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Total Time (s) 14.61 Profiled Time (s) 12.41 Time in analyzed loops (%) 42.7 Time in analyzed innermost loops (%) 36.8 Time in user code (%) 55.6 Compilation Options Score (%) 83.1 Array Access Efficiency (%) 59.2 Potential Speedups Perfect Flow Complexity 1.00 Perfect OpenMP + MPI + Pthread 1.18 Perfect OpenMP + MPI + Pthread + Perfect Load Distribution 1.54 No Scalar Integer Potential Speedup 1.02 Nb Loops to get 80% 16 FP Vectorised Potential Speedup 1.02 Nb Loops to get 80% 10 Fully Vectorised Potential Speedup 1.13 Nb Loops to get 80% 27 FP Arithmetic Only Potential Speedup 1.11 Nb Loops to get 80% 27
Source Object Issue ▼ libgromacs_mpi.so.9.0.0– ○ pme_only.cpp○ threaded_force_buffer.cpp○ pme_pp.cpp○ pme_gather.cpp○ listed_forces.cpp○ simd_prune_kernel.cpp○ partition.cpp○ settle.cpp○ pairlist.cpp○ update.cpp○ md_support.cpp○ pme.cpp○ mdatoms.cpp○ lincs.cpp○ domdec.cpp○ pme_redistribute.cpp○ md.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○ fft5d.cpp○ bonded.cpp○ pairs.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)
Application ../../install_icx/bin/gmx_mpi Timestamp 2024-08-05 23:38:45
Universal Timestamp 1722893925 Number of processes observed 192
Number of threads observed 192 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 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 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-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 Comments GROMACS 2024.2 compiled with icx 2024.0 running on two 96 cores AMD Zen 4 processors, using 192 MPI ranks (no OMP). Pinning is controlled by GROMACS.
Dataset Run Command <executable> mdrun -s ion_channel.tpr -nsteps 10000 -pin on -deffnm icx MPI Command mpirun -genv I_MPI_FABRICS=shm -n <number_processes> Number Processes 192 Number Nodes 1 Number Processes per Nodes 192 Filter Not Used Profile Start Not Used
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