0.03 | | 7.41 | |
| ►Loop 14905 - pme_spread.cpp:683-702 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14906 - pme_spread.cpp:685-702 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14907 - pme_spread.cpp:693-695 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14908 - pme_spread.cpp:700-702 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+ | libgromacs_mpi.so.7 | 2.29 | 1.18 | 1.11 | 52 | 0.31 | 0.14 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 2.70 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14786 - pme_grid.cpp:395-404 - libgromacs_mpi.so.7+ | | 0.01 | 0.01 | 0 | 35 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 14787 - pme_grid.cpp:402-404 - libgromacs_mpi.so.7 | | 2.28 | 1.18 | 1.1 | 52 | 0.31 | 0.14 | | 2.58 | |
| ►nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 1.95 | 1.2 | 0.94 | 52 | 0.42 | 0.19 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 29.71 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 2948 - atomdata.cpp:1053-1223 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2949 - atomdata.cpp:1053-1223 - libgromacs_mpi.so.7 [...]+ | | 0.02 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | | 35.38 | |
| ►Loop 2952 - atomdata.cpp:1119-1122 - libgromacs_mpi.so.7 [...]+ | | 0.98 | 0.95 | 0.47 | 50 | 0.49 | 0.22 | | 29.44 | |
| ○Loop 2953 - atomdata.cpp:1122-1122 - libgromacs_mpi.so.7 [...] | | 0.52 | 0.57 | 0.25 | 48 | 0.37 | 0.16 | | 26.31 | |
| ○Loop 2954 - atomdata.cpp:1207-1211 - libgromacs_mpi.so.7 [...] | | 0.21 | 0.15 | 0.1 | 52 | 0.05 | 0.02 | | 43.18 | |
| ►Loop 2951 - atomdata.cpp:1106-1109 - libgromacs_mpi.so.7 [...]+ | | 0.09 | 0.36 | 0.04 | 21 | 0.28 | 0.12 | | 35.44 | |
| ○Loop 2950 - atomdata.cpp:1109-1109 - libgromacs_mpi.so.7 [...] | | 0.12 | 0.49 | 0.06 | 22 | 0.36 | 0.16 | | 23.69 | |
| ►spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 1.9 | 1.04 | 0.92 | 52 | 0.27 | 0.11 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 42.64 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14941 - pme_spread.cpp:71-918 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 37 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 14940 - pme_spread.cpp:104-145 - libgromacs_mpi.so.7 [...] | | 1.49 | 0.84 | 0.72 | 52 | 0.23 | 0.10 | | 53.83 | |
| ○Loop 14942 - pme_spread.cpp:172-174 - libgromacs_mpi.so.7 | | 0.4 | 0.26 | 0.19 | 52 | 0.09 | 0.04 | | 2.14 | |
| ○Loop 14944 - pme_spread.cpp:96-98 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 5 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 14943 - pme_spread.cpp:154-156 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 24 | 0.01 | 0.00 | | 0.00 | |
| ○fftwf_codelet_n2bv_10_avx | libfftw3f.so.3.5.5 | 1.44 | 0.88 | 0.7 | 52 | 0.20 | 0.09 | Math (%): 100.00 | 154.26 | |
| ►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.7 | 1.37 | 0.82 | 0.66 | 52 | 0.29 | 0.13 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 63.25 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13248 - lincs.cpp:320-340 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13247 - lincs.cpp:322-340 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13249 - lincs.cpp:332-336 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13250 - lincs.cpp:320-322 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13252 - lincs.cpp:270-287 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 3 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 13251 - lincs.cpp:270-287 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 14 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13253 - lincs.cpp:276-287 - libgromacs_mpi.so.7+ | | 1.37 | 0.82 | 0.66 | 52 | 0.29 | 0.13 | | 63.11 | |
| ○Loop 13254 - lincs.cpp:282-284 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○fftwf_mkplan_dftw | libfftw3f.so.3.5.5 | 1.15 | 0.72 | 0.56 | 52 | 0.29 | 0.13 | Math (%): 100.00 | 228.35 | |
| ►solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+ | libgromacs_mpi.so.7 | 1.15 | 0.6 | 0.56 | 52 | 0.11 | 0.05 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 759.78 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14872 - pme_solve.cpp:234-561 - libgromacs_mpi.so.7 [...]+ | | 0.08 | 0.1 | 0.04 | 52 | 0.03 | 0.02 | | 1016.82 | |
| ○Loop 14881 - pme_solve.cpp:534-543 - libgromacs_mpi.so.7 | | 0.28 | 0.17 | 0.14 | 52 | 0.05 | 0.02 | | 460.51 | |
| ○Loop 14882 - pme_solve.cpp:522-531 - libgromacs_mpi.so.7 | | 0.24 | 0.16 | 0.11 | 52 | 0.04 | 0.02 | | 1284.59 | |
| ○Loop 14879 - pme_solve.cpp:555-561 - libgromacs_mpi.so.7 | | 0.18 | 0.12 | 0.09 | 52 | 0.04 | 0.02 | | 419.21 | |
| ○Loop 14880 - pme_solve.cpp:234-234 - libgromacs_mpi.so.7 [...] | | 0.14 | 0.1 | 0.07 | 52 | 0.04 | 0.02 | | 1080.23 | |
| ○Loop 14873 - pme_solve.cpp:499-511 - libgromacs_mpi.so.7 | | 0.09 | 0.07 | 0.04 | 52 | 0.03 | 0.01 | | 503.72 | |
| ○Loop 14877 - pme_solve.cpp:457-470 - libgromacs_mpi.so.7 | | 0.04 | 0.04 | 0.02 | 52 | 0.02 | 0.01 | | 569.82 | |
| ○Loop 14876 - pme_solve.cpp:473-475 - libgromacs_mpi.so.7 | | 0.03 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | | 1576.89 | |
| ○Loop 14878 - pme_solve.cpp:441-454 - libgromacs_mpi.so.7 | | 0.03 | 0.04 | 0.02 | 52 | 0.02 | 0.01 | | 301.63 | |
| ○Loop 14874 - pme_solve.cpp:486-496 - libgromacs_mpi.so.7 | | 0.03 | 0.03 | 0.02 | 52 | 0.02 | 0.01 | | 322.00 | |
| ○Loop 14875 - pme_solve.cpp:234-234 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0.01 | 52 | 0.01 | 0.00 | | 485.63 | |
| ►nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)+ | libgromacs_mpi.so.7 | 1.08 | 0.54 | 0.52 | 52 | 0.08 | 0.03 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 1632.37 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 2312 - kernel_prune.cpp:76-181 - libgromacs_mpi.so.7 [...]+ | | 0.03 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | | 1967.77 | |
| ○Loop 2313 - kernel_prune.cpp:115-181 - libgromacs_mpi.so.7 [...] | | 1.05 | 0.53 | 0.51 | 52 | 0.08 | 0.03 | | 1625.67 | |
| ►void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 8, 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.7 | 0.91 | 0.61 | 0.44 | 52 | 0.18 | 0.08 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 398.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13474 - settle.cpp:423-431 - libgromacs_mpi.so.7 [...] | | 0.9 | 0.61 | 0.44 | 52 | 0.18 | 0.08 | | 397.72 | |
| ○__memset_avx2_unaligned_erms | libc-2.28.so | 0.91 | 0.97 | 0.44 | 52 | 0.54 | 0.24 | Memory (%): 100.00 | 2.49 | |
| ►copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+ | libgromacs_mpi.so.7 | 0.84 | 0.81 | 0.41 | 37 | 0.40 | 0.17 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 2963 - atomdata.cpp:226-236 - libgromacs_mpi.so.7 | | 0.84 | 0.81 | 0.41 | 36 | 0.35 | 0.15 | | 0.00 | |
| ○Loop 2958 - atomdata.cpp:180-184 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2959 - atomdata.cpp:172-176 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2962 - atomdata.cpp:240-250 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2961 - atomdata.cpp:193-203 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2960 - atomdata.cpp:207-217 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2964 - atomdata.cpp:161-165 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2965 - atomdata.cpp:154-158 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►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.7 | 0.79 | 0.44 | 0.38 | 52 | 0.13 | 0.05 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 193.93 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13261 - lincs.cpp:798-809 - libgromacs_mpi.so.7 [...] | | 0.34 | 0.22 | 0.17 | 52 | 0.08 | 0.03 | | 219.30 | |
| ►Loop 13262 - lincs.cpp:1085-1089 - libgromacs_mpi.so.7 [...]+ | | 0.23 | 0.16 | 0.11 | 52 | 0.05 | 0.02 | | 102.22 | |
| ○Loop 13264 - lincs.cpp:1087-1089 - libgromacs_mpi.so.7 [...] | | 0.03 | 0.06 | 0.01 | 46 | 0.03 | 0.01 | | 133.88 | |
| ○Loop 13255 - lincs.cpp:1215-1223 - libgromacs_mpi.so.7 | | 0.01 | 0.02 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 13256 - lincs.cpp:1202-1207 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13259 - lincs.cpp:919-1173 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 30 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 13260 - lincs.cpp:919-919 - libgromacs_mpi.so.7 [...] | | 0.15 | 0.12 | 0.07 | 52 | 0.06 | 0.02 | | 307.31 | |
| ○Loop 13258 - lincs.cpp:1155-1155 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | | 46.13 | |
| ○Loop 13263 - lincs.cpp:1098-1098 - libgromacs_mpi.so.7 [...] | | 0 | 0.01 | 0 | 45 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 13257 - lincs.cpp:1193-1195 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 16 | 0.01 | 0.00 | | 0.00 | |
| ►gmx::lincs_update_atoms_ind(gmx::ArrayRef<int const>, gmx::ArrayRef<gmx::AtomPair const>, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, float (*) [3]) [clone...+ | libgromacs_mpi.so.7 | 0.77 | 0.58 | 0.37 | 52 | 0.15 | 0.07 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 145.41 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13244 - lincs.cpp:417-432 - libgromacs_mpi.so.7 [...] | | 0.77 | 0.58 | 0.37 | 52 | 0.15 | 0.07 | | 145.38 | |
| ○Loop 13243 - lincs.cpp:437-450 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►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.7 | 0.65 | 0.41 | 0.31 | 52 | 0.20 | 0.09 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13559 - update.cpp:1641-1641 - libgromacs_mpi.so.7 | | 0.64 | 0.41 | 0.31 | 52 | 0.20 | 0.09 | | 0.00 | |
| ○fftwf_codelet_hc2cfdftv_2_sse2 | libfftw3f.so.3.5.5 | 0.6 | 0.36 | 0.29 | 52 | 0.08 | 0.04 | Math (%): 100.00 | 88.36 | |
| ►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.7 | 0.58 | 0.39 | 0.28 | 52 | 0.13 | 0.06 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 482.07 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 14529 - bonded.cpp:1151-1177 - libgromacs_mpi.so.7 [...] | | 0.58 | 0.39 | 0.28 | 52 | 0.13 | 0.06 | | 482.04 | |
| ►gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()+ | libgromacs_mpi.so.7 | 0.58 | 0.57 | 0.28 | 52 | 0.30 | 0.13 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 5132 - threaded_force_buffer.cpp:78-81 - libgromacs_mpi.so.7 [...] | | 0.57 | 0.57 | 0.28 | 52 | 0.30 | 0.13 | | 0.00 | |
| ○Loop 5131 - stl_algobase.h:909-910 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 10 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5130 - threaded_force_buffer.cpp:90-94 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►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.7 | 0.53 | 0.42 | 0.26 | 52 | 0.18 | 0.08 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 42.18 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 5112 - threaded_force_buffer.cpp:178-211 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 50 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 5115 - threaded_force_buffer.cpp:207-211 - libgromacs_mpi.so.7 [...]+ | | 0.43 | 0.4 | 0.21 | 52 | 0.18 | 0.08 | | 43.21 | |
| ○Loop 5114 - threaded_force_buffer.cpp:209-211 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5111 - threaded_force_buffer.cpp:182-186 - libgromacs_mpi.so.7 [...] | | 0.07 | 0.06 | 0.03 | 52 | 0.02 | 0.01 | | 50.00 | |
| ○Loop 5113 - threaded_force_buffer.cpp:200-200 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.04 | 0.01 | 49 | 0.02 | 0.01 | | 24.00 | |
| ○Loop 5116 - threaded_force_buffer.cpp:178-182 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)+ | libgromacs_mpi.so.7 | 0.52 | 0.29 | 0.25 | 52 | 0.07 | 0.03 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 198.49 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3886 - pairlist_simd_4xm.h:136-195 - libgromacs_mpi.so.7 [...] | | 0.31 | 0.19 | 0.15 | 52 | 0.06 | 0.03 | | 198.23 | |
| ○Loop 3885 - pairlist_simd_4xm.h:204-262 - libgromacs_mpi.so.7 [...] | | 0.08 | 0.06 | 0.04 | 52 | 0.03 | 0.01 | | 184.22 | |
| ○Loop 3884 - pairlist_simd_4xm.h:268-273 - libgromacs_mpi.so.7 [...] | | 0.04 | 0.04 | 0.02 | 52 | 0.02 | 0.01 | | 186.44 | |
| ►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.7 | 0.51 | 0.35 | 0.25 | 52 | 0.12 | 0.06 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 171.59 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13575 - update.cpp:358-1813 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 45 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 13588 - avxintrin.h:204-887 - libgromacs_mpi.so.7 [...] | | 0.44 | 0.29 | 0.21 | 52 | 0.11 | 0.05 | | 171.87 | |
| ○Loop 13589 - update.cpp:361-387 - libgromacs_mpi.so.7 [...] | | 0.05 | 0.05 | 0.03 | 52 | 0.03 | 0.01 | | 223.79 | |
| ○Loop 13587 - update.cpp:361-387 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13583 - update.cpp:1296-1332 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13581 - threefry.h:679-685 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13582 - update.cpp:1313-1332 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13580 - update.cpp:1313-1332 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13579 - update.cpp:1313-1332 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13578 - update.cpp:1313-1332 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13586 - update.cpp:579-641 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13584 - update.cpp:949-961 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13585 - update.cpp:893-910 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13592 - update.cpp:361-387 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13590 - update.cpp:579-641 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13593 - update.cpp:361-387 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13577 - update.cpp:1137-1190 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13591 - update.cpp:579-641 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13576 - update.cpp:1137-1190 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►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.7 | 0.5 | 0.29 | 0.24 | 52 | 0.07 | 0.03 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 217.23 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 3906 - pairlist.cpp:184-4014 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 4 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3928 - stl_vector.h:988-1934 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3930 - pairlist.cpp:613-3490 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3931 - pairlist.cpp:613-3490 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3932 - pairlist.cpp:613-3490 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3933 - alloc_traits.h:261-261 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3937 - alloc_traits.h:261-261 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3934 - pairlist.cpp:2233-2242 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3947 - pairlist.cpp:2957-3459 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3948 - pairlist.cpp:2957-3459 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3951 - pairlist.cpp:3393-3394 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3949 - pairlist.cpp:2957-2959 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3950 - pairlist.cpp:3408-3409 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3936 - pairlist.cpp:1432-1834 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3938 - stl_vector.h:988-1934 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3940 - pairlist.cpp:1432-1816 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3939 - grid.h:239-295 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3941 - pairlist.cpp:1432-1816 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3942 - pairlist.cpp:613-1938 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3943 - pairlist.cpp:613-1938 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3945 - pairlist.cpp:613-1332 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3944 - pairlist.cpp:1316-1322 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3935 - pairlist.cpp:2348-2358 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3946 - pairlist.cpp:613-1255 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3953 - pairlist.cpp:2891-2893 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3952 - pairlist.cpp:2891-2893 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3929 - pairlist.cpp:258-3356 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3903 - grid.h:233-299 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3905 - pairlist.cpp:3113-3121 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3904 - pairlist.cpp:258-3133 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3907 - pairlist.cpp:184-3514 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 51 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3908 - pairlist.cpp:184-3490 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3909 - pairlist.cpp:184-3490 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 51 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3910 - new_allocator.h:175-175 - libgromacs_mpi.so.7 [...]+ | | 0.03 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | | 307.88 | |
| ○Loop 3912 - pairlist.cpp:1991-1995 - libgromacs_mpi.so.7 | | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3923 - pairlist.cpp:2922-3472 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3924 - pairlist.cpp:2922-3472 - libgromacs_mpi.so.7 [...]+ | | 0.2 | 0.14 | 0.1 | 52 | 0.05 | 0.02 | | 191.99 | |
| ○Loop 3926 - pairlist.cpp:3408-3409 - libgromacs_mpi.so.7 | | 0.15 | 0.11 | 0.07 | 52 | 0.05 | 0.02 | | 216.65 | |
| ○Loop 3925 - stl_algobase.h:922-922 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3927 - pairlist.cpp:3393-3394 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3911 - pairlist.cpp:1981-1985 - libgromacs_mpi.so.7 | | 0.01 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | | 155.38 | |
| ►Loop 3914 - pairlist.cpp:607-3490 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3915 - pairlist.cpp:607-1420 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | | 157.00 | |
| ►Loop 3916 - pairlist.cpp:607-1420 - libgromacs_mpi.so.7 [...]+ | | 0.04 | 0.04 | 0.02 | 52 | 0.03 | 0.01 | | 281.94 | |
| ○Loop 3918 - pairlist.cpp:607-1332 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | | 111.88 | |
| ○Loop 3917 - pairlist.cpp:1316-1322 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3919 - stl_vector.h:988-1934 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3920 - pairlist.cpp:1432-1644 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3921 - pairlist.cpp:1432-1644 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3922 - pairlist.cpp:607-1255 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 43 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3913 - pairlist.cpp:1998-2000 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 50 | 0.01 | 0.00 | | 0.00 | |
| ►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.7 | 0.43 | 0.27 | 0.21 | 52 | 0.11 | 0.05 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 735.83 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14537 - bonded.cpp:2022-2124 - libgromacs_mpi.so.7 [...]+ | | 0.3 | 0.2 | 0.15 | 52 | 0.08 | 0.04 | | 822.62 | |
| ○Loop 14538 - bonded.cpp:2072-2095 - libgromacs_mpi.so.7 [...] | | 0.13 | 0.1 | 0.06 | 52 | 0.05 | 0.02 | | 516.99 | |
| ○(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.7 | 0.37 | 0.22 | 0.18 | 52 | 0.06 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 923.05 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○fftwf_codelet_n2fv_10_avx | libfftw3f.so.3.5.5 | 0.37 | 0.27 | 0.18 | 52 | 0.09 | 0.04 | Math (%): 100.00 | 615.04 | |
| ►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.7 | 0.37 | 0.24 | 0.18 | 52 | 0.08 | 0.03 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 327.25 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 14659 - pairs.cpp:863-893 - libgromacs_mpi.so.7 [...] | | 0.34 | 0.23 | 0.16 | 52 | 0.08 | 0.03 | | 354.81 | |
| ○Loop 14657 - pairs.cpp:606-824 - libgromacs_mpi.so.7 [...] | | 0.03 | 0.04 | 0.02 | 52 | 0.02 | 0.01 | | 86.06 | |
| ○Loop 14661 - pairs.cpp:550-564 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14658 - pairs.cpp:606-818 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14660 - pairs.cpp:863-925 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○fftwf_codelet_t2bv_4_avx | libfftw3f.so.3.5.5 | 0.36 | 0.36 | 0.17 | 52 | 0.15 | 0.06 | Math (%): 100.00 | 319.82 | |
| ○fftwf_codelet_hc2cbdftv_2_sse2 | libfftw3f.so.3.5.5 | 0.36 | 0.22 | 0.18 | 52 | 0.07 | 0.03 | Math (%): 100.00 | 386.85 | |
| ○fftwf_codelet_n1bv_16_sse2 | libfftw3f.so.3.5.5 | 0.32 | 0.22 | 0.15 | 52 | 0.06 | 0.03 | Math (%): 100.00 | 347.90 | |
| ○void __kmp_dispatch_deo<unsigned long long>(int*, int*, ident*) | libiomp5.so | 0.29 | 0.2 | 0.14 | 51 | 0.06 | 0.03 | OMP (%): 100.00 | 0.00 | |
| ○fftwf_mkplan_hc2c | libfftw3f.so.3.5.5 | 0.29 | 0.19 | 0.14 | 52 | 0.06 | 0.03 | Math (%): 100.00 | 90.70 | |
| ►pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)+ | libgromacs_mpi.so.7 | 0.29 | 0.25 | 0.14 | 52 | 0.07 | 0.03 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 128.50 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 5341 - pbc.cpp:989-1006 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5342 - pbc.cpp:899-909 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○fftwf_codelet_t2fv_4_avx | libfftw3f.so.3.5.5 | 0.28 | 0.17 | 0.13 | 52 | 0.05 | 0.02 | Math (%): 100.00 | 687.54 | |
| ○_ZN17_INTERNAL8eaaea2326__kmp_hyper_barrier_gatherE12barrier_typeP8kmp_infoiiPFvPvS3_ES3_..0 | libiomp5.so | 0.24 | 1 | 0.12 | 52 | 0.50 | 0.22 | OMP (%): 100.00 | 28.06 | |
| ►clearRVecs(gmx::ArrayRef<gmx::BasicVector<float> >, bool) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.18 | 0.15 | 0.09 | 52 | 0.06 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13501 - vec.h:292-294 - libgromacs_mpi.so.7 | | 0.18 | 0.15 | 0.08 | 52 | 0.06 | 0.02 | | 0.00 | |
| ►reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.16 | 0.11 | 0.08 | 52 | 0.04 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 47.61 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 2969 - atomdata.cpp:1149-1268 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 9 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 2971 - atomdata.cpp:1173-1179 - libgromacs_mpi.so.7 [...] | | 0.15 | 0.1 | 0.07 | 52 | 0.04 | 0.02 | | 54.27 | |
| ○Loop 2970 - atomdata.cpp:1163-1169 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2972 - atomdata.cpp:1153-1159 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○kmp_flag_native<unsigned long long, (flag_type)1, true>::notdone_check() | libiomp5.so | 0.14 | 0.13 | 0.07 | 52 | 0.06 | 0.03 | OMP (%): 100.00 | 3.93 | |
| ○evaluate_single(float, float, float const*, float, float, float, float, float*, float*) | libgromacs_mpi.so.7 | 0.13 | 0.09 | 0.06 | 52 | 0.04 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 101.56 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.12 | 0.08 | 0.06 | 52 | 0.04 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14611 - manage_threading.cpp:336-401 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14610 - manage_threading.cpp:351-365 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 5 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14613 - threaded_force_buffer.h:110-110 - libgromacs_mpi.so.7 [...]+ | | 0.12 | 0.08 | 0.06 | 52 | 0.04 | 0.02 | | 0.00 | |
| ○Loop 14614 - threaded_force_buffer.h:110-110 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14612 - utilities.h:57-57 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○_INTERNAL8eaaea23::__kmp_hyper_barrier_gather(barrier_type, kmp_info*, int, int, void (*)(void*, void*), void*) | libiomp5.so | 0.11 | 0.26 | 0.05 | 52 | 0.16 | 0.07 | OMP (%): 100.00 | 72.73 | |
| ►void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 8, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*)+ | libgromacs_mpi.so.7 | 0.11 | 0.09 | 0.05 | 52 | 0.04 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 459.16 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13475 - settle.cpp:423-674 - libgromacs_mpi.so.7 [...] | | 0.11 | 0.09 | 0.05 | 52 | 0.04 | 0.02 | | 458.43 | |
| ○__atanf | libm-2.28.so | 0.1 | 0.07 | 0.05 | 52 | 0.03 | 0.01 | Math (%): 100.00 | 124.88 | |
| ○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.7 | 0.1 | 0.07 | 0.05 | 52 | 0.04 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 119.10 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.08 | 0.07 | 0.04 | 51 | 0.03 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14761 - pme_grid.cpp:518-522 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14764 - pme_grid.cpp:518-520 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14763 - pme_grid.cpp:518-522 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14762 - pme_grid.cpp:520-522 - libgromacs_mpi.so.7 | | 0.08 | 0.07 | 0.04 | 51 | 0.03 | 0.01 | | 0.00 | |
| ►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.7 | 0.08 | 0.06 | 0.04 | 52 | 0.03 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 104.85 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 14543 - bonded.cpp:444-1089 - libgromacs_mpi.so.7 [...] | | 0.08 | 0.06 | 0.04 | 52 | 0.03 | 0.01 | | 104.81 | |
| ►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.7 | 0.07 | 0.05 | 0.03 | 52 | 0.03 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 413.46 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13330 - md_support.cpp:126-157 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 6 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13331 - md_support.cpp:139-157 - libgromacs_mpi.so.7 [...] | | 0.07 | 0.05 | 0.03 | 52 | 0.03 | 0.01 | | 413.21 | |
| ○Loop 13332 - md_support.cpp:132-132 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*) | libgromacs_mpi.so.7 | 0.07 | 0.07 | 0.04 | 52 | 0.04 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 118.91 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*) | libgromacs_mpi.so.7 | 0.06 | 0.05 | 0.03 | 52 | 0.03 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 117.63 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○__acosf_finite | libm-2.28.so | 0.06 | 0.05 | 0.03 | 52 | 0.03 | 0.01 | Math (%): 100.00 | 121.08 | |
| ►unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1]+ | libgromacs_mpi.so.7 | 0.06 | 0.06 | 0.03 | 49 | 0.03 | 0.02 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14765 - pme_grid.cpp:535-539 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 3 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14767 - pme_grid.cpp:535-539 - libgromacs_mpi.so.7+ | | 0.05 | 0.05 | 0.02 | 46 | 0.03 | 0.01 | | 0.00 | |
| ○Loop 14766 - pme_grid.cpp:537-539 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14768 - pme_grid.cpp:535-537 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.05 | 0.04 | 0.03 | 51 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3901 - pairlist.cpp:2891-2893 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3897 - pairlist.cpp:3616-3728 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 3 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3898 - pairlist.cpp:3616-3728 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 25 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3899 - pairlist.cpp:3624-3624 - libgromacs_mpi.so.7 [...] | | 0.03 | 0.03 | 0.02 | 51 | 0.02 | 0.01 | | 0.00 | |
| ○Loop 3900 - stl_vector.h:988-1287 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.02 | 0.01 | 33 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3902 - pairlist.cpp:2891-2893 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○reduced_sincos | libm-2.28.so | 0.05 | 0.04 | 0.03 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 97.17 | |
| ○fftwf_rdft2_buffered_register | libfftw3f.so.3.5.5 | 0.04 | 0.04 | 0.02 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 192.94 | |
| ○fftwf_ct_genericbuf_register | libfftw3f.so.3.5.5 | 0.04 | 0.04 | 0.02 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 271.50 | |
| ►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.7 | 0.04 | 0.03 | 0.02 | 48 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 4528 - localtopology.cpp:737-787 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 13 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4533 - hashedmap.h:274-282 - libgromacs_mpi.so.7 [...]+ | | 0.03 | 0.03 | 0.01 | 47 | 0.02 | 0.01 | | 0.00 | |
| ○Loop 4534 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4529 - ga2la.h:112-114 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 13 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4531 - hashedmap.h:274-282 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4532 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4530 - localtopology.cpp:744-746 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 2 | 0.00 | 0.00 | | 0.00 | |
| ○_INTERNAL8eaaea23::__kmp_hyper_barrier_release(barrier_type, kmp_info*, int, int, int, void*) | libiomp5.so | 0.04 | 0.14 | 0.02 | 52 | 0.06 | 0.03 | OMP (%): 100.00 | 58.75 | |
| ►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.7 | 0.04 | 0.05 | 0.02 | 45 | 0.03 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 4514 - localtopology.cpp:416-576 - libgromacs_mpi.so.7 [...]+ | | 0.02 | 0.03 | 0.01 | 37 | 0.02 | 0.01 | | 0.00 | |
| ►Loop 4516 - ga2la.h:112-114 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 22 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 4515 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4517 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►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.7 | 0.04 | 0.12 | 0.02 | 47 | 0.06 | 0.03 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 721.51 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14539 - bonded.cpp:2138-2254 - libgromacs_mpi.so.7 [...]+ | | 0.02 | 0.09 | 0.01 | 46 | 0.04 | 0.02 | | 1073.51 | |
| ○Loop 14540 - bonded.cpp:2185-2213 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.04 | 0.01 | 43 | 0.03 | 0.01 | | 357.88 | |
| ►atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.03 | 0.03 | 0.01 | 50 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.75 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13340 - mdatoms.cpp:336-497 - libgromacs_mpi.so.7 [...]+ | | 0.03 | 0.03 | 0.01 | 50 | 0.02 | 0.01 | | 0.75 | |
| ○Loop 13341 - mtop_lookup.h:91-106 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 2 | 0.00 | 0.00 | | 0.00 | |
| ►gmx::lincs_thread_setup(gmx::Lincs*, int) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.03 | 0.03 | 0.01 | 49 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13302 - stl_vector.h:1124-1934 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13303 - new_allocator.h:175-175 - libgromacs_mpi.so.7 [...] | | 0.03 | 0.03 | 0.01 | 49 | 0.01 | 0.01 | | 0.00 | |
| ○float (anonymous namespace)::dopdihs<(BondedKernelFlavor)2>(float, float, float, float, int, float, float, float*, float*) | libgromacs_mpi.so.7 | 0.03 | 0.03 | 0.02 | 52 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 89.44 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►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.7 | 0.03 | 0.03 | 0.01 | 34 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 3079 - grid.cpp:816-866 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0 | 23 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3080 - grid.cpp:823-834 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3078 - grid.cpp:921-923 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3072 - grid.cpp:504-504 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3076 - grid.cpp:598-598 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3075 - grid.cpp:633-633 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3074 - grid.cpp:476-476 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3077 - grid.cpp:911-915 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3073 - grid.cpp:531-531 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.03 | 0.03 | 0.01 | 49 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13284 - stl_vector.h:988-1934 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13285 - lincs.cpp:1936-1962 - libgromacs_mpi.so.7 [...]+ | | 0.02 | 0.03 | 0.01 | 46 | 0.01 | 0.01 | | 0.00 | |
| ○Loop 13288 - stl_algo.h:1789-1829 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13289 - lincs.cpp:1950-1955 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 5 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13286 - stl_iterator.h:1107-1121 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13287 - stl_algo.h:1789-1791 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13290 - lincs.cpp:1942-1947 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 11 | 0.00 | 0.00 | | 0.00 | |
| ○__sincosf_fma | libm-2.28.so | 0.03 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 155.75 | |
| ►calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+ | libgromacs_mpi.so.7 | 0.03 | 0.03 | 0.02 | 52 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 239.25 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 12894 - calcvir.cpp:61-81 - libgromacs_mpi.so.7 [...] | | 0.03 | 0.03 | 0.02 | 52 | 0.02 | 0.01 | | 239.25 | |
| ○__kmp_init_implicit_task | libiomp5.so | 0.03 | 0.04 | 0.02 | 46 | 0.02 | 0.01 | OMP (%): 100.00 | 0.00 | |
| ○kmp_flag_native<unsigned long long, (flag_type)1, true>::done_check() | libiomp5.so | 0.03 | 0.14 | 0.01 | 52 | 0.06 | 0.03 | OMP (%): 100.00 | 236.63 | |
| ○fftwf_codelet_r2cb_3 | libfftw3f.so.3.5.5 | 0.03 | 0.03 | 0.02 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 303.75 | |
| ►sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.03 | 0.04 | 0.01 | 52 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 62.38 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13502 - vec.h:141-147 - libgromacs_mpi.so.7 | | 0.03 | 0.04 | 0.01 | 52 | 0.02 | 0.01 | | 62.38 | |
| ►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.7 | 0.02 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 109.13 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14599 - stl_vector.h:1256-1256 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 24 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 14598 - listed_forces.cpp:419-445 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►std::vector<std::array<unsigned long, 2ul>, std::allocator<std::array<unsigned long, 2ul> > >::_M_fill_insert(__gnu_cxx::__normal_iterator<std::array<unsigned long, 2ul>*, std::vector<std::array<unsigned long, 2ul>...+ | libgromacs_mpi.so.7 | 0.02 | 0.03 | 0.01 | 40 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3997 - stl_algobase.h:909-910 - libgromacs_mpi.so.7 | | 0.02 | 0.03 | 0.01 | 40 | 0.01 | 0.01 | | 0.00 | |
| ○Loop 3998 - stl_algobase.h:909-910 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3996 - stl_algobase.h:909-910 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3995 - stl_algobase.h:909-910 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 2 | 0.00 | 0.00 | | 0.00 | |
| ►gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)+ | libgromacs_mpi.so.7 | 0.02 | 0.03 | 0.01 | 35 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 5156 - threaded_force_buffer.cpp:122-122 - libgromacs_mpi.so.7 [...] | | 0.02 | 0.03 | 0.01 | 35 | 0.02 | 0.01 | | 0.00 | |
| ○__atan2f_finite | libm-2.28.so | 0.02 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 128.13 | |
| ○__kmp_join_barrier(int) | libiomp5.so | 0.02 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | OMP (%): 100.00 | 531.38 | |
| ○fftwf_codelet_r2cbIII_3 | libfftw3f.so.3.5.5 | 0.02 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | Math (%): 100.00 | 297.00 | |
| ○__kmp_launch_thread | libiomp5.so | 0.02 | 0.03 | 0.01 | 51 | 0.01 | 0.01 | OMP (%): 100.00 | 43.88 | |
| ○fftwf_codelet_r2cfII_3 | libfftw3f.so.3.5.5 | 0.02 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | Math (%): 100.00 | 66.13 | |
| ○fftwf_dft_conf_standard | libfftw3f.so.3.5.5 | 0.02 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | Math (%): 100.00 | 349.38 | |
| ►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.7 | 0.02 | 0.02 | 0.01 | 42 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 4369 - arrayref.h:78-260 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4370 - idef.h:232-235 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0.01 | 31 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 4371 - ga2la.h:112-126 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0 | 29 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 4374 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4375 - mtop_lookup.h:93-106 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4372 - ga2la.h:112-126 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 4 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4373 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) [clone .constprop.0] [clone .isra.0]+ | libgromacs_mpi.so.7 | 0.02 | 0.03 | 0.01 | 32 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 4.13 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3068 - grid.cpp:415-420 - libgromacs_mpi.so.7 | | 0.01 | 0.02 | 0 | 28 | 0.01 | 0.01 | | 0.00 | |
| ○Loop 3067 - grid.cpp:426-431 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3069 - grid.cpp:329-408 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 22 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3070 - grid.cpp:385-389 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 5 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3071 - grid.cpp:397-400 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►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.7 | 0.02 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 104.75 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14555 - bonded.cpp:1981-2010 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0.01 | 51 | 0.01 | 0.01 | | 68.88 | |
| ○Loop 14556 - bonded.cpp:1996-2008 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►unwrap_periodic_pmegrid(gmx_pme_t*, float*)+ | libgromacs_mpi.so.7 | 0.02 | 0.51 | 0.01 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14800 - pme_grid.cpp:496-504 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14802 - pme_grid.cpp:500-504 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14801 - pme_grid.cpp:502-504 - libgromacs_mpi.so.7 | | 0.02 | 0.5 | 0.01 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14803 - pme_grid.cpp:500-502 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○__kmp_barrier | libiomp5.so | 0.02 | 0.04 | 0.01 | 52 | 0.02 | 0.01 | OMP (%): 100.00 | 178.50 | |
| ○fftwf_codelet_r2cf_3 | libfftw3f.so.3.5.5 | 0.02 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 127.50 | |
| ○__erfcf | libm-2.28.so | 0.02 | 0.41 | 0.01 | 1 | 0.00 | 0.00 | Math (%): 100.00 | 109.50 | |
| ○fftwf_khc2c_register | libfftw3f.so.3.5.5 | 0.02 | 0.03 | 0.01 | 52 | 0.02 | 0.01 | Math (%): 100.00 | 245.00 | |
| ►void get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0.01 | 52 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 117.25 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3867 - pairlist.cpp:281-285 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 51 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3868 - pairlist.cpp:273-276 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 38 | 0.00 | 0.00 | | 0.00 | |
| ►atomInMolblockFromGlobalAtomnr(gmx::ArrayRef<MolblockIndices const>, int)+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 24 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 4492 - stl_algo.h:571-580 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0 | 17 | 0.01 | 0.00 | | 0.00 | |
| ►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.7 | 0.01 | 0.24 | 0.01 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 4358 - domdec_constraints.cpp:314-388 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.06 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4359 - domdec_constraints.cpp:338-388 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.17 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4360 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4361 - mtop_lookup.h:93-106 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►gmx::lincs_thread_setup(gmx::Lincs*, int) [clone ._omp_fn.1]+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 31 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13300 - lincs.cpp:1705-1715 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13301 - stl_vector.h:1124-1287 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0 | 31 | 0.01 | 0.00 | | 0.00 | |
| ○__kmp_get_global_thread_id_reg | libiomp5.so | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | OMP (%): 100.00 | 0.00 | |
| ○gmx_pme_do(gmx_pme_t*, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<flo... | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○gmx::constrain_lincs(bool, t_inputrec const&, long, gmx::Lincs*, gmx::ArrayRef<float const>, t_commrec const*, gmx_multisim_t const*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVecto... | libgromacs_mpi.so.7 | 0.01 | 0.02 | 0.01 | 40 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.25 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►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.7 | 0.01 | 0.01 | 0 | 42 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3089 - grid.cpp:1241-1311 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0 | 42 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 3088 - grid.cpp:1241-1344 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○fftwf_rdft2_solve | libfftw3f.so.3.5.5 | 0.01 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | Math (%): 100.00 | 94.13 | |
| ►gmx::ThreadedForceBuffer<float [4]>::setupReduction()+ | libgromacs_mpi.so.7 | 0.01 | 0.33 | 0.01 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 5164 - threaded_force_buffer.cpp:272-301 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5166 - threaded_force_buffer.cpp:278-278 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.32 | 0.01 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5167 - threaded_force_buffer.cpp:290-294 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5165 - bitmask.h:205-212 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 5168 - threaded_force_buffer.cpp:257-261 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef<Nbnxm::GridWork>, gmx::Range<int>, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, nbnxn_atomdata_t*)+ | libgromacs_mpi.so.7 | 0.01 | 0.18 | 0 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3097 - grid.cpp:1462-1466 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.16 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3101 - grid.cpp:1389-1412 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3102 - grid.cpp:1400-1402 - libgromacs_mpi.so.7 | | 0 | 0.01 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3099 - grid.cpp:1434-1441 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3100 - grid.cpp:1436-1438 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3090 - grid.cpp:745-771 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3091 - grid.cpp:748-758 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3096 - grid.cpp:1474-1476 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3093 - grid.cpp:707-712 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3094 - grid.cpp:672-697 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3095 - grid.cpp:678-678 - libgromacs_mpi.so.7 [...] | | 0 | 0.01 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3092 - grid.cpp:1510-1512 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3098 - stl_vector.h:988-1934 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○approx_2dof(float, float, float*, float*) | libgromacs_mpi.so.7 | 0.01 | 0.28 | 0.01 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 53.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►nbnxn_kernel_cpu(PairlistSet const&, Nbnxm::KernelSetup const&, nbnxn_atomdata_t*, interaction_const_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::StepWorkload const&, int, float*, float*, gmx_wallcycle*) [clone ....+ | libgromacs_mpi.so.7 | 0.01 | 0.02 | 0 | 52 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 3131 - kerneldispatch.cpp:114-373 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 52 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 3135 - kerneldispatch.cpp:114-126 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3134 - kerneldispatch.cpp:116-126 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3133 - kerneldispatch.cpp:118-126 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3132 - kerneldispatch.cpp:312-330 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3138 - kerneldispatch.cpp:114-126 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 3137 - kerneldispatch.cpp:116-126 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3136 - kerneldispatch.cpp:118-126 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, flo...+ | libgromacs_mpi.so.7 | 0.01 | 0.02 | 0 | 32 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 14554 - bonded.cpp:2960-3032 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.02 | 0 | 32 | 0.01 | 0.01 | | 0.00 | |
| ○Unknown function | libgromacs_mpi.so.7 | 0.01 | 0.05 | 0.01 | 52 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 84.00 | |
| ►gmx_pme_do(gmx_pme_t*, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<flo...+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 14699 - pme.cpp:1406-1411 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○__ieee754_exp_fma | libm-2.28.so | 0.01 | 0.3 | 0.01 | 1 | 0.00 | 0.00 | Math (%): 100.00 | 69.25 | |
| ○std::vector<int, std::allocator<int> >::_M_default_append(unsigned long) | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 20 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fopenmp -fexcess-precision=fast -funroll-all-loops -fexceptions |
| ○fftwf_cpy2d | libfftw3f.so.3.5.5 | 0.01 | 0.11 | 0 | 2 | 0.07 | 0.04 | Math (%): 100.00 | 0.00 | |
| ►globalAtomIndexToMoltypeIndices(gmx::ArrayRef<MolblockIndices const>, int)+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 20 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 4716 - reversetopology.cpp:140-145 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 10 | 0.00 | 0.00 | | 0.00 | |
| ○__kmp_GOMP_microtask_wrapper | libiomp5.so | 0.01 | 0.01 | 0 | 51 | 0.01 | 0.00 | OMP (%): 100.00 | 0.00 | |
| ○__memcpy_avx_unaligned_erms | libc-2.28.so | 0.01 | 0.22 | 0.01 | 6 | 0.18 | 0.09 | Memory (%): 100.00 | 0.50 | |
| ○__expf_fma | libm-2.28.so | 0.01 | 0.14 | 0 | 1 | 0.00 | 0.00 | Math (%): 100.00 | 0.00 | |
| ►void get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 3870 - pairlist.cpp:273-276 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 19 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 3869 - pairlist.cpp:281-285 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 48 | 0.01 | 0.00 | | 0.00 | |
| ►gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.01 | 0.02 | 0.01 | 43 | 0.01 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 5.63 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 13239 - lincs.cpp:1248-1353 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13240 - lincs.cpp:1251-1353 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 5 | 0.01 | 0.00 | | 0.00 | |
| ►Loop 13241 - lincs.cpp:1253-1353 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.02 | 0.01 | 42 | 0.01 | 0.00 | | 5.25 | |
| ○Loop 13242 - lincs.cpp:1291-1353 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○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.7 | 0.01 | 0.02 | 0.01 | 38 | 0.02 | 0.01 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 116.50 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○fftwf_execute_dft | libfftw3f.so.3.5.5 | 0.01 | 0.02 | 0 | 50 | 0.01 | 0.00 | Math (%): 100.00 | 0.00 | |
| ►nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef<int const>, gmx::ArrayRef<float const>, gmx::ArrayRef<long const>)+ | libgromacs_mpi.so.7 | 0.01 | 0.16 | 0 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 2982 - atomdata.cpp:832-853 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2983 - atomdata.cpp:839-853 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2984 - atomdata.cpp:845-853 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2985 - atomdata.cpp:774-809 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2986 - atomdata.cpp:777-809 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2987 - atomdata.cpp:792-795 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2988 - atomdata.cpp:786-789 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2989 - atomdata.cpp:801-803 - libgromacs_mpi.so.7 | | 0 | 0.03 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2990 - atomdata.cpp:124-716 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2991 - atomdata.cpp:124-716 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2993 - atomdata.cpp:125-127 - libgromacs_mpi.so.7 | | 0 | 0.02 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2992 - atomdata.cpp:130-132 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2974 - atomdata.cpp:870-912 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2975 - atomdata.cpp:870-912 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2976 - atomdata.cpp:871-883 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2977 - atomdata.cpp:685-757 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2978 - atomdata.cpp:685-757 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2979 - atomdata.cpp:685-691 - libgromacs_mpi.so.7 | | 0 | 0.09 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2980 - atomdata.cpp:685-691 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2981 - atomdata.cpp:685-691 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*) | libgromacs_mpi.so.7 | 0.01 | 0.14 | 0 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*)+ | libgromacs_mpi.so.7 | 0.01 | 0.19 | 0 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 13322 - stl_vector.h:1601-1934 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13311 - stl_algobase.h:922-922 - libgromacs_mpi.so.7 [...] | | 0 | 0.08 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13309 - lincs.cpp:1624-1632 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13310 - lincs.cpp:1629-1632 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13304 - lincs.cpp:1729-1747 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13305 - new_allocator.h:175-175 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13306 - lincs.cpp:1683-1691 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13307 - lincs.cpp:1688-1691 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13313 - lincs.cpp:1813-2181 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13315 - lincs.cpp:1813-2154 - libgromacs_mpi.so.7 [...]+ | | 0 | 0.02 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13320 - lincs.cpp:1813-2126 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13321 - lincs.cpp:1817-1828 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13319 - lincs.cpp:1851-1869 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 13316 - lincs.cpp:1874-1900 - libgromacs_mpi.so.7+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13317 - lincs.cpp:1895-1900 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13318 - lincs.cpp:1884-1889 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13314 - lincs.cpp:2166-2172 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13312 - lincs.cpp:2229-2231 - libgromacs_mpi.so.7 | | 0 | 0.02 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 13308 - stl_algobase.h:922-922 - libgromacs_mpi.so.7 [...] | | 0 | 0.05 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○__kmp_invoke_task_func | libiomp5.so | 0.01 | 0.01 | 0 | 51 | 0.01 | 0.00 | OMP (%): 100.00 | 0.00 | |
| ►divide_bondeds_over_threads(bonded_threading_t*, bool, InteractionDefinitions const&)+ | libgromacs_mpi.so.7 | 0.01 | 0.25 | 0.01 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 14616 - manage_threading.cpp:306-320 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14618 - manage_threading.cpp:313-317 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14617 - utilities.h:57-57 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14615 - manage_threading.cpp:91-99 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14623 - manage_threading.cpp:195-292 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14624 - manage_threading.cpp:260-274 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14625 - manage_threading.cpp:271-274 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14626 - manage_threading.cpp:247-247 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14620 - manage_threading.cpp:114-175 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 14621 - manage_threading.cpp:127-170 - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.25 | 0.01 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14622 - manage_threading.cpp:144-146 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 14619 - manage_threading.cpp:175-175 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○__kmp_invoke_microtask | libiomp5.so | 0.01 | 0.01 | 0 | 51 | 0.01 | 0.00 | OMP (%): 100.00 | 0.00 | |
| ►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.7 | 0.01 | 0.2 | 0 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 4658 - partition.cpp:442-3377 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4653 - stl_vector.h:100-1934 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4677 - partition.cpp:732-737 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4649 - partition.cpp:1268-2986 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4651 - partition.cpp:1268-1286 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4650 - partition.cpp:1277-1283 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4652 - unique_ptr.h:191-191 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4655 - partition.cpp:573-604 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4656 - hashedmap.h:277-282 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4644 - stl_vector.h:100-1934 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4665 - partition.cpp:1207-1207 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4647 - stl_vector.h:1012-1012 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4648 - stl_vector.h:1013-1930 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4675 - partition.cpp:445-447 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4643 - char_traits.h:354-431 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4662 - char_traits.h:354-431 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4667 - partition.cpp:2213-2217 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4646 - arrayref.h:72-311 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4657 - partition.cpp:551-565 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4645 - partition.cpp:2552-2557 - libgromacs_mpi.so.7 | | 0 | 0.02 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4669 - hashedmap.h:290-293 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4661 - stl_vector.h:988-988 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4670 - ga2la.h:156-158 - libgromacs_mpi.so.7 [...] | | 0 | 0.02 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4673 - stl_algobase.h:383-385 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4659 - domdec_internal.h:250-258 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4671 - stl_algobase.h:383-385 - libgromacs_mpi.so.7 | | 0 | 0.04 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4668 - partition.cpp:445-447 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4674 - partition.cpp:2517-2519 - libgromacs_mpi.so.7 | | 0 | 0.04 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4672 - partition.cpp:2517-2519 - libgromacs_mpi.so.7 | | 0 | 0.05 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4676 - partition.cpp:722-729 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4666 - stl_algobase.h:235-235 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4664 - partition.cpp:968-2948 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4663 - char_traits.h:354-431 - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4679 - partition.cpp:465-467 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4654 - partition.cpp:611-615 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4678 - partition.cpp:445-447 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4660 - partition.cpp:3233-3233 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4680 - partition.cpp:1178-1182 - libgromacs_mpi.so.7 | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►gmx::Constraints::Impl::apply(bool, bool, long, int, float, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >, float const (*)...+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0.01 | 45 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 3.50 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 12899 - constr.cpp:592-607 - libgromacs_mpi.so.7 [...] | | 0 | 0.01 | 0 | 28 | 0.01 | 0.00 | | 0.00 | |
| ►dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 26 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | |
| ►Loop 4698 - - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4697 - - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4699 - - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4700 - - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4693 - - libgromacs_mpi.so.7 [...]+ | | 0 | 0.01 | 0 | 7 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 4692 - - libgromacs_mpi.so.7 [...]+ | | 0.01 | 0.01 | 0 | 22 | 0.01 | 0.00 | | 0.00 | |
| ○Loop 4694 - - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4695 - - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4696 - - libgromacs_mpi.so.7 [...] | | 0 | 0 | 0 | 0 | 0.00 | 0.00 | | 0.00 | |
| ○(anonymous namespace)::calc_one_bond(int, int, InteractionDefinitions const&, gmx::ArrayRef<int const>, int, WorkDivision const&, float const (*) [3], float (*) [4], float (*) [3], t_forcerec const*, t_pbc const*, gmx_grppairener_t*, t_nrnb*,... | libgromacs_mpi.so.7 | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*) [clone ._omp_fn.0]+ | libgromacs_mpi.so.7 | 0.01 | 0.02 | 0.01 | 33 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ►Loop 2966 - atomdata.cpp:998-1011 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ►Loop 2967 - grid.h:233-266 - libgromacs_mpi.so.7 [...]+ | | 0 | 0 | 0 | 7 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 2968 - atomdata.cpp:1006-1011 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.01 | 0 | 19 | 0.01 | 0.00 | | 0.00 | |
| ○__kmpc_barrier | libiomp5.so | 0.01 | 0.02 | 0 | 52 | 0.01 | 0.00 | OMP (%): 100.00 | 0.00 | |
| ►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.7 | 0.01 | 0.02 | 0 | 46 | 0.01 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 14560 - bonded.cpp:2290-2327 - libgromacs_mpi.so.7 [...] | | 0 | 0.02 | 0 | 37 | 0.01 | 0.01 | | 0.00 | |
| ○fftwf_dft_solve | libfftw3f.so.3.5.5 | 0.01 | 0.02 | 0.01 | 52 | 0.01 | 0.01 | Math (%): 100.00 | 282.88 | |
| ►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.7 | 0.01 | 0.28 | 0.01 | 1 | 0.00 | 0.00 | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/lib64/libgromacs_mpi.so.7 (%): 100.00 | 0.00 | GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions |
| ○Loop 4567 - partition.cpp:2517-2519 - libgromacs_mpi.so.7 [...] | | 0.01 | 0.13 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○Loop 4568 - stl_algobase.h:383-385 - libgromacs_mpi.so.7 | | 0.01 | 0.15 | 0 | 1 | 0.00 | 0.00 | | 0.00 | |
| ○__atan2f | libm-2.28.so | 0.01 | 0.02 | 0 | 52 | 0.01 | 0.00 | Math (%): 100.00 | 0.00 | |
| ○__tls_get_addr | ld-2.28.so | 0.01 | 0.01 | 0 | 52 | 0.01 | 0.00 | System (%): 100.00 | 0.00 | |
