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gmx_mpi - 2023-08-09 15:54:58 - MAQAO 2.17.7

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Global Metrics

Total Time (s)56.85
Profiled Time (s)54.85
Time in analyzed loops (%)69.9
Time in analyzed innermost loops (%)53.1
Time in user code (%)71.1
Compilation Options Score (%)98.2
Perfect Flow Complexity1.01
Array Access Efficiency (%)44.8
GFLOPS795.671
Perfect OpenMP + MPI + Pthread1.17
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.35
No Scalar IntegerPotential Speedup1.10
Nb Loops to get 80%10
FP VectorisedPotential Speedup1.04
Nb Loops to get 80%8
Fully VectorisedPotential Speedup1.23
Nb Loops to get 80%23
FP Arithmetic OnlyPotential Speedup1.41
Nb Loops to get 80%22
OpenMP perfectly balancedPotential Speedup1.16
Nb Loops to get 80%9

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

Source ObjectIssue
▼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)
▼libgromacs_mpi.so.7–
○fft5d.cpp
○threaded_force_buffer.cpp
○kernel_ElecEw_VdwLJCombLB_F.cpp
○stl_vector.h
○pme_gather.cpp
○listed_forces.cpp
○partition.cpp
○kernel_ElecEw_VdwLJCombLB_VF.cpp
○kernel_prune.cpp
○pbc_simd.cpp
○settle.cpp
○pairlist.cpp
○update.cpp
○md_support.cpp
○pme.cpp
○kernel_common.cpp
○mdatoms.cpp
○lincs.cpp
○pbc.cpp
○fft.cpp
○atomdata.cpp
○localtopology.cpp
○kerneldispatch.cpp
○pme_solve.cpp
○pme_spread.cpp
○calc_verletbuf.cpp
○calcvir.cpp
○fft_mkl.cpp
○bonded.cpp
○pme_grid.cpp
○sim_util.cpp
○grid.cpp
○pairs.cpp
○vector.tcc
○domdec_constraints.cpp
○redistribute.cpp
○reversetopology.cpp
○manage_threading.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/install/icx/bin/gmx_mpi
Timestamp2023-08-09 15:54:58 Universal Timestamp1691589298
Number of processes observed1 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
gmx_mpi: N/A
libgromacs_mpi.so.7: clang based Intel(R) oneAPI DPC++/C++ Compiler 2023.0.0 (2023.0.0.20221201) --driver-mode=g++ --intel -I /home/eoseret/GROMACS/gromacs-2022.4/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/build/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/src -I /home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I /home/eoseret/GROMACS/gromacs-2022.4/build/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 -I /opt/intel/oneapi/mpi/2021.8.0/include -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/tng_io/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/build/tng/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/lmfit -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/muparser/include -fno-omit-frame-pointer -fcf-protection=none -fno-finite-math-only -O2 -g -D NDEBUG -std=c++17 -fPIC -x CORE-AVX512 -qopt-zmm-usage=high -qmkl=sequential -Wno-reserved-identifier -Wno-missing-field-initializers -Wno-pass-failed -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 -fiopenmp -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 /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp -fveclib=SVML -fheinous-gnu-extensions
CommentsGROMACS 2022.4 compiled with icx 2023.0.0 running on Skylake with 52 OMP threads, 10000 steps

Configuration Summary

Dataset/home/eoseret/GROMACS/DATA/GROMACS_TestCaseA
Run Command<executable> mdrun -s ion_channel.tpr -nsteps 10000 -deffnm icx
MPI Commandmpirun -n <number_processes> --bind-to none
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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