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gmx_mpi - 2023-07-27 13:59:37 - MAQAO 2.17.7

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Global Metrics

Total Time (s)276.25
Profiled Time (s)274.59
Time in analyzed loops (%)89.1
Time in analyzed innermost loops (%)75.5
Time in user code (%)94.7
Compilation Options Score (%)98.6
Perfect Flow Complexity1.01
Array Access Efficiency (%)57.3
GFLOPS34.747
Perfect OpenMP + MPI + Pthread1.00
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.00
No Scalar IntegerPotential Speedup1.08
Nb Loops to get 80%10
FP VectorisedPotential Speedup1.04
Nb Loops to get 80%11
Fully VectorisedPotential Speedup1.22
Nb Loops to get 80%21
FP Arithmetic OnlyPotential Speedup1.27
Nb Loops to get 80%24

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

Source ObjectIssue
▼libgromacs_mpi.so.7.0.0–
○fft5d.cpp
○pairlist_simd_2xmm.h
○simd_math.h
○stl_vector.h
○pme_gather.cpp
○calcvir.cpp
○kernel_outer.h
○manage_threading.cpp
○kernel_prune.cpp
○reversetopology.cpp
○vcm.cpp
○pairs.cpp
○pairlist.cpp
○update.cpp
○md_support.cpp
○redistribute.cpp
○mdatoms.cpp
○lincs.cpp
○pbc.cpp
○impl_x86_avx_512_util_float.h
○fft.cpp
○pme_grid.cpp
○localtopology.cpp
○vector.tcc
○pme_solve.cpp
○pme_spread.cpp
○pbc_simd.h
○calc_verletbuf.cpp
○kernel_common.cpp
○partition.cpp
○fft_mkl.cpp
○bonded.cpp
○inmemoryserializer.cpp
○sim_util.cpp
○grid.cpp
○mshift.cpp
○alloc_traits.h
○domdec_constraints.cpp
○atomdata.cpp
○threaded_force_buffer.cpp
○settle.cpp
▼gmx_mpi–
○-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

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/eoseret/GROMACS/build/icc/bin/gmx_mpi
Timestamp2023-07-27 13:59:37 Universal Timestamp1690459177
Number of processes observed1 Number of threads observed1
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
gmx_mpi:
libgromacs_mpi.so.7.0.0: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 -I/home/eoseret/GROMACS/gromacs-2022.4/src/include -I/home/eoseret/GROMACS/build/icc/src/include -I/home/eoseret/GROMACS/gromacs-2022.4/src -I/home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I/home/eoseret/GROMACS/build/icc/api/legacy/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/analysisdata/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/utility/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/applied_forces/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/commandline/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/compat/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/coordinateio/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/correlationfunctions/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/domdec/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/essentialdynamics/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/ewald/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fft/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fileio/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxana/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxlib/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxpreprocess/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gpu_utils/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/hardware/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/imd/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/linearalgebra/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/listed_forces/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/math/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdlib/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrun/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrunutility/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdspan/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdtypes/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mimic/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/modularsimulator/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/onlinehelp/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/options/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pbcutil/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pulling/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/random/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/restraint/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/selection/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/simd/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/statistics/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/swap/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tables/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/taskassignment/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/timing/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tools/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/topology/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectory/include -I/home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectoryanalysis/include -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /opt/intel/oneapi/mpi/2021.8.0/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem /opt/intel/oneapi/mkl/2023.0.0/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/tng_io/include -isystem /home/eoseret/GROMACS/build/icc/tng/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/lmfit -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/muparser/include -g -fno-omit-frame-pointer -O3 -march=native -qopt-zmm-usage=high -O3 -DNDEBUG -fPIC -xCORE-AVX512 -qopt-zmm-usage=high -qopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c
CommentsGROMACS 2022.4 compiled with icc 2021.8 running on Skylake with 1 OMP thread, 2000 steps

Configuration Summary

Dataset/home/eoseret/GROMACS/DATA/GROMACS_TestCaseA
Run Command<executable> mdrun -s ion_channel.tpr -nsteps 2000 -deffnm icc
MPI Commandmpirun -n <number_processes>
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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