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gmx - 2023-07-12 16:00:19 - MAQAO 2.17.5

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Global Metrics

Total Time (s)65.51
Profiled Time (s)63.68
Time in analyzed loops (%)47.8
Time in analyzed innermost loops (%)44.5
Time in user code (%)47.7
Compilation Options Score (%)62.3
Perfect Flow Complexity1.05
Array Access Efficiency (%)63.1
GFLOPS991.819
Perfect OpenMP + MPI + Pthread1.29
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.71
No Scalar IntegerPotential Speedup1.02
Nb Loops to get 80%11
FP VectorisedPotential Speedup1.08
Nb Loops to get 80%7
Fully VectorisedPotential Speedup1.24
Nb Loops to get 80%13
FP Arithmetic OnlyPotential Speedup1.20
Nb Loops to get 80%12
OpenMP perfectly balancedPotential Speedup1.34
Nb Loops to get 80%8

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

Source ObjectIssue
▼libgromacs.so.8–
○fft5d.cpp-x(target) or -ax(target) is missing.
○threaded_force_buffer.cpp-x(target) or -ax(target) is missing.
○kernel_ElecEw_VdwLJCombLB_F.cpp-x(target) or -ax(target) is missing.
○pme_gather.cpp-x(target) or -ax(target) is missing.
○calcvir.cpp-x(target) or -ax(target) is missing.
○partition.cpp-x(target) or -ax(target) is missing.
○kernel_ElecEw_VdwLJCombLB_VF.cpp-x(target) or -ax(target) is missing.
○kernel_prune.cpp-x(target) or -ax(target) is missing.
○pbc_simd.cpp-x(target) or -ax(target) is missing.
○pairs.cpp-x(target) or -ax(target) is missing.
○pairlist.cpp-x(target) or -ax(target) is missing.
○update.cpp-x(target) or -ax(target) is missing.
○md_support.cpp-x(target) or -ax(target) is missing.
○pme.cpp-x(target) or -ax(target) is missing.
○kernel_common.cpp-x(target) or -ax(target) is missing.
○mdatoms.cpp-x(target) or -ax(target) is missing.
○lincs.cpp-x(target) or -ax(target) is missing.
○pbc.cpp-x(target) or -ax(target) is missing.
○constr.cpp-x(target) or -ax(target) is missing.
○pme_grid.cpp-x(target) or -ax(target) is missing.
○localtopology.cpp-x(target) or -ax(target) is missing.
○vector.tcc-x(target) or -ax(target) is missing.
○pme_solve.cpp-x(target) or -ax(target) is missing.
○pme_spread.cpp-x(target) or -ax(target) is missing.
○fft_mkl.cpp-x(target) or -ax(target) is missing.
○bonded.cpp-x(target) or -ax(target) is missing.
○sim_util.cpp-x(target) or -ax(target) is missing.
○grid.cpp-x(target) or -ax(target) is missing.
○manage_threading.cpp-x(target) or -ax(target) is missing.
○redistribute.cpp-x(target) or -ax(target) is missing.
○domdec_constraints.cpp-x(target) or -ax(target) is missing.
○settle.cpp-x(target) or -ax(target) is missing.
○atomdata.cpp-x(target) or -ax(target) is missing.
○listed_forces.cpp-x(target) or -ax(target) is missing.
▼gmx–
○-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⏎

Cumulated Speedup If OpenMP perfetecly balanced⏎

Experiment Summary

Application/ccc/work/cont001/ocre/oserete/gromacs-2023.1-install-icx/bin/gmx
Timestamp2023-07-12 16:00:19 Universal Timestamp1689170419
Number of processes observed1 Number of threads observed128
Experiment TypeOpenMP;
Machineinti6226
Model NameAMD EPYC 7763 64-Core Processor
Architecturex86_64 Micro ArchitectureZEN_V3
Cache Size512 KB Number of Cores64
OS VersionLinux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023
Architecture used during static analysisx86_64 Micro Architecture used during static analysisZEN_V3
Frequency Driveracpi-cpufreq Frequency Governorperformance
Huge Pagesalways Hyperthreadingon
Number of sockets2 Number of cores per socket64
Compilation Options
gmx: N/A
libgromacs.so.8: clang based Intel(R) oneAPI DPC++/C++ Compiler 2023.1.0 (2023.1.0.20230320) --driver-mode=g++ --intel -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_oneapi_23dot1_noscorep/src/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_oneapi_23dot1_noscorep/api/legacy/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/analysisdata/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/applied_forces/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/commandline/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/compat/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/coordinateio/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/correlationfunctions/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gpu_utils/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/math/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/timing/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/domdec/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pbcutil/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pulling/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/topology/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/essentialdynamics/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fileio/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxana/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxlib/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxpreprocess/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/hardware/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/imd/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/linearalgebra/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdrun/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdrunutility/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdspan/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mimic/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/modularsimulator/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/onlinehelp/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/options/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/random/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/restraint/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/selection/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/statistics/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/swap/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/tables/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/taskassignment/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/tools/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/trajectory/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/trajectoryanalysis/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 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/thread_mpi/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_oneapi_23dot1_noscorep/tng/include -isystem /ccc/products/mkl-20.0.0/system/default/20.0.0/mkl/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/muparser/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/lmfit -fno-finite-math-only -O2 -g -D NDEBUG -fPIC -mavx2 -mfma -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 -Wno-unsafe-buffer-usage -Wno-cast-function-type-strict -fiopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp -fveclib=SVML -fheinous-gnu-extensions
CommentsGROMACS on 128 threads, 10000 steps, pure icx (compiled with icx and using the Intel OMP runtime)

Configuration Summary

Dataset
Run Command<executable> mdrun -s ion_channel.tpr -ntmpi 1 -nsteps 10000 -pin on -deffnm icx
Number Processes1
Number Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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