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| Total Time (s) | 23.08 | |
| Profiled Time (s) | 21.34 | |
| Time in analyzed loops (%) | 48.4 | |
| Time in analyzed innermost loops (%) | 40.9 | |
| Time in user code (%) | 55.8 | |
| Compilation Options Score (%) | 100 | |
| Array Access Efficiency (%) | 51.2 | |
|
| Potential Speedups |
| Perfect Flow Complexity | 1.02 | |
| Perfect OpenMP + MPI + Pthread | 1.10 | |
| Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.37 | |
| No Scalar Integer | Potential Speedup | 1.03 | |
| Nb Loops to get 80% | 14 | |
| FP Vectorised | Potential Speedup | 1.03 | |
| Nb Loops to get 80% | 11 | |
| Fully Vectorised | Potential Speedup | 1.15 | |
| Nb Loops to get 80% | 29 | |
| FP Arithmetic Only | Potential Speedup | 1.10 | |
| Nb Loops to get 80% | 28 | |
| Source Object | Issue |
|---|
| ▼libgromacs_mpi.so.9.0.0– | |
| ○fft5d.cpp | |
| ○lincs.cpp | |
| ○pme_pp.cpp | |
| ○domdec.cpp | |
| ○pme_redistribute.cpp | |
| ○md.cpp | |
| ○bonded.cpp | |
| ○domdec_specatomcomm.cpp | |
| ○pme_spread.cpp | |
| ○threaded_force_buffer.cpp | |
| ○update.cpp | |
| ○atomdata.cpp | |
| ○pme_gather.cpp | |
| ○calcvir.cpp | |
| ○simd_prune_kernel.cpp | |
| ○partition.cpp | |
| ○localtopology.cpp | |
| ○settle.cpp | |
| ○calc_verletbuf.cpp | |
| ○reversetopology.cpp | |
| ○simd_kernel.h | |
| ○fft_mkl.cpp | |
| ○pairs.cpp | |
| ○pairlist.cpp | |
| ○sim_util.cpp | |
| ○grid.cpp | |
| ○md_support.cpp | |
| ○pme_solve.cpp | |
| ○domdec_constraints.cpp | |
| ○pme_grid.cpp | |
| ○mdatoms.cpp | |
| ○constraintrange.cpp | |
| Application | ../../install_MPI/bin/gmx_mpi |
| Timestamp | 2024-08-02 05:23:04 |
Universal Timestamp | 1722568984 |
| Number of processes observed | 96 |
Number of threads observed | 96 |
| Experiment Type | MPI; OpenMP; |
| Machine | ins01.benchmarkcenter.megware.com |
| Model Name | AMD EPYC 9654 96-Core Processor |
| Architecture | x86_64 |
Micro Architecture | ZEN_V4 |
| Cache Size | 1024 KB |
Number of Cores | 96 |
| OS Version | Linux 5.14.0-427.18.1.el9_4.x86_64 #1 SMP PREEMPT_DYNAMIC Tue May 28 06:27:02 EDT 2024 |
| Architecture used during static analysis | x86_64 |
Micro Architecture used during static analysis | ZEN_V4 |
| Frequency Driver | acpi-cpufreq |
Frequency Governor | performance |
| Huge Pages | always |
Hyperthreading | on |
| Number of sockets | 2 |
Number of cores per socket | 96 |
| Compilation Options | libgromacs_mpi.so.9.0.0: AMD clang version 16.0.3 (CLANG: AOCC_4.1.0-Build#270 2023_07_10) /cluster/comp/aocc/4.1.0/bin/clang-16 --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-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_MPI/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_MPI/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 -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_MPI/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 -O3 -D NDEBUG -std=c++17 -fPIC -march=skylake-avx512 -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-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 -fopenmp=libomp -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-2024.2/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/include | | |
| Comments | GROMACS 2024.2 compiled with AOCC 4.1 running on one 96 cores AMD Zen 4 processors, using 96 MPI ranks (no OMP). Pinning is controlled by GROMACS. | | |
| Dataset | |
| Run Command | <executable> mdrun -s ion_channel.tpr -nsteps 10000 -pin on -deffnm aocc |
| MPI Command | mpirun -genv I_MPI_FABRICS=shm -n <number_processes> |
| Number Processes | 96 |
| Number Nodes | 1 |
| Number Processes per Nodes | 96 |
| Filter | Not Used |
| Profile Start | Not Used |
