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Global Metrics

Metricr0r1r2r3r4r5r6r7r8r9r10
Total Time (s)814.5676.9560.6552.0751.8347.1643.8942.9039.9938.2839.11
Max (Thread Active Time) (s)811.9676.0359.5850.7250.5245.9242.4440.9838.0636.1936.83
Average Active Time (s)810.3375.7359.3750.5050.2045.6742.1440.8037.7935.8136.34
Activity Ratio (%)99.598.598.097.197.097.096.295.394.793.893.2
Average number of active threads5.96970.86693.975116.370122.056139.456161.300182.596204.103224.494237.887
Affinity Stability (%)99.998.597.997.197.096.696.395.995.194.594.2
GFLOPS54.351575.658730.502850.978854.933939.5371.01 E31.03 E31.11 E31.16 E31.13 E3
Time in analyzed loops (%)90.687.887.485.684.186.585.583.285.986.178.2
Time in analyzed innermost loops (%)54.555.356.155.954.956.756.455.257.257.952.1
Time in user code (%)95.691.791.790.087.590.889.687.389.890.282.3
Compilation Options Score (%)100100100100100100100100100100100
Array Access Efficiency (%)43.946.948.149.049.149.450.150.250.651.249.1
Potential Speedups
Perfect Flow Complexity1.011.011.011.011.011.011.011.011.011.011.01
Perfect OpenMP + MPI + Pthread1.021.031.051.051.051.041.051.041.051.051.04
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.031.061.071.091.121.081.091.121.091.081.20
Scalability - Gap1.001.131.191.281.341.391.511.691.771.882.05
No Scalar IntegerPotential Speedup1.071.071.061.061.061.061.061.061.061.061.05
Nb Loops to get 80%56666666677
FP VectorisedPotential Speedup1.001.011.011.011.011.011.011.011.011.011.01
Nb Loops to get 80%45444444444
Fully VectorisedPotential Speedup1.081.091.091.091.091.091.091.091.091.101.08
Nb Loops to get 80%1415161616161515151515
Only FP ArithmeticPotential Speedup2.942.672.612.502.432.532.462.372.472.462.22
Nb Loops to get 80%1011111111121111111211

Scalability Speedup

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Loop Based Profiles

Innermost / Single Loops

Inbetween Loops

Outermost Loops

Cumulated Coverage With All Loops

Innermost Loop Based Profiles

Coverage

Count

Application Categorization

Time

Coverage

Compilation Options

Source ObjectIssue
exec
pair_eam_intel.cpp
npair_intel.cpp
fix_nve_intel.cpp
intel_buffers.cpp
random_park.cpp
fix_intel.cpp
pair_eam.cpp
nbin.cpp
atom.cpp
compute_temp.cpp
neighbor.cpp
comm_brick.cpp
atom_vec.cpp
domain_omp.cpp
nbin_intel.cpp

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Average Number of Active Threads

Run 1 - 6x1

Run 2 - 72x1

Run 3 - 96x1

Run 4 - 120x1

Run 5 - 126x1

Run 6 - 144x1

Run 7 - 168x1

Run 8 - 192x1

Run 9 - 216x1

Run 10 - 240x1

Run 11 - 256x1

Experiment Summaries

r0r1r2r3r4r5r6r7r8r9r10
Application/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/defaults/orig/execsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Timestamp2025-05-15 11:24:25same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Experiment TypeMPI; same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Machineortce-gnrap3same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Architecturex86_64same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Micro ArchitectureGRANITE_RAPIDSsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Model NameIntel(R) Xeon(R) 6980Psame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Cache Size516096 KBsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Number of Cores128same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Maximal Frequency3.9 GHzsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
OS VersionLinux 6.8.0-59-generic #61-Ubuntu SMP PREEMPT_DYNAMIC Fri Apr 11 23:16:11 UTC 2025same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Architecture used during static analysisx86_64same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Micro Architecture used during static analysisGRANITE_RAPIDSsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Compilation Options exec: clang based Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418) /opt/intel/oneapi/compiler/2025.1/bin/compiler/clang --driver-mode=g++ --intel -D FFT_MKL -D FFT_MKL_THREADS -D LAMMPS_FFMPEG -D LAMMPS_GZIP -D LAMMPS_JPEG -D LAMMPS_MEMALIGN=64 -D LAMMPS_OMP_COMPAT=4 -D LAMMPS_PNG -D LAMMPS_SMALLBIG -D LMP_INTEL -D LMP_INTEL_USELRT -D LMP_OPENMP -D LMP_USE_MKL_RNG -D MPICH_SKIP_MPICXX -D OMPI_SKIP_MPICXX -D _MPICC_H -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/ASPHERE -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/CLASS2 -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/DPD-BASIC -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/KSPACE -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MANYBODY -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MEAM -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MISC -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MOLECULE -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/REPLICA -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/RIGID -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/OPENMP -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/OPT -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/build/styles -isystem /opt/intel/oneapi/mkl/2025.1/include -isystem /opt/intel/oneapi/tbb/2022.1/include -O3 -x Host -mprefer-vector-width=512 -ffp-model=fast -qoverride-limits -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-command-line -std=c++17 -fPIC -Wno-tautological-constant-compare -Wno-unused-command-line-argument -fiopenmp -MD -MT CMakeFiles/lammps.dir/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp.o -MF CMakeFiles/lammps.dir/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp.o.d -o CMakeFiles/lammps.dir/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp.o -c /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp -I /opt/intel/oneapi/mpi/2021.15/include -fveclib=SVML --driver-mode=g++ --intel -D FFT_MKL -D FFT_MKL_THREADS -D LAMMPS_FFMPEG -D LAMMPS_GZIP -D LAMMPS_JPEG -D LAMMPS_MEMALIGN=64 -D LAMMPS_OMP_COMPAT=4 -D LAMMPS_PNG -D LAMMPS_SMALLBIG -D LMP_INTEL -D LMP_INTEL_USELRT -D LMP_OPENMP -D LMP_USE_MKL_RNG -D MPICH_SKIP_MPICXX -D OMPI_SKIP_MPICXX -D _MPICC_H -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/ASPHERE -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/CLASS2 -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/DPD-BASIC -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/KSPACE -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MANYBODY -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MEAM -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MISC -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/MOLECULE -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/REPLICA -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/RIGID -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/OPENMP -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/OPT -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL -I /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/build/styles -isystem /opt/intel/oneapi/mkl/2025.1/include -isystem /opt/intel/oneapi/tbb/2022.1/include -O3 -x Host -mprefer-vector-width=512 -ffp-model=fast -qoverride-limits -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-command-line -std=c++17 -fPIC -Wno-tautological-constant-compare -Wno-unused-command-line-argument -fiopenmp -MD -MT CMakeFiles/lammps.dir/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp.o -MF CMakeFiles/lammps.dir/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp.o.d -o CMakeFiles/lammps.dir/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp.o -c /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/build/LAMMPS/src/INTEL/pair_eam_intel.cpp -I /opt/intel/oneapi/mpi/2021.15/include -fveclib=SVML same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Number of processes observed67296120126144168192216240256
Number of threads observed67296120126144168192216240256
Frequency Driverintel_pstatesame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Frequency Governorperformancesame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Huge Pagesalwayssame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Hyperthreadingonsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Number of sockets2same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Number of cores per socket128same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
MAQAO version2.21.1same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
MAQAO builde8dbe5fa2b4bcfbd78ce7e9675bfc683121e6bf6::20250219-212851same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
CommentsOV scalability run using icxsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
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