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Global Metrics

Metricr0r1r2r3r4r5r6r7r8
Total Time (s)802.35438.60243.60150.5175.8750.3434.1917.6314.40
Profiled Time (s)801.78437.34240.56149.0974.4148.8532.5715.8012.32
Time in analyzed loops (%)91.489.188.185.577.358.754.048.942.9
Time in analyzed innermost loops (%)79.978.077.575.067.751.848.042.236.9
Time in user code (%)93.190.990.087.780.962.759.459.255.9
Compilation Options Score (%)98.798.397.696.496.095.393.386.983.0
Array Access Efficiency (%)56.256.957.157.357.357.257.258.659.2
Scalability - Gap1.001.091.211.501.512.012.732.813.45
Potential Speedups
Perfect Flow Complexity1.011.011.011.011.011.011.001.001.00
Perfect OpenMP + MPI + Pthread1.001.021.021.041.111.081.111.131.18
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.001.031.031.061.141.471.551.501.53
No Scalar IntegerPotential Speedup1.041.041.041.041.041.031.021.021.02
Nb Loops to get 80%91112121212131414
FP VectorisedPotential Speedup1.041.041.041.041.031.021.021.021.02
Nb Loops to get 80%8999109999
Fully VectorisedPotential Speedup1.211.221.211.211.181.131.111.151.13
Nb Loops to get 80%182223252523232223
Only FP ArithmeticPotential Speedup1.221.231.221.201.181.131.111.131.11
Nb Loops to get 80%162021242421212224

Scalability Speedup

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

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_mpi.so.9.0.0
pme_only.cpp
threaded_force_buffer.cpp
pme_pp.cpp
pme_gather.cpp
simd_prune_kernel.cpp
partition.cpp
settle.cpp
pairlist.cpp
update.cpp
md_support.cpp
pme.cpp
mdatoms.cpp
lincs.cpp
pbc.cpp
domdec.cpp
pme_redistribute.cpp
md.cpp
constr.cpp
domdec_specatomcomm.cpp
pme_grid.cpp
localtopology.cpp
pme_solve.cpp
pme_spread.cpp
hashtable.h
calc_verletbuf.cpp
simd_kernel.h
fft_mkl.cpp
constraintrange.cpp
inmemoryserializer.cpp
sim_util.cpp
grid.cpp
atomdata.cpp
arrayref.h
domdec_constraints.cpp
pairs.cpp
bonded.cpp
fft5d.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)
[vdso]
-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

r0r1r2r3r4r5r6r7r8
Experiment Name
Application../../install_icx/bin/gmx_mpisame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Timestamp2024-08-05 23:42:31same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Experiment TypeMPI; same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Machineins01.benchmarkcenter.megware.comsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Architecturex86_64same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Micro ArchitectureZEN_V4same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Model NameAMD EPYC 9654 96-Core Processorsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Cache Size1024 KBsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Number of Cores96same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Maximal Frequency3.707812 GHzsame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
OS VersionLinux 5.14.0-427.18.1.el9_4.x86_64 #1 SMP PREEMPT_DYNAMIC Tue May 28 06:27:02 EDT 2024same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Architecture used during static analysisx86_64same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Micro Architecture used during static analysisZEN_V4same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
Compilation Options + [vdso]: N/A
gmx_mpi: N/A
libgromacs_mpi.so.9.0.0: clang based Intel(R) oneAPI DPC++/C++ Compiler 2024.0.0 (2024.0.0.20231017) /cluster/intel/oneapi/2024.0.0/compiler/2024.0/bin/compiler/clang --driver-mode=g++ --intel -I /home/eoseret/gromacs-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_icx/src/include -I /home/eoseret/gromacs-2024.2/src -I /home/eoseret/gromacs-2024.2/api/legacy/include -I /home/eoseret/gromacs-2024.2/build_icx/api/legacy/include -I /home/eoseret/gromacs-2024.2/src/gromacs/analysisdata/include -I /home/eoseret/gromacs-2024.2/src/gromacs/applied_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/commandline/include -I /home/eoseret/gromacs-2024.2/src/gromacs/compat/include -I /home/eoseret/gromacs-2024.2/src/gromacs/coordinateio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/correlationfunctions/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fft/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gpu_utils/include -I /home/eoseret/gromacs-2024.2/src/gromacs/math/include -I /home/eoseret/gromacs-2024.2/src/gromacs/timing/include -I /home/eoseret/gromacs-2024.2/src/gromacs/utility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/domdec/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pbcutil/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pulling/include -I /home/eoseret/gromacs-2024.2/src/gromacs/topology/include -I /home/eoseret/gromacs-2024.2/src/gromacs/energyanalysis/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fileio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/essentialdynamics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/ewald/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxana/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdtypes/include -I /home/eoseret/gromacs-2024.2/src/gromacs/hardware/include -I /home/eoseret/gromacs-2024.2/src/gromacs/imd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/linearalgebra/include -I /home/eoseret/gromacs-2024.2/src/gromacs/listed_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrun/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrunutility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdspan/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mimic/include -I /home/eoseret/gromacs-2024.2/src/gromacs/modularsimulator/include -I /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/include -I /home/eoseret/gromacs-2024.2/src/gromacs/onlinehelp/include -I /home/eoseret/gromacs-2024.2/src/gromacs/options/include -I /home/eoseret/gromacs-2024.2/src/gromacs/random/include -I /home/eoseret/gromacs-2024.2/src/gromacs/restraint/include -I /home/eoseret/gromacs-2024.2/src/gromacs/selection/include -I /home/eoseret/gromacs-2024.2/src/gromacs/simd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/statistics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/swap/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tables/include -I /home/eoseret/gromacs-2024.2/src/gromacs/taskassignment/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tools/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectory/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/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-2024.2/src/external/thread_mpi/include -isystem /home/eoseret/gromacs-2024.2/src/external -isystem /home/eoseret/gromacs-2024.2/src/external/tng_io/include -isystem /home/eoseret/gromacs-2024.2/build_icx/tng/include -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -isystem /home/eoseret/gromacs-2024.2/src/external/muparser/include -isystem /home/eoseret/gromacs-2024.2/src/external/lmfit -isystem /home/eoseret/gromacs-2024.2/src/external/colvars -g -fno-omit-frame-pointer -grecord-command-line -fno-finite-math-only -O3 -D NDEBUG -std=c++17 -fPIC -march=skylake-avx512 -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-switch-default -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 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp -fveclib=SVML -fheinous-gnu-extensions --driver-mode=g++ --intel -I /home/eoseret/gromacs-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_icx/src/include -I /home/eoseret/gromacs-2024.2/src -I /home/eoseret/gromacs-2024.2/api/legacy/include -I /home/eoseret/gromacs-2024.2/build_icx/api/legacy/include -I /home/eoseret/gromacs-2024.2/src/gromacs/analysisdata/include -I /home/eoseret/gromacs-2024.2/src/gromacs/applied_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/commandline/include -I /home/eoseret/gromacs-2024.2/src/gromacs/compat/include -I /home/eoseret/gromacs-2024.2/src/gromacs/coordinateio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/correlationfunctions/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fft/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gpu_utils/include -I /home/eoseret/gromacs-2024.2/src/gromacs/math/include -I /home/eoseret/gromacs-2024.2/src/gromacs/timing/include -I /home/eoseret/gromacs-2024.2/src/gromacs/utility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/domdec/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pbcutil/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pulling/include -I /home/eoseret/gromacs-2024.2/src/gromacs/topology/include -I /home/eoseret/gromacs-2024.2/src/gromacs/energyanalysis/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fileio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/essentialdynamics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/ewald/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxana/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdtypes/include -I /home/eoseret/gromacs-2024.2/src/gromacs/hardware/include -I /home/eoseret/gromacs-2024.2/src/gromacs/imd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/linearalgebra/include -I /home/eoseret/gromacs-2024.2/src/gromacs/listed_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrun/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrunutility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdspan/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mimic/include -I /home/eoseret/gromacs-2024.2/src/gromacs/modularsimulator/include -I /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/include -I /home/eoseret/gromacs-2024.2/src/gromacs/onlinehelp/include -I /home/eoseret/gromacs-2024.2/src/gromacs/options/include -I /home/eoseret/gromacs-2024.2/src/gromacs/random/include -I /home/eoseret/gromacs-2024.2/src/gromacs/restraint/include -I /home/eoseret/gromacs-2024.2/src/gromacs/selection/include -I /home/eoseret/gromacs-2024.2/src/gromacs/simd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/statistics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/swap/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tables/include -I /home/eoseret/gromacs-2024.2/src/gromacs/taskassignment/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tools/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectory/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/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-2024.2/src/external/thread_mpi/include -isystem /home/eoseret/gromacs-2024.2/src/external -isystem /home/eoseret/gromacs-2024.2/src/external/tng_io/include -isystem /home/eoseret/gromacs-2024.2/build_icx/tng/include -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -isystem /home/eoseret/gromacs-2024.2/src/external/muparser/include -isystem /home/eoseret/gromacs-2024.2/src/external/lmfit -isystem /home/eoseret/gromacs-2024.2/src/external/colvars -g -fno-omit-frame-pointer -grecord-command-line -fno-finite-math-only -O3 -D NDEBUG -std=c++17 -fPIC -march=skylake-avx512 -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-switch-default -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 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp -fveclib=SVML -fheinous-gnu-extensions
gmx_mpi: N/A
libgromacs_mpi.so.9.0.0: clang based Intel(R) oneAPI DPC++/C++ Compiler 2024.0.0 (2024.0.0.20231017) /cluster/intel/oneapi/2024.0.0/compiler/2024.0/bin/compiler/clang --driver-mode=g++ --intel -I /home/eoseret/gromacs-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_icx/src/include -I /home/eoseret/gromacs-2024.2/src -I /home/eoseret/gromacs-2024.2/api/legacy/include -I /home/eoseret/gromacs-2024.2/build_icx/api/legacy/include -I /home/eoseret/gromacs-2024.2/src/gromacs/analysisdata/include -I /home/eoseret/gromacs-2024.2/src/gromacs/applied_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/commandline/include -I /home/eoseret/gromacs-2024.2/src/gromacs/compat/include -I /home/eoseret/gromacs-2024.2/src/gromacs/coordinateio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/correlationfunctions/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fft/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gpu_utils/include -I 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Huge Pagesalwayssame as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
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CommentsGROMACS 2024.2 compiled with AOCC 4.1 running on two 96 cores AMD Zen 4 processors, using 1 to 192 MPI ranks (no OMP) [strong scaling]. Pinning is controlled by GROMACS.same as r0same as r0same as r0same as r0same as r0same as r0same as r0same as r0
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