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cp2k.psmp - 2023-07-12 10:37:23 - MAQAO 2.17.5

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Global Metrics

Total Time (s)2.24 E3
Profiled Time (s)1.97 E3
Time in analyzed loops (%)89.1
Time in analyzed innermost loops (%)49.5
Time in user code (%)64.7
Compilation Options Score (%)93.5
Perfect Flow Complexity1.09
Array Access Efficiency (%)76.0
GFLOPS339.523
Perfect OpenMP + MPI + Pthread1.02
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.07
No Scalar IntegerPotential Speedup1.16
Nb Loops to get 80%10
FP VectorisedPotential Speedup1.29
Nb Loops to get 80%12
Fully VectorisedPotential Speedup2.87
Nb Loops to get 80%41
FP Arithmetic OnlyPotential Speedup1.59
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
ialltoall_intra_sched_permuted_sendrecv.c-x(target) or -ax(target) is missing.
dbcsr_api.F
dbcsr_list_routinestat.F
ai_contraction.F
sendrecvf.c-x(target) or -ax(target) is missing.
alltoallv_allcomm_auto.c-x(target) or -ax(target) is missing.
mpidu_sched.c-x(target) or -ax(target) is missing.
printbuf.c-x(target) or -ax(target) is missing.
aux_basis_set.F
dbcsr_list_routinereport.F
posix_eager_impl.c-x(target) or -ax(target) is missing.
probe.c-x(target) or -ax(target) is missing.
cp_fm_diag_utils.F
molecule_types.F
xc_derivative_set_types.F
contextid.c-x(target) or -ax(target) is missing.
ai_coulomb_test.F
lri_environment_methods.F
i_mpi_memcpy_sse.h-x(target) or -ax(target) is missing.
semi_empirical_expns3_types.F
xc_ke_gga.F
pmi2_virtualization.c-x(target) or -ax(target) is missing.
pmi_virtualization.c-x(target) or -ax(target) is missing.
mpir_pmi.c-x(target) or -ax(target) is missing.
iallreduce_intra_sched_reduce_scatter_allgather.c-x(target) or -ax(target) is missing.
atom_fit.F
basis_set_types.F
xc_xwpbe.F
atom_utils.F
cp_dbcsr_operations.F
alltoallv_inter_pairwise_exchange.c-x(target) or -ax(target) is missing.
ai_onecenter.F
force_field_kind_types.F
neighbor_alltoallw_allcomm_auto.c-x(target) or -ax(target) is missing.
fft_tools.F
iallreduce_intra_sched_ring.c-x(target) or -ax(target) is missing.
grid_context_cpu.c
grid_api.F
task_list_methods.F
cp_array_utils.F
dbcsr_acc_device.F
json_util.c-x(target) or -ax(target) is missing.
dbm_mpi.c
autoreg_coll_tree_json.h-x(target) or -ax(target) is missing.
qs_linres_current_utils.F
hcoll_init.c-x(target) or -ax(target) is missing.
dbcsr_ptr_util.F
ai_contraction_sphi.F
cp_blacs_env.F
external_potential_types.F
hcoll_rte.c-x(target) or -ax(target) is missing.
ialltoallv_intra_sched_blocked.c-x(target) or -ax(target) is missing.
ialltoall_intra_sched_inplace.c-x(target) or -ax(target) is missing.
dbcsr_acc_hostmem.F
setbot.c-x(target) or -ax(target) is missing.
alltoall_intra_brucks.c-x(target) or -ax(target) is missing.
cp_linked_list_input.F
dbcsr_acc_stream.F
force_env_types.F
shm_hooks.c-x(target) or -ax(target) is missing.
ialltoall_intra_sched_brucks.c-x(target) or -ax(target) is missing.
qs_ks_utils.F
pm_recognition.c-x(target) or -ax(target) is missing.
dbcsr_mpiwrap.F
xc_util.F
pmi1_virtualization.c-x(target) or -ax(target) is missing.
impi_bitmap_sse.c-x(target) or -ax(target) is missing.
i_mpi_memcpy_avx512.c-x(target) or -ax(target) is missing.
pw_methods.F
json_object.c-x(target) or -ax(target) is missing.
ialltoall_intra_sched_pairwise.c-x(target) or -ax(target) is missing.
dbcsr_data_methods_low.F
dbcsr_list_timerenv.F
ch4i_workq.h-x(target) or -ax(target) is missing.

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
Timestamp2023-07-12 10:37:23 Universal Timestamp1689151043
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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