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Metric r0 r1 Total Time (s) 56.31 49.18 Profiled Time (s) 54.79 47.71 Time in analyzed loops (%) 82.8 77.2 Time in analyzed innermost loops (%) 79.0 72.7 Time in user code (%) 85.4 80.7 Compilation Options Score (%) 99.9 99.8 Array Access Efficiency (%) Not Available Not Available Potential Speedups Perfect Flow Complexity 1.00 1.00 Perfect OpenMP + MPI + Pthread 1.08 1.10 Perfect OpenMP + MPI + Pthread + Perfect Load Distribution 1.17 1.23 No Scalar Integer Potential Speedup 1.03 1.04 Nb Loops to get 80% 11 11 FP Vectorised Potential Speedup 1.01 1.01 Nb Loops to get 80% 2 3 Fully Vectorised Potential Speedup 1.09 1.12 Nb Loops to get 80% 18 18 Only FP Arithmetic Potential Speedup 1.15 1.15 Nb Loops to get 80% 14 18
Source Object Issue ▼ [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) ▼ libgromacs_mpi.so.7– ▼ state.cpp– ○ ▼ threaded_force_buffer.cpp– ○ ▼ stl_vector.h– ○ ▼ pme_gather.cpp– ○ ▼ listed_forces.cpp– ○ ▼ partition.cpp– ○ ▼ wallcycle.cpp– ○ ▼ pbc_simd.cpp– ○ ▼ pairs.cpp– ○ ▼ pairlist.cpp– ○ ▼ multisim.cpp– ○ ▼ pme.cpp– ○ ▼ mdatoms.cpp– ○ ▼ lincs.cpp– ○ ▼ pme_redistribute.cpp– ○ ▼ domdec_specatomcomm.cpp– ○ ▼ gmxomp.cpp– ○ ▼ pme_grid.cpp– ○ ▼ localtopology.cpp– ○ ▼ pme_spread.cpp– ○ ▼ parallel_3dfft.cpp– ○ ▼ coupling.cpp– ○ ▼ inputrec.cpp– ○ ▼ constraintrange.cpp– ○ ▼ inmemoryserializer.cpp– ○ ▼ grid.cpp– ○ ▼ mshift.cpp– ○ ▼ arrayref.h– ○ ▼ force.cpp– ○ ▼ distribute.cpp– ○ ▼ fft5d.cpp– ○ ▼ kernel_ElecEw_VdwLJCombLB_F.cpp– ○ ▼ calcvir.cpp– ○ ▼ manage_threading.cpp– ○ ▼ kernel_prune.cpp– ○ ▼ reversetopology.cpp– ○ ▼ listoflists.h– ○ ▼ walltime_accounting.cpp– ○ ▼ settle.cpp– ○ ▼ invertmatrix.cpp– ○ ▼ update.cpp– ○ ▼ md_support.cpp– ○ ▼ kernel_common.cpp– ○ ▼ dlbtiming.cpp– ○ ▼ imd.cpp– ○ ▼ pbc.cpp– ○ ▼ std_abs.h– ○ ▼ ebin.cpp– ○ ▼ md.cpp– ○ ▼ constr.cpp– ○ ▼ atomdata.cpp– ○ ▼ nbnxm.cpp– ○ ▼ ewald.cpp– ○ ▼ pme_solve.cpp– ○ ▼ gmx_omp_nthreads.cpp– ○ ▼ vector.tcc– ○ ▼ calcmu.cpp– ○ ▼ calc_verletbuf.cpp– ○ ▼ groio.cpp– ○ ▼ fft_fftw3.cpp– ○ ▼ domdec.cpp– ○ ▼ bonded.cpp– ○ ▼ gridset.cpp– ○ ▼ sim_util.cpp– ○ ▼ trajectory_writing.cpp– ○ ▼ kerneldispatch.cpp– ○ ▼ kernel_ElecEw_VdwLJCombLB_VF.cpp– ○ ▼ domdec_constraints.cpp– ○ ▼ std_function.h– ○ ▼ redistribute.cpp– ○ ▼ vcm.cpp– ○
Source Object Issue ▼ [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) ▼ libgromacs_mpi.so.7– ▼ listed_forces.cpp– ○ ▼ ewald.cpp– ○ ▼ kernel_ElecEw_VdwLJCombLB_F.cpp– ○ ▼ coupling.cpp– ○ ▼ idef.cpp– ○ ▼ fft5d.cpp– ○ ▼ gmx_omp_nthreads.cpp– ○ ▼ lincs.cpp– ○ ▼ dlbtiming.cpp– ○ ▼ threaded_force_buffer.cpp– ○ ▼ prunekerneldispatch.cpp– ○ ▼ stl_vector.h– ○ ▼ pme_gather.cpp– ○ ▼ calcvir.cpp– ○ ▼ vcm.cpp– ○ ▼ partition.cpp– ○ ▼ unique_ptr.h– ○ ▼ manage_threading.cpp– ○ ▼ kernel_prune.cpp– ○ ▼ pbc_simd.cpp– ○ ▼ listoflists.h– ○ ▼ walltime_accounting.cpp– ○ ▼ pairs.cpp– ○ ▼ pairlist.cpp– ○ ▼ kernel_common.cpp– ○ ▼ update.cpp– ○ ▼ md_support.cpp– ○ ▼ pme.cpp– ○ ▼ gammadistribution.h– ○ ▼ redistribute.cpp– ○ ▼ mdatoms.cpp– ○ ▼ ga2la.cpp– ○ ▼ iforceprovider.cpp– ○ ▼ imd.cpp– ○ ▼ pbc.cpp– ○ ▼ kernel_ElecEw_VdwLJCombLB_VF.cpp– ○ ▼ ebin.cpp– ○ ▼ md.cpp– ○ ▼ settle.cpp– ○ ▼ constr.cpp– ○ ▼ computemultibodycutoffs.cpp– ○ ▼ grid.cpp– ○ ▼ gmxomp.cpp– ○ ▼ pme_grid.cpp– ○ ▼ localtopology.cpp– ○ ▼ kerneldispatch.cpp– ○ ▼ pme_solve.cpp– ○ ▼ pme_spread.cpp– ○ ▼ sim_util.cpp– ○ ▼ parallel_3dfft.cpp– ○ ▼ calc_verletbuf.cpp– ○ ▼ atomdata.cpp– ○ ▼ fft_fftw3.cpp– ○ ▼ inputrec.cpp– ○ ▼ bonded.cpp– ○ ▼ inmemoryserializer.cpp– ○ ▼ mtop_util.cpp– ○ ▼ trajectory_writing.cpp– ○ ▼ mshift.cpp– ○ ▼ arrayref.h– ○ ▼ domdec_constraints.cpp– ○ ▼ vector.tcc– ○ ▼ enerdata_utils.cpp– ○ ▼ reversetopology.cpp– ○
r0 r1 Experiment Name Application /home/eoseret/GROMACS/build/armclang_2/bin/gmx_mpi same as r0 Timestamp 2023-11-17 15:20:23 2023-11-16 16:51:20 Experiment Type OpenMP; same as r0 Machine ip-172-31-70-148 ip-172-31-47-199 Architecture aarch64 same as r0 Micro Architecture ARM_NEOVERSE_V1 same as r0 Model Name Cache Size Number of Cores Maximal Frequency 0 GHz same as r0 OS Version Linux 5.15.0-1039-aws #44~20.04.1-Ubuntu SMP Thu Jun 22 12:21:08 UTC 2023 Linux 5.15.0-1049-aws #54~20.04.1-Ubuntu SMP Fri Oct 6 22:07:16 UTC 2023 Architecture used during static analysis aarch64 same as r0 Micro Architecture used during static analysis ARM_NEOVERSE_V1 same as r0 Compilation Options libgromacs_mpi.so.7 : Arm C/C++/Fortran Compiler version 22.1 (build number 12) (based on LLVM 13.0.1) /opt/arm/arm-linux-compiler-22.1_Generic-AArch64_Ubuntu-20.04_aarch64-linux/llvm-bin/clang-13 --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/gromacs-2022.4/src/include -I /home/eoseret/GROMACS/build/armclang_2/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/src -I /home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I /home/eoseret/GROMACS/build/armclang_2/api/legacy/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/analysisdata/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/utility/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/applied_forces/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/commandline/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/compat/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/coordinateio/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/correlationfunctions/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/domdec/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/essentialdynamics/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/ewald/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fft/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fileio/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxana/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxlib/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxpreprocess/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gpu_utils/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/hardware/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/imd/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/linearalgebra/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/listed_forces/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/math/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdlib/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrun/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrunutility/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdspan/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdtypes/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mimic/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/modularsimulator/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/onlinehelp/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/options/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pbcutil/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pulling/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/random/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/restraint/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/selection/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/simd/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/statistics/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/swap/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tables/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/taskassignment/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/timing/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tools/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/topology/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectory/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/trajectoryanalysis/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem /opt/arm/armpl-22.1.0_AArch64_Ubuntu-20.04_arm-linux-compiler_aarch64-linux/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/tng_io/include -isystem /home/eoseret/GROMACS/build/armclang_2/tng/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/lmfit -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/muparser/include -g -grecord-command-line -fno-omit-frame-pointer -nopie -fcf-protection=none -O3 -D NDEBUG -fPIC -march=armv8.2-a+sve -msve-vector-bits=256 -pthread -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-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 -fopenmp=libomp -std=c++17 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp + [vdso]: N/A same as r0 Number of processes observed 1 same as r0 Number of threads observed 52 same as r0 Frequency Driver NA same as r0 Frequency Governor NA same as r0 Huge Pages madvise same as r0 Hyperthreading off same as r0 Number of sockets 1 same as r0 Number of cores per socket 64 same as r0 MAQAO version 2.18.0 same as r0 MAQAO build Build information not available same as r0 Comments ARM-clang 22.1 (SIMD=SVE), AWS G3 (Neoverse V1), 10000 steps, 52 cores same as r0
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