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Total Time (s) 24.93 Profiled Time (s) 23.43 Time in analyzed loops (%) 57.5 Time in analyzed innermost loops (%) 49.8 Time in user code (%) 59.7 Compilation Options Score (%) 100 Array Access Efficiency (%) 49.6 Potential Speedups Perfect Flow Complexity 1.01 Perfect OpenMP + MPI + Pthread 1.17 Perfect OpenMP + MPI + Pthread + Perfect Load Distribution 1.78 No Scalar Integer Potential Speedup 1.03 Nb Loops to get 80% 13 FP Vectorised Potential Speedup 1.03 Nb Loops to get 80% 13 Fully Vectorised Potential Speedup 1.14 Nb Loops to get 80% 33 FP Arithmetic Only Potential Speedup 1.13 Nb Loops to get 80% 28
Source Object Issue ▼ libgromacs_mpi.so.9.0.0– ○ lincs.cpp○ pbc.cpp○ domdec.cpp○ pme_redistribute.cpp○ fft5d.cpp○ pme_pp.cpp○ pme_grid.cpp○ pme_solve.cpp○ threaded_force_buffer.cpp○ domdec_specatomcomm.cpp○ atomdata.cpp○ localtopology.cpp○ calcvir.cpp○ simd_prune_kernel.cpp○ partition.cpp○ pme_spread.cpp○ kernel_common.cpp○ calc_verletbuf.cpp○ settle.cpp○ simd_kernel.h○ fft_mkl.cpp○ pairs.cpp○ pairlist.cpp○ sim_util.cpp○ update.cpp○ md_support.cpp○ pme_gather.cpp○ domdec_constraints.cpp○ bonded.cpp○ mdatoms.cpp○ grid.cpp
Application ../../install_MPI/bin/gmx_mpi Timestamp 2024-08-02 05:27:03
Universal Timestamp 1722569223 Number of processes observed 24
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_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 -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 24 MPI ranks and 4 OMP threads per MPI rank. 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 24 Number Nodes 1 Number Processes per Nodes 24 Filter Not Used Profile Start Not Used
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