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gmx_mpi - 2023-07-28 16:20:35 - MAQAO 2.17.8

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Global Metrics

Total Time (s)49.25
Profiled Time (s)45.03
Time in analyzed loops (%)87.3
Time in analyzed innermost loops (%)82.1
Time in user code (%)91.1
Compilation Options Score (%)100
Perfect Flow Complexity1.03
Array Access Efficiency (%)Not Available
GFLOPS0.0
Perfect OpenMP + MPI + Pthread1.02
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.13
No Scalar IntegerPotential Speedup1.19
Nb Loops to get 80%18
FP VectorisedPotential Speedup1.68
Nb Loops to get 80%20
Fully VectorisedPotential Speedup1.83
Nb Loops to get 80%24
FP Arithmetic OnlyPotential Speedup1.66
Nb Loops to get 80%21
OpenMP perfectly balancedPotential Speedup1.09
Nb Loops to get 80%8

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

Source ObjectIssue
▼libgromacs_mpi.so.7–
○fft5d.cpp
○threaded_force_buffer.cpp
○kernel_ElecEw_VdwLJCombLB_F.cpp
○pme_gather.cpp
○calcvir.cpp
○partition.cpp
○manage_threading.cpp
○kernel_prune.cpp
○pbc_simd.cpp
○pairs.cpp
○pairlist.cpp
○update.cpp
○md_support.cpp
○pme.cpp
○kernel_common.cpp
○mdatoms.cpp
○lincs.cpp
○pbc.cpp
○pme_grid.cpp
○localtopology.cpp
○kerneldispatch.cpp
○pme_solve.cpp
○pme_spread.cpp
○calc_verletbuf.cpp
○fft_fftw3.cpp
○bonded.cpp
○vector.tcc
○sim_util.cpp
○grid.cpp
○kernel_ElecEw_VdwLJCombLB_VF.cpp
○redistribute.cpp
○domdec_constraints.cpp
○settle.cpp
○atomdata.cpp
○listed_forces.cpp

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⏎

Cumulated Speedup If OpenMP perfetecly balanced⏎

Experiment Summary

Application/home/eoseret/GROMACS/build/armclang_2/bin/gmx_mpi
Timestamp2023-07-28 16:20:35 Universal Timestamp1690561235
Number of processes observed1 Number of threads observed52
Experiment TypeMPI; OpenMP;
Machineip-172-31-47-199
Architectureaarch64 Micro ArchitectureARM_NEOVERSE_V1
OS VersionLinux 5.15.0-1039-aws #44~20.04.1-Ubuntu SMP Thu Jun 22 12:21:08 UTC 2023
Architecture used during static analysisaarch64 Micro Architecture used during static analysisARM_NEOVERSE_V1
Frequency DriverNA Frequency GovernorNA
Huge Pagesmadvise Hyperthreadingoff
Number of sockets1 Number of cores per socket64
Compilation Options
libgromacs_mpi.so.7: Arm C/C++/Fortran Compiler version 22.1 (build number 12) (based on LLVM 13.0.1) /opt/arm/arm-linux-compiler-22.1_Generic-AArch64_Ubuntu-20.04_aarch64-linux/llvm-bin/clang-13 --driver-mode=g++ -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -I /home/eoseret/GROMACS/gromacs-2022.4/src/include -I /home/eoseret/GROMACS/build/armclang_2/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/armclang_2/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 -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem /opt/arm/armpl-22.1.0_AArch64_Ubuntu-20.04_arm-linux-compiler_aarch64-linux/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/tng_io/include -isystem /home/eoseret/GROMACS/build/armclang_2/tng/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/lmfit -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/muparser/include -g -grecord-command-line -fno-omit-frame-pointer -nopie -fcf-protection=none -O3 -D NDEBUG -fPIC -march=armv8.2-a+sve -msve-vector-bits=256 -pthread -Wno-reserved-identifier -Wno-missing-field-initializers -Weverything -Wno-c++98-compat -Wno-c++98-compat-pedantic -Wno-source-uses-openmp -Wno-c++17-extensions -Wno-documentation-unknown-command -Wno-covered-switch-default -Wno-switch-enum -Wno-extra-semi-stmt -Wno-weak-vtables -Wno-shadow -Wno-padded -Wno-reserved-id-macro -Wno-double-promotion -Wno-exit-time-destructors -Wno-global-constructors -Wno-documentation -Wno-format-nonliteral -Wno-used-but-marked-unused -Wno-float-equal -Wno-conditional-uninitialized -Wno-conversion -Wno-disabled-macro-expansion -Wno-unused-macros -fopenmp=libomp -std=c++17 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp
CommentsARM-clang 22.1 (SIMD=SVE), AWS G3 (Neoverse V1), 10000 steps, 52 cores

Configuration Summary

Dataset
Run Command<executable> mdrun -s ion_channel.tpr -nsteps 10000 -pin on -deffnm armclang
MPI Commandmpirun -n <number_processes> --bind-to core
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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