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Global Metrics

Metricr0r1r2r3
Total Time (s)136.27216.40134.04226.95
Max (Thread Active Time) (s)122.15204.20120.23208.29
Average Active Time (s)110.41173.63109.08177.43
Activity Ratio (%)81.480.581.778.4
Average number of active threads207.431205.405208.339200.147
Affinity Stability (%)91.895.691.995.4
GFLOPS297.319191.504302.384179.720
Time in analyzed loops (%)75.352.076.650.1
Time in analyzed innermost loops (%)72.450.273.847.7
Time in user code (%)75.552.276.850.3
Compilation Options Score (%)10050.0100100
Array Access Efficiency (%)51.545.351.556.5
Potential Speedups
Perfect Flow Complexity2.291.702.351.64
Perfect OpenMP/MPI/Pthread/TBB1.342.061.302.13
Perfect OpenMP/MPI/Pthread/TBB + Perfect Load Distribution1.462.251.432.33
No Scalar IntegerPotential Speedup1.231.111.171.14
Nb Loops to get 80%2333
FP VectorisedPotential Speedup1.471.351.481.27
Nb Loops to get 80%3333
Fully VectorisedPotential Speedup2.531.792.601.72
Nb Loops to get 80%4343
Only FP ArithmeticPotential Speedup1.351.141.331.19
Nb Loops to get 80%3333

FLOPS Breakdown

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
npair_bin.cpp
fix_nve.cpp
verlet.cpp
nbin.cpp
pair.cpp
pair_eam.cpp
atom.cpp
nbin_standard.cpp
neighbor.cpp
compute_temp.cpp
atom_vec.cpp
comm_brick.cpp
domain_omp.cpp

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Average Number of Active Threads

Run 1 - orig_default

Run 2 - gcc_default

Run 3 - icx_9

Run 4 - gcc_5

Experiment Summaries

r0r1r2r3
Experiment Name
Application/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/run/oneview_runs/defaults/orig/exec/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/run/base_runs/defaults/gcc/exec/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/run/binaries/icx_9/exec/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/run/binaries/gcc_5/exec
Timestamp2025-09-16 19:02:542025-09-16 19:19:532025-09-16 22:26:252025-09-16 22:34:31
Experiment TypeMPI; same as r0same as r0same as r0
Machineisix03.benchmarkcenter.megware.comsame as r0same as r0same as r0
Architecturex86_64same as r0same as r0same as r0
Micro ArchitectureGRANITE_RAPIDSsame as r0same as r0same as r0
Model NameIntel(R) Xeon(R) 6980Psame as r0same as r0same as r0
Cache Size516096 KBsame as r0same as r0same as r0
Number of Cores128same as r0same as r0same as r0
Maximal Frequency3.9 GHzsame as r0same as r0same as r0
OS VersionLinux 5.14.0-570.39.1.el9_6.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Sep 4 05:08:52 EDT 2025same as r0same as r0same as r0
Architecture used during static analysisx86_64same as r0same as r0same as r0
Micro Architecture used during static analysisGRANITE_RAPIDSsame as r0same as r0same as r0
Compilation Options exec: clang based Intel(R) oneAPI DPC++/C++ Compiler 2024.0.0 (2024.0.0.20231017) /cluster/intel/oneapi/2024.0.0/compiler/2024.0/bin/compiler/clang --driver-mode=g++ --intel -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/third_party -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/ASPHERE -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/CLASS2 -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/DPD-BASIC -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/KSPACE -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MANYBODY -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MEAM -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MISC -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MOLECULE -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/REPLICA -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/RIGID -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/OPENMP -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/OPT -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/build/lammps/cmake/styles -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/include -D FFT_MKL -D FFT_MKL_THREADS -D LAMMPS_GZIP -D LAMMPS_MEMALIGN=64 -D LAMMPS_OMP_COMPAT=4 -D LAMMPS_PNG -D LAMMPS_SMALLBIG -D LMP_OPENMP -D MPICH_SKIP_MPICXX -D OMPI_SKIP_MPICXX -D _MPICC_H -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -O3 -x Host -mprefer-vector-width=512 -ffp-model=fast -qoverride-limits -g -fno-omit-frame-pointer -fcf-protection=none -nopie -grecord-command-line -Wno-tautological-constant-compare -Wno-unused-command-line-argument -std=c++17 -fPIC -fiopenmp -MD -MT lammps/cmake/CMakeFiles/lammps.dir/__/src/MANYBODY/pair_eam.cpp.o -MF lammps/cmake/CMakeFiles/lammps.dir/__/src/MANYBODY/pair_eam.cpp.o.d -o lammps/cmake/CMakeFiles/lammps.dir/__/src/MANYBODY/pair_eam.cpp.o -c /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MANYBODY/pair_eam.cpp -fveclib=SVML -fheinous-gnu-extensions exec: GNU C++17 14.2.0 -mprefer-vector-width=512 -mtune=generic -march=x86-64 -g -O3 -std=c++17 -ffast-math -fno-omit-frame-pointer -fcf-protection=none -fPIC -fopenmp exec: clang based Intel(R) oneAPI DPC++/C++ Compiler 2024.0.0 (2024.0.0.20231017) /cluster/intel/oneapi/2024.0.0/compiler/2024.0/bin/compiler/clang --driver-mode=g++ --intel -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/third_party -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/ASPHERE -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/CLASS2 -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/DPD-BASIC -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/KSPACE -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MANYBODY -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MEAM -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MISC -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MOLECULE -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/REPLICA -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/RIGID -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/OPENMP -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/OPT -I /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/icx_9/lammps/cmake/styles -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/include -D FFT_MKL -D FFT_MKL_THREADS -D LAMMPS_GZIP -D LAMMPS_MEMALIGN=64 -D LAMMPS_OMP_COMPAT=4 -D LAMMPS_PNG -D LAMMPS_SMALLBIG -D LMP_OPENMP -D MPICH_SKIP_MPICXX -D OMPI_SKIP_MPICXX -D _MPICC_H -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -ffp-model=fast -qoverride-limits -O2 -x GRANITERAPIDS -mprefer-vector-width=128 -g -fno-omit-frame-pointer -fcf-protection=none -nopie -grecord-command-line -fno-finite-math-only -Wno-tautological-constant-compare -Wno-unused-command-line-argument -std=c++17 -fPIC -fiopenmp -MD -MT lammps/cmake/CMakeFiles/lammps.dir/__/src/MANYBODY/pair_eam.cpp.o -MF lammps/cmake/CMakeFiles/lammps.dir/__/src/MANYBODY/pair_eam.cpp.o.d -o lammps/cmake/CMakeFiles/lammps.dir/__/src/MANYBODY/pair_eam.cpp.o -c /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-9958/intel/LAMMPS/build/LAMMPS/lammps/src/MANYBODY/pair_eam.cpp -fveclib=SVML -fheinous-gnu-extensions exec: GNU C++17 14.2.0 -march=graniterapids -g -O3 -O3 -std=c++17 -fno-tree-vectorize -fno-openmp-simd -funroll-loops -ffast-math -fno-omit-frame-pointer -fcf-protection=none -fno-finite-math-only -fPIC -fopenmp
Number of processes observed256same as r0same as r0same as r0
Number of threads observed256same as r0same as r0same as r0
Frequency Driverintel_pstatesame as r0same as r0same as r0
Frequency Governorperformancesame as r0same as r0same as r0
Huge Pagesalwayssame as r0same as r0same as r0
Hyperthreadingonsame as r0same as r0same as r0
Number of sockets2same as r0same as r0same as r0
Number of cores per socket128same as r0same as r0same as r0
MAQAO version2025.1.2same as r0same as r0same as r0
MAQAO buildd7816a4ef31d96c8cb7cb54a3ec2554ac0d7ef52::20250912-183832same as r0same as r0same as r0
Commentssame as r0same as r0same as r0
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