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Metric | r0 | r1 | r2 | r3 | r4 | r5 | r6 | r7 | r8 | |
---|---|---|---|---|---|---|---|---|---|---|
Total Time (s) | 834.20 | 445.89 | 235.91 | 129.75 | 80.21 | 50.13 | 38.67 | 38.66 | 39.71 | |
Profiled Time (s) | 833.61 | 443.33 | 233.88 | 128.80 | 79.06 | 49.02 | 37.38 | 36.69 | 37.66 | |
Time in analyzed loops (%) | 91.6 | 88.3 | 87.1 | 85.3 | 74.5 | 67.8 | 59.7 | 49.7 | 49.6 | |
Time in analyzed innermost loops (%) | 77.4 | 73.8 | 72.5 | 70.4 | 62.5 | 57.4 | 50.5 | 42.8 | 42.8 | |
Time in user code (%) | 93.1 | 89.7 | 88.5 | 86.6 | 75.6 | 68.8 | 60.5 | 50.3 | 50.2 | |
Compilation Options Score (%) | 100 | 100 | 100 | 100 | 100 | 100 | 100 | 100 | 100 | |
Array Access Efficiency (%) | 48.0 | 48.5 | 49.0 | 50.0 | 49.9 | 50.7 | 53.6 | 57.1 | 57.6 | |
Scalability - Gap | 1.00 | 1.07 | 1.13 | 1.24 | 1.54 | 1.92 | 2.97 | 5.93 | 6.09 | |
Potential Speedups | ||||||||||
Perfect Flow Complexity | 1.01 | 1.01 | 1.01 | 1.01 | 1.01 | 1.01 | 1.02 | 1.03 | 1.03 | |
Perfect OpenMP + MPI + Pthread | 1.00 | 1.01 | 1.05 | 1.05 | 1.13 | 1.17 | 1.22 | 1.31 | 1.34 | |
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.00 | 1.04 | 1.06 | 1.10 | 1.25 | 1.37 | 1.56 | 1.88 | 1.87 | |
No Scalar Integer | Potential Speedup | 1.04 | 1.04 | 1.04 | 1.04 | 1.04 | 1.04 | 1.04 | 1.03 | 1.03 |
Nb Loops to get 80% | 6 | 7 | 7 | 8 | 8 | 7 | 6 | 6 | 6 | |
FP Vectorised | Potential Speedup | 1.05 | 1.04 | 1.05 | 1.05 | 1.05 | 1.05 | 1.04 | 1.04 | 1.03 |
Nb Loops to get 80% | 10 | 10 | 10 | 9 | 9 | 8 | 7 | 5 | 5 | |
Fully Vectorised | Potential Speedup | 1.21 | 1.21 | 1.21 | 1.23 | 1.23 | 1.25 | 1.28 | 1.29 | 1.29 |
Nb Loops to get 80% | 22 | 24 | 25 | 26 | 24 | 21 | 18 | 16 | 16 | |
Only FP Arithmetic | Potential Speedup | 1.20 | 1.20 | 1.21 | 1.21 | 1.20 | 1.21 | 1.22 | 1.20 | 1.20 |
Nb Loops to get 80% | 17 | 19 | 20 | 21 | 21 | 20 | 17 | 12 | 12 |
r0 | r1 | r2 | r3 | r4 | r5 | r6 | r7 | r8 | |
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Experiment Name | |||||||||
Application | ../../install_MPI/bin/gmx_mpi | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Timestamp | 2024-08-02 17:16:32 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Experiment Type | MPI; | MPI; OpenMP; | same as r1 | same as r1 | same as r1 | same as r1 | same as r1 | same as r1 | same as r1 |
Machine | ins01.benchmarkcenter.megware.com | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Architecture | x86_64 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Micro Architecture | ZEN_V4 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | 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 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Cache Size | 1024 KB | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Number of Cores | 96 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Maximal Frequency | 3.707812 GHz | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | 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 | same as r0 | same as r0 | 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 | same as r0 | same as r0 | 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 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Compilation Options | + [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 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Number of processes observed | 1 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Number of threads observed | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | same as r7 |
Frequency Driver | acpi-cpufreq | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Frequency Governor | performance | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Huge Pages | always | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Hyperthreading | on | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Number of sockets | 2 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Number of cores per socket | 96 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
MAQAO version | 2.20.7 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
MAQAO build | b5c28035168f9cf8f9fa5fd6efe26ed8c52734e3::20240731-202858 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
Comments | GROMACS 2024.2 compiled with AOCC 4.1 running on two 96 cores AMD Zen 4 processors, using 1 to 192 MPI ranks (no OMP) [strong scaling]. Pinning is controlled by GROMACS. | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |