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cp2k.psmp - 2023-07-18 10:36:52 - MAQAO 2.17.5

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Global Metrics

Total Time (s)602.33
Profiled Time (s)552.67
Time in analyzed loops (%)88.2
Time in analyzed innermost loops (%)55.0
Time in user code (%)77.5
Compilation Options Score (%)94.0
Perfect Flow Complexity1.06
Array Access Efficiency (%)85.1
GFLOPS0.0
Perfect OpenMP + MPI + Pthread1.02
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.06
No Scalar IntegerPotential Speedup1.24
Nb Loops to get 80%13
FP VectorisedPotential Speedup1.31
Nb Loops to get 80%14
Fully VectorisedPotential Speedup2.77
Nb Loops to get 80%41
FP Arithmetic OnlyPotential Speedup1.95
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
testall.c-x(target) or -ax(target) is missing.
rs_pw_interface.F
qs_mixing_utils.F
mpir_progress_hook.c-x(target) or -ax(target) is missing.
opa_gcc_intel_32_64_ops.h-x(target) or -ax(target) is missing.
recv.c-x(target) or -ax(target) is missing.
intel_transport_send.h-x(target) or -ax(target) is missing.
grid_ref_task_list.c
grid_library.c
waitany.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.
ch4r_request.h-x(target) or -ax(target) is missing.
ch4_coll_globals_default.c-x(target) or -ax(target) is missing.
xc_derivative_set_types.F
intel_transport_recv.h-x(target) or -ax(target) is missing.
impi_shm_heap.c-x(target) or -ax(target) is missing.
send.c-x(target) or -ax(target) is missing.
ch4_coll_select_utils.c-x(target) or -ax(target) is missing.
looputil.c-x(target) or -ax(target) is missing.
shm_init.c-x(target) or -ax(target) is missing.
routine_map.F
core_ppnl.F
i_mpi_memcpy_avx2.c-x(target) or -ax(target) is missing.
timings.F
pw_poisson_methods.F
impi_malloc.c-x(target) or -ax(target) is missing.
fast.F
grid_process_vab.h
grid_prepare_pab.h
ai_oneelectron.F
autoreg_ch4_coll.h-x(target) or -ax(target) is missing.
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
mpir_request.h-x(target) or -ax(target) is missing.
xc_pbe.F
task_list_methods.F
waitall.c-x(target) or -ax(target) is missing.
callgraph.F
dbcsr_operations.F
pw_spline_utils.F
xc_rho_set_types.F
coll_tree_bin.c-x(target) or -ax(target) is missing.
grid_ref_integrate.c
realspace_grid_types.F
list_routinestat.F
grid_ref_collocate.c
intel_transport_reduce.h-x(target) or -ax(target) is missing.
qs_dispersion_pairpot.F
posix_coll_globals_default.c-x(target) or -ax(target) is missing.
ch4r_callbacks.c-x(target) or -ax(target) is missing.
grid_ref_collint.h
opsum.c-x(target) or -ax(target) is missing.
intel_transport_progress.h-x(target) or -ax(target) is missing.
ch4_shm_coll.c-x(target) or -ax(target) is missing.
list_timerenv.F
kahan_sum.F
cp_array_sort.F
ch4_progress.c-x(target) or -ax(target) is missing.
ch4r_unexp_hashtable.c-x(target) or -ax(target) is missing.
qs_neighbor_lists.F
qs_ks_utils.F
isend.c-x(target) or -ax(target) is missing.
core_ppl.F
bcast.c-x(target) or -ax(target) is missing.
i_mpi_memcpy_avx512.c-x(target) or -ax(target) is missing.
xc.F
dbcsr_block_operations.F
posix_progress.h-x(target) or -ax(target) is missing.
pw_grids.F
mpidig_am_recv.h-x(target) or -ax(target) is missing.
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 10:36:52 Universal Timestamp1689669412
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, 1-52 MPI ranks, OMP_NUM_THREADS=1, (SVP / 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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