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scf - 2025-07-25 17:18:19 - MAQAO 2025.1.1

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Global Metrics

Total Time (s)176.58
Max (Thread Active Time) (s)146.06
Average Active Time (s)143.18
Activity Ratio (%)81.1
Average number of active threads42.163
Affinity Stability (%)23.8
Time in analyzed loops (%)10.8
Time in analyzed innermost loops (%)9.20
Time in user code (%)36.0
Compilation Options Score (%)100
Array Access Efficiency (%)72.1
Potential Speedups
Perfect Flow Complexity1.00
Perfect OpenMP/MPI/Pthread/TBB1.74
Perfect OpenMP/MPI/Pthread/TBB + Perfect Load Distribution1.91
No Scalar IntegerPotential Speedup1.03
Nb Loops to get 80%8
FP VectorisedPotential Speedup1.02
Nb Loops to get 80%14
Fully VectorisedPotential Speedup1.10
Nb Loops to get 80%38
FP Arithmetic OnlyPotential Speedup1.05
Nb Loops to get 80%24

CQA Potential Speedups Summary

Average Active Threads Count

Loop Based Profile

Innermost Loop Based Profile

Application Categorization

Compilation Options

Source ObjectIssue
scf
pot_ao_ints.irp.F90
two_e_integrals.irp.F90
cholesky.irp.F90
integration.irp.F90
screening.irp.F90
mo_overlap.irp.F90
one_e_integration.irp.F90
fock_matrix_hf.irp.F90

Loop Path Count Profile

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If FP Arithmetic Only

Experiment Summary

Application/home/kcamus/POP/POP3/QP2/qp2/src/hartree_fock/scf
Timestamp2025-07-25 17:18:19 Universal Timestamp1753456699
Number of processes observed1 Number of threads observed52
Experiment TypeOpenMP;
Machineskylake
Model NameIntel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
Architecturex86_64 Micro ArchitectureSKYLAKE
Cache Size36608 KB Number of Cores26
OS VersionLinux 6.15.5-arch1-1 #1 SMP PREEMPT_DYNAMIC Sun, 06 Jul 2025 11:14:36 +0000
Architecture used during static analysisx86_64 Micro Architecture used during static analysisSKYLAKE
Frequency Driverintel_cpufreq Frequency Governorschedutil
Huge Pagesalways Hyperthreadingoff
Number of sockets2 Number of cores per socket26
Compilation Optionsscf: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.13.1 Build 20240703_000000 -I ao_basis/ -I ao_one_e_ints/ -I ao_two_e_ints/ -I basis/ -I bitmask/ -I electrons/ -I ezfio_files/ -I hamiltonian/ -I json/ -I mo_basis/ -I mo_guess/ -I mo_one_e_ints/ -I mpi/ -I nuclei/ -I pseudo/ -I scf_utils/ -I utils/ -I zmq/ -fpic -diag-disable=5462 -diag-disable=10448 -qopenmp -traceback -g -fno-omit-frame-pointer -xHost -O2 -ip -ftz -g -fno-omit-frame-pointer -c -o /home/kcamus/POP/POP3/QP2/qp2/src/hartree_fock/IRPF90_temp/ao_two_e_ints/two_e_integrals.irp.o

Configuration Summary

Dataset
Run Command<executable> benzene
Number Processes1
Number Nodes1
FilterNot Used
Profile StartNot Used
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