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cp2k.psmp - 2023-07-18 11:54:34 - MAQAO 2.17.5

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Global Metrics

Total Time (s)2.25 E3
Profiled Time (s)1.99 E3
Time in analyzed loops (%)89.2
Time in analyzed innermost loops (%)49.5
Time in user code (%)64.8
Compilation Options Score (%)93.3
Perfect Flow Complexity1.03
Array Access Efficiency (%)82.4
GFLOPS339.272
Perfect OpenMP + MPI + Pthread1.02
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.07
No Scalar IntegerPotential Speedup1.25
Nb Loops to get 80%11
FP VectorisedPotential Speedup1.32
Nb Loops to get 80%10
Fully VectorisedPotential Speedup2.33
Nb Loops to get 80%41
FP Arithmetic OnlyPotential Speedup1.77
Nb Loops to get 80%41

CQA Potential Speedups Summary

Loop Based Profile

Innermost Loop Based Profile

Application Categorization

Compilation Options

Source ObjectIssue
cp2k.psmp
qs_scf_methods.F
qs_mixing_utils.F
intel_transport_allreduce.h-x(target) or -ax(target) is missing.
mpir_progress_hook.c-x(target) or -ax(target) is missing.
ch4r_callbacks.c-x(target) or -ax(target) is missing.
recv.c-x(target) or -ax(target) is missing.
wait.c-x(target) or -ax(target) is missing.
dbcsr_block_operations.F
realspace_grid_types.F
grid_library.c
waitany.c-x(target) or -ax(target) is missing.
intel_transport_math.c-x(target) or -ax(target) is missing.
segment.c-x(target) or -ax(target) is missing.
intel_transport.c-x(target) or -ax(target) is missing.
intel_transport_bcast.h-x(target) or -ax(target) is missing.
xc_derivative_set_types.F
intel_transport_recv.h-x(target) or -ax(target) is missing.
xc.F
looputil.c-x(target) or -ax(target) is missing.
shm_init.c-x(target) or -ax(target) is missing.
routine_map.F
grid_ref_collint.h
i_mpi_memcpy_avx2.c-x(target) or -ax(target) is missing.
pw_poisson_methods.F
impi_malloc.c-x(target) or -ax(target) is missing.
fast.F
grid_ref_collocate.c
grid_prepare_pab.h
ai_oneelectron.F
grid_ref_prepare_pab.c
ofi_progress.c-x(target) or -ax(target) is missing.
ai_overlap.F
cp_dbcsr_operations.F
dbcsr_mm_csr.F
ch4_shm_coll_templates.h-x(target) or -ax(target) is missing.
cp_fm_basic_linalg.F
ofi_events.c-x(target) or -ax(target) is missing.
pw_methods.F
fft_tools.F
irecv.c-x(target) or -ax(target) is missing.
xc_pbe.F
i_mpi_memcpy_sse.c-x(target) or -ax(target) is missing.
dbcsr_btree.F
callgraph.F
dbcsr_operations.F
xc_rho_set_types.F
intel_transport_send.h-x(target) or -ax(target) is missing.
pw_grids.F
impi_shm_heap.c-x(target) or -ax(target) is missing.
coll_tree_bin.c-x(target) or -ax(target) is missing.
intel_transport_reduce.h-x(target) or -ax(target) is missing.
opsum.c-x(target) or -ax(target) is missing.
qs_dispersion_pairpot.F
grid_ref_integrate.c
intel_transport_progress.h-x(target) or -ax(target) is missing.
kahan_sum.F
core_ppl.F
ch4_shm_coll.c-x(target) or -ax(target) is missing.
ch4_progress.c-x(target) or -ax(target) is missing.
dbcsr_block_access.F
core_ppnl.F
isend.c-x(target) or -ax(target) is missing.
qs_ks_utils.F
cp_array_sort.F
i_mpi_memcpy_avx512.c-x(target) or -ax(target) is missing.
task_list_methods.F
grid_ref_task_list.c
posix_progress.h-x(target) or -ax(target) is missing.
pw_spline_utils.F
grid_process_vab.h
qs_gspace_mixing.F

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/scratch/eoseret/cp2k-2023.1/exe/Linux-intel-x86_64-minimal/cp2k.psmp
Timestamp2023-07-18 11:54:34 Universal Timestamp1689674074
Number of processes observed52 Number of threads observed52
Experiment TypeMPI; OpenMP;
Machineskylake
Model NameIntel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
Architecturex86_64 Micro ArchitectureSKYLAKE
Cache Size36608 KB Number of Cores26
OS VersionLinux 6.4.1-arch2-1 #1 SMP PREEMPT_DYNAMIC Tue, 04 Jul 2023 08:39:40 +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 Options
cp2k.psmp: Intel(R) C Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 -I/opt/intel/oneapi/mpi/2021.8.0/include -c -O2 -fopenmp -fp-model precise -funroll-loops -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -qopenmp-simd -traceback -xHost
CommentsECR skylake, cp2k Intel ifort/MKL/MPI 2023.0, 52 MPI ranks, OMP_NUM_THREADS=1, (TZVP / no kpoints) dataset

Configuration Summary

Dataset
Run Command<executable> -i mol22_s1.inp
MPI Commandmpirun -n <number_processes>
Number Processes52
Number Nodes1
Number Processes per Nodes52
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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