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| Metric | r0 | r1 | r2 | |
|---|---|---|---|---|
| Total Time (s) | 284.20 | 276.25 | 325.09 | |
| Profiled Time (s) | 282.15 | 274.59 | 323.46 | |
| Time in analyzed loops (%) | 85.0 | 89.1 | 93.5 | |
| Time in analyzed innermost loops (%) | 68.1 | 75.5 | 78.9 | |
| Time in user code (%) | 87.7 | 94.7 | 95.2 | |
| Compilation Options Score (%) | 75.0 | 98.6 | 98.2 | |
| Perfect Flow Complexity | 1.02 | 1.01 | 1.01 | |
| Array Access Efficiency (%) | 55.1 | 57.3 | 38.9 | |
| GFLOPS | 32.712 | 34.747 | 27.828 | |
| Perfect OpenMP + MPI + Pthread | 1.00 | 1.00 | 1.00 | |
| Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.00 | 1.00 | 1.00 | |
| No Scalar Integer | Potential Speedup | 1.08 | 1.08 | 1.08 |
| Nb Loops to get 80% | 12 | 10 | 11 | |
| FP Vectorised | Potential Speedup | 1.08 | 1.04 | 1.06 |
| Nb Loops to get 80% | 8 | 11 | 8 | |
| Fully Vectorised | Potential Speedup | 1.24 | 1.22 | 1.40 |
| Nb Loops to get 80% | 26 | 21 | 15 | |
| Only FP Arithmetic | Potential Speedup | 1.27 | 1.27 | 1.61 |
| Nb Loops to get 80% | 26 | 24 | 17 | |
| Source Object | Issue |
|---|---|
| ▼libgromacs_mpi.so.7 | |
| ▼pairlist_simd_2xmm.h | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼threaded_force_buffer.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pme_gather.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼listed_forces.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼partition.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼manage_threading.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼kernel_prune.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pairs.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pairlist.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼update.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼md_support.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼redistribute.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼mdatoms.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼lincs.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pbc.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼atomdata.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼localtopology.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼vector.tcc | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pme_solve.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pme_spread.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼calc_verletbuf.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼vec.h | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼computemultibodycutoffs.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼bonded.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼settle.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼sim_util.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼grid.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼mshift.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼arrayref.h | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼domdec_constraints.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼kernel_ElecEw_VdwLJCombLB_VF.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼kernel_outer.h | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| ▼pme_grid.cpp | |
| ○ | -march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native. |
| r0 | r1 | r2 | |
|---|---|---|---|
| Application | /home/eoseret/GROMACS/install/gplusplus/bin/gmx_mpi | /home/eoseret/GROMACS/build/icc/bin/gmx_mpi | /home/eoseret/GROMACS/install/icx/bin/gmx_mpi |
| Timestamp | 2023-07-28 12:01:12 | 2023-07-27 13:59:37 | 2023-07-28 09:58:21 |
| Experiment Type | MPI; | same as r0 | same as r0 |
| Machine | skylake | same as r0 | same as r0 |
| Architecture | x86_64 | same as r0 | same as r0 |
| Micro Architecture | SKYLAKE | same as r0 | same as r0 |
| Model Name | Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz | same as r0 | same as r0 |
| Cache Size | 36608 KB | same as r0 | same as r0 |
| Number of Cores | 26 | same as r0 | same as r0 |
| Maximal Frequency | 2.1 GHz | same as r0 | same as r0 |
| OS Version | Linux 6.4.1-arch2-1 #1 SMP PREEMPT_DYNAMIC Tue, 04 Jul 2023 08:39:40 +0000 | same as r0 | same as r0 |
| Architecture used during static analysis | x86_64 | same as r0 | same as r0 |
| Micro Architecture used during static analysis | SKYLAKE | same as r0 | same as r0 |
| Compilation Options | libgromacs_mpi.so.7: GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp | gmx_mpi: libgromacs_mpi.so.7.0.0: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 -I/home/eoseret/GROMACS/gromacs-2022.4/src/include -I/home/eoseret/GROMACS/build/icc/src/include -I/home/eoseret/GROMACS/gromacs-2022.4/src -I/home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I/home/eoseret/GROMACS/build/icc/api/legacy/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/analysisdata/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/utility/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/applied_forces/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/commandline/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/compat/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/coordinateio/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/correlationfunctions/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/domdec/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/essentialdynamics/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/ewald/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fft/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fileio/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxana/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxlib/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxpreprocess/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gpu_utils/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/hardware/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/imd/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/linearalgebra/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/listed_forces/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/math/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdlib/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrun/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrunutility/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdspan/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdtypes/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mimic/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/modularsimulator/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/onlinehelp/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/options/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pbcutil/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pulling/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/random/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/restraint/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/selection/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/simd/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/statistics/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/swap/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tables/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/taskassignment/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/timing/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tools/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/topology/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectory/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectoryanalysis/include -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-c | gmx_mpi: libgromacs_mpi.so.7: clang based Intel(R) oneAPI DPC++/C++ Compiler 2023.0.0 (2023.0.0.20221201) --driver-mode=g++ --intel -I /home/eoseret/GROMACS/gromacs-2022.4/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/build/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/src -I /home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I /home/eoseret/GROMACS/gromacs-2022.4/build/api/legacy/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/analysisdata/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/utility/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/applied_forces/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/commandline/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/compat/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/coordinateio/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/correlationfunctions/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/domdec/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/essentialdynamics/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/ewald/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fft/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fileio/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxana/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxlib/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxpreprocess/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gpu_utils/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/hardware/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/imd/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/linearalgebra/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/listed_forces/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/math/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdlib/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrun/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrunutility/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdspan/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdtypes/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mimic/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/modularsimulator/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/onlinehelp/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/options/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pbcutil/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pulling/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/random/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/restraint/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/selection/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/simd/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/statistics/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/swap/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tables/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/taskassignment/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/timing/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tools/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/topology/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectory/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectoryanalysis/include -I /opt/intel/oneapi/mpi/2021.8.0/include -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem 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| Number of processes observed | 1 | same as r0 | same as r0 |
| Number of threads observed | 1 | same as r0 | same as r0 |
| Frequency Driver | intel_cpufreq | same as r0 | same as r0 |
| Frequency Governor | schedutil | same as r0 | same as r0 |
| Huge Pages | always | same as r0 | same as r0 |
| Hyperthreading | off | same as r0 | same as r0 |
| Number of sockets | 2 | same as r0 | same as r0 |
| Number of cores per socket | 26 | same as r0 | same as r0 |
| MAQAO version | 2.17.7 | same as r0 | same as r0 |
| MAQAO build | bf11934ec971510c7f500e010d8ca2474fd787ed::20230726-123240 | cad5f1178335d4e3ba0d043dc0c709e4512388de::20230727-105315 | same as r0 |
| Comments | GROMACS 2022.4 compiled with g++ 13.1.1 running on Skylake with 1 OMP thread, 2000 steps | GROMACS 2022.4 compiled with icc 2021.8 running on Skylake with 1 OMP thread, 2000 steps | GROMACS 2022.4 compiled with icx 2023.0.0 running on Skylake with 1 OMP thread, 2000 steps |