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| Metric | r0 | r1 | r2 | r3 | |
|---|---|---|---|---|---|
| Total Time (s) | 15.59 | 17.68 | 18.35 | 14.61 | |
| Profiled Time (s) | 13.41 | 15.56 | 15.93 | 12.41 | |
| Time in analyzed loops (%) | 38.3 | 36.0 | 35.9 | 42.7 | |
| Time in analyzed innermost loops (%) | 31.1 | 30.3 | 30.4 | 36.8 | |
| Time in user code (%) | 47.4 | 45.7 | 46.3 | 55.6 | |
| Compilation Options Score (%) | 100 | 100 | 100 | 83.1 | |
| Array Access Efficiency (%) | 53.0 | 51.2 | 50.4 | 59.2 | |
| Potential Speedups | |||||
| Perfect Flow Complexity | 1.03 | 1.03 | 1.03 | 1.00 | |
| Perfect OpenMP + MPI + Pthread | 1.17 | 1.14 | 1.16 | 1.18 | |
| Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.53 | 1.48 | 1.50 | 1.54 | |
| No Scalar Integer | Potential Speedup | 1.03 | 1.02 | 1.02 | 1.02 |
| Nb Loops to get 80% | 13 | 13 | 13 | 16 | |
| FP Vectorised | Potential Speedup | 1.02 | 1.03 | 1.03 | 1.02 |
| Nb Loops to get 80% | 10 | 8 | 8 | 10 | |
| Fully Vectorised | Potential Speedup | 1.10 | 1.11 | 1.12 | 1.13 |
| Nb Loops to get 80% | 30 | 26 | 26 | 27 | |
| Only FP Arithmetic | Potential Speedup | 1.09 | 1.08 | 1.07 | 1.11 |
| Nb Loops to get 80% | 26 | 27 | 27 | 27 | |
| Source Object | Issue |
|---|---|
| ▼libgromacs_mpi.so.9.0.0 | |
| ▼fft5d.cpp | |
| ○ | |
| ▼threaded_force_buffer.cpp | |
| ○ | |
| ▼pme_pp.cpp | |
| ○ | |
| ▼pme_gather.cpp | |
| ○ | |
| ▼listed_forces.cpp | |
| ○ | |
| ▼simd_prune_kernel.cpp | |
| ○ | |
| ▼partition.cpp | |
| ○ | |
| ▼pairs.cpp | |
| ○ | |
| ▼vec.h | |
| ○ | |
| ▼update.cpp | |
| ○ | |
| ▼md_support.cpp | |
| ○ | |
| ▼pme.cpp | |
| ○ | |
| ▼mdatoms.cpp | |
| ○ | |
| ▼lincs.cpp | |
| ○ | |
| ▼calc_verletbuf.h | |
| ○ | |
| ▼pme_redistribute.cpp | |
| ○ | |
| ▼md.cpp | |
| ○ | |
| ▼fft.cpp | |
| ○ | |
| ▼constr.cpp | |
| ○ | |
| ▼domdec_specatomcomm.cpp | |
| ○ | |
| ▼pme_grid.cpp | |
| ○ | |
| ▼localtopology.cpp | |
| ○ | |
| ▼pme_solve.cpp | |
| ○ | |
| ▼pme_spread.cpp | |
| ○ | |
| ▼calc_verletbuf.cpp | |
| ○ | |
| ▼simd_kernel.h | |
| ○ | |
| ▼fft_mkl.cpp | |
| ○ | |
| ▼bonded.cpp | |
| ○ | |
| ▼domdec.cpp | |
| ○ | |
| ▼sim_util.cpp | |
| ○ | |
| ▼grid.cpp | |
| ○ | |
| ▼settle.cpp | |
| ○ | |
| ▼arrayref.h | |
| ○ | |
| ▼domdec_constraints.cpp | |
| ○ | |
| ▼pairlist.cpp | |
| ○ | |
| ▼pme_only.cpp | |
| ○ | |
| ▼atomdata.cpp | |
| ○ | |
| ▼[vdso] | |
| ▼ | |
| ○ | -g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target) |
| r0 | r1 | r2 | r3 | |
|---|---|---|---|---|
| Experiment Name | ||||
| Application | ../../install_gcc/bin/gmx_mpi | ../../install_MPI/bin/gmx_mpi | ../../install_MPI_AMD_libm/bin/gmx_mpi | ../../install_icx/bin/gmx_mpi |
| Timestamp | 2024-08-05 19:31:18 | 2024-08-02 14:15:25 | 2024-08-02 18:34:51 | 2024-08-05 23:38:45 |
| Experiment Type | MPI; | same as r0 | same as r0 | same as r0 |
| Machine | ins01.benchmarkcenter.megware.com | same as r0 | gmz11.benchmarkcenter.megware.com | same as r0 |
| Architecture | x86_64 | same as r0 | same as r0 | same as r0 |
| Micro Architecture | ZEN_V4 | same as r0 | same as r0 | same as r0 |
| Model Name | AMD EPYC 9654 96-Core Processor | same as r0 | same as r0 | same as r0 |
| Cache Size | 1024 KB | same as r0 | same as r0 | same as r0 |
| Number of Cores | 96 | same as r0 | same as r0 | same as r0 |
| Maximal Frequency | 3.707812 GHz | same as r0 | same as r0 | same as r0 |
| OS Version | Linux 5.14.0-427.18.1.el9_4.x86_64 #1 SMP PREEMPT_DYNAMIC Tue May 28 06:27:02 EDT 2024 | same as r0 | same as r0 | same as r0 |
| Architecture used during static analysis | x86_64 | same as r0 | same as r0 | same as r0 |
| Micro Architecture used during static analysis | ZEN_V4 | same as r0 | same as r0 | same as r0 |
| Compilation Options | + [vdso]: N/A libgromacs_mpi.so.9.0.0: GNU C++17 13.2.0 -march=skylake-avx512 -g -O3 -std=c++17 -fno-omit-frame-pointer -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp | + [vdso]: N/A libgromacs_mpi.so.9.0.0: AMD clang version 16.0.3 (CLANG: AOCC_4.1.0-Build#270 2023_07_10) /cluster/comp/aocc/4.1.0/bin/clang-16 --driver-mode=g++ -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -I /home/eoseret/gromacs-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_MPI/src/include -I /home/eoseret/gromacs-2024.2/src -I /home/eoseret/gromacs-2024.2/api/legacy/include -I /home/eoseret/gromacs-2024.2/build_MPI/api/legacy/include -I /home/eoseret/gromacs-2024.2/src/gromacs/analysisdata/include -I /home/eoseret/gromacs-2024.2/src/gromacs/applied_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/commandline/include -I /home/eoseret/gromacs-2024.2/src/gromacs/compat/include -I /home/eoseret/gromacs-2024.2/src/gromacs/coordinateio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/correlationfunctions/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fft/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gpu_utils/include -I /home/eoseret/gromacs-2024.2/src/gromacs/math/include -I /home/eoseret/gromacs-2024.2/src/gromacs/timing/include -I /home/eoseret/gromacs-2024.2/src/gromacs/utility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/domdec/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pbcutil/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pulling/include -I /home/eoseret/gromacs-2024.2/src/gromacs/topology/include -I /home/eoseret/gromacs-2024.2/src/gromacs/energyanalysis/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fileio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/essentialdynamics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/ewald/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxana/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdtypes/include -I /home/eoseret/gromacs-2024.2/src/gromacs/hardware/include -I /home/eoseret/gromacs-2024.2/src/gromacs/imd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/linearalgebra/include -I /home/eoseret/gromacs-2024.2/src/gromacs/listed_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrun/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrunutility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdspan/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mimic/include -I /home/eoseret/gromacs-2024.2/src/gromacs/modularsimulator/include -I /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/include -I /home/eoseret/gromacs-2024.2/src/gromacs/onlinehelp/include -I /home/eoseret/gromacs-2024.2/src/gromacs/options/include -I /home/eoseret/gromacs-2024.2/src/gromacs/random/include -I /home/eoseret/gromacs-2024.2/src/gromacs/restraint/include -I /home/eoseret/gromacs-2024.2/src/gromacs/selection/include -I /home/eoseret/gromacs-2024.2/src/gromacs/simd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/statistics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/swap/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tables/include -I /home/eoseret/gromacs-2024.2/src/gromacs/taskassignment/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tools/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectory/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /home/eoseret/gromacs-2024.2/src/external/thread_mpi/include -isystem /home/eoseret/gromacs-2024.2/src/external -isystem /home/eoseret/gromacs-2024.2/src/external/tng_io/include -isystem /home/eoseret/gromacs-2024.2/build_MPI/tng/include -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -isystem 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| Number of processes observed | 192 | same as r0 | same as r0 | same as r0 |
| Number of threads observed | 192 | same as r0 | same as r0 | same as r0 |
| Frequency Driver | acpi-cpufreq | same as r0 | same as r0 | same as r0 |
| Frequency Governor | performance | same as r0 | same as r0 | same as r0 |
| Huge Pages | always | same as r0 | same as r0 | same as r0 |
| Hyperthreading | on | same as r0 | same as r0 | same as r0 |
| Number of sockets | 2 | same as r0 | same as r0 | same as r0 |
| Number of cores per socket | 96 | same as r0 | same as r0 | same as r0 |
| MAQAO version | 2.20.7 | same as r0 | same as r0 | same as r0 |
| MAQAO build | b5c28035168f9cf8f9fa5fd6efe26ed8c52734e3::20240731-202858 | same as r0 | same as r0 | same as r0 |
| Comments | GROMACS 2024.2 compiled with gcc 13.2 running on two 96 cores AMD Zen 4 processors, using 192 MPI ranks (no OMP). Pinning is controlled by GROMACS. | GROMACS 2024.2 compiled with AOCC 4.1 running on two 96 cores AMD Zen 4 processors, using 192 MPI ranks (no OMP). Pinning is controlled by GROMACS. | GROMACS 2024.2 compiled with AOCC 4.1 and AMD vec libm running on two 96 cores AMD Zen 4 processors, using 192 MPI ranks (no OMP). Pinning is controlled by GROMACS. | GROMACS 2024.2 compiled with icx 2024.0 running on two 96 cores AMD Zen 4 processors, using 192 MPI ranks (no OMP). Pinning is controlled by GROMACS. |