options

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Global Metrics

Metricr0r1
Total Time (s)79.6665.51
Profiled Time (s)78.0263.68
Time in analyzed loops (%)35.247.8
Time in analyzed innermost loops (%)31.044.5
Time in user code (%)53.447.7
Compilation Options Score (%)63.862.3
Perfect Flow Complexity1.011.05
Array Access Efficiency (%)74.663.1
GFLOPS799.471991.819
Perfect OpenMP + MPI + Pthread1.301.29
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.631.71
No Scalar IntegerPotential Speedup1.061.02
Nb Loops to get 80%1411
FP VectorisedPotential Speedup1.021.08
Nb Loops to get 80%97
Fully VectorisedPotential Speedup1.231.24
Nb Loops to get 80%1513
Only FP ArithmeticPotential Speedup1.161.20
Nb Loops to get 80%2612
OpenMP perfectly balancedPotential Speedup1.271.34
Nb Loops to get 80%88

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Cumulated Speedup if OpenMP Perfectly Balanced

Loop Based Profiles

Innermost / Single Loops

Inbetween Loops

Outermost Loops

Cumulated Coverage With All Loops

Innermost Loop Based Profiles

Coverage

Count

Application Categorization

Time

Coverage

Compilation Options

Source ObjectIssue
▼libgromacs.so.8–
▼pairlist_simd_4xm.h–
○-x(target) or -ax(target) is missing.
▼fft5d.cpp–
○-x(target) or -ax(target) is missing.
▼simd_lennardjones_functions.h–
○-x(target) or -ax(target) is missing.
▼threaded_force_buffer.cpp–
○-x(target) or -ax(target) is missing.
▼pme_gather.cpp–
○-x(target) or -ax(target) is missing.
▼listed_forces.cpp–
○-x(target) or -ax(target) is missing.
▼kernel_outer.h–
○-x(target) or -ax(target) is missing.
▼pbc_simd.h–
○-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.
▼impl_x86_avx_256_simd_float.h–
○-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.
▼settle.cpp–
○-x(target) or -ax(target) is missing.
▼sim_util.cpp–
○-x(target) or -ax(target) is missing.
▼atomdata.cpp–
○-x(target) or -ax(target) is missing.
▼localtopology.cpp–
○-x(target) or -ax(target) is missing.
▼kerneldispatch.cpp–
○-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.
▼calcvir.cpp–
○-x(target) or -ax(target) is missing.
▼nbnxm_simd.h–
○-x(target) or -ax(target) is missing.
▼pme_grid.cpp–
○-x(target) or -ax(target) is missing.
▼array–
○-x(target) or -ax(target) is missing.
▼impl_x86_avx_256_util_float.h–
○-x(target) or -ax(target) is missing.
▼partition.cpp–
○-x(target) or -ax(target) is missing.
▼bonded.cpp–
○-x(target) or -ax(target) is missing.
▼pairlist.cpp–
○-x(target) or -ax(target) is missing.
▼iterator_interface.hpp–
○-x(target) or -ax(target) is missing.
▼grid.cpp–
○-x(target) or -ax(target) is missing.
▼simd_coulomb_functions.h–
○-x(target) or -ax(target) is missing.
▼simd_diagonal_masker.h–
○-x(target) or -ax(target) is missing.
▼domdec_constraints.cpp–
○-x(target) or -ax(target) is missing.
▼redistribute.cpp–
○-x(target) or -ax(target) is missing.
▼manage_threading.cpp–
○-x(target) or -ax(target) is missing.
▼vector.tcc–
○-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)

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Experiment Summaries

r0r1
Application/ccc/work/cont001/ocre/oserete/gromacs-2023.1-install-icc/bin/gmx/ccc/work/cont001/ocre/oserete/gromacs-2023.1-install-icx/bin/gmx
Timestamp2023-07-12 16:19:352023-07-12 16:00:19
Experiment TypeOpenMP; same as r0
Machineinti6226same as r0
Architecturex86_64same as r0
Micro ArchitectureZEN_V3same as r0
Model NameAMD EPYC 7763 64-Core Processorsame as r0
Cache Size512 KBsame as r0
Number of Cores64same as r0
Maximal Frequency2.45 GHzsame as r0
OS VersionLinux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023same as r0
Architecture used during static analysisx86_64same as r0
Micro Architecture used during static analysisZEN_V3same as r0
Compilation Options
libgromacs.so.8: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 : /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp : -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL/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_PURE_INTEL/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 -sox -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_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/products2/python3-3.10.6/Rhel_8__x86_64/system/default/install_tree/fftw/3.3.10/ffiufrpfkopdeddsz7dppjied25gxpao/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL/tng/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 -O2 -g -DNDEBUG -fPIC -mavx2 -mfma -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
gmx:
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
Number of processes observed1same as r0
Number of threads observed128same as r0
Frequency Driveracpi-cpufreqsame as r0
Frequency Governorperformancesame as r0
Huge Pagesalwayssame as r0
Hyperthreadingonsame as r0
Number of sockets2same as r0
Number of cores per socket64same as r0
MAQAO version2.17.5same as r0
MAQAO buildBuild information not availablesame as r0
CommentsGROMACS on 128 threads, 10000 steps, pure icc (compiled with icc and using the Intel OMP runtime)GROMACS on 128 threads, 10000 steps, pure icx (compiled with icx and using the Intel OMP runtime)
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