Help is available by moving the cursor above any 
symbol or by checking MAQAO website.
| Metric | r0 | r1 | r2 | r3 | r4 | r5 | r6 | r7 | r8 | |
|---|---|---|---|---|---|---|---|---|---|---|
| Total Time (s) | 802.35 | 438.60 | 243.60 | 150.51 | 75.87 | 50.34 | 34.19 | 17.63 | 14.40 | |
| Profiled Time (s) | 801.78 | 437.34 | 240.56 | 149.09 | 74.41 | 48.85 | 32.57 | 15.80 | 12.32 | |
| Time in analyzed loops (%) | 91.4 | 89.1 | 88.1 | 85.5 | 77.3 | 58.7 | 54.0 | 48.9 | 42.9 | |
| Time in analyzed innermost loops (%) | 79.9 | 78.0 | 77.5 | 75.0 | 67.7 | 51.8 | 48.0 | 42.2 | 36.9 | |
| Time in user code (%) | 93.1 | 90.9 | 90.0 | 87.7 | 80.9 | 62.7 | 59.4 | 59.2 | 55.9 | |
| Compilation Options Score (%) | 98.7 | 98.3 | 97.6 | 96.4 | 96.0 | 95.3 | 93.3 | 86.9 | 83.0 | |
| Array Access Efficiency (%) | 56.2 | 56.9 | 57.1 | 57.3 | 57.3 | 57.2 | 57.2 | 58.6 | 59.2 | |
| Scalability - Gap | 1.00 | 1.09 | 1.21 | 1.50 | 1.51 | 2.01 | 2.73 | 2.81 | 3.45 | |
| Potential Speedups | ||||||||||
| Perfect Flow Complexity | 1.01 | 1.01 | 1.01 | 1.01 | 1.01 | 1.01 | 1.00 | 1.00 | 1.00 | |
| Perfect OpenMP + MPI + Pthread | 1.00 | 1.02 | 1.02 | 1.04 | 1.11 | 1.08 | 1.11 | 1.13 | 1.18 | |
| Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.00 | 1.03 | 1.03 | 1.06 | 1.14 | 1.47 | 1.55 | 1.50 | 1.53 | |
| No Scalar Integer | Potential Speedup | 1.04 | 1.04 | 1.04 | 1.04 | 1.04 | 1.03 | 1.02 | 1.02 | 1.02 |
| Nb Loops to get 80% | 9 | 11 | 12 | 12 | 12 | 12 | 13 | 14 | 14 | |
| FP Vectorised | Potential Speedup | 1.04 | 1.04 | 1.04 | 1.04 | 1.03 | 1.02 | 1.02 | 1.02 | 1.02 |
| Nb Loops to get 80% | 8 | 9 | 9 | 9 | 10 | 9 | 9 | 9 | 9 | |
| Fully Vectorised | Potential Speedup | 1.21 | 1.22 | 1.21 | 1.21 | 1.18 | 1.13 | 1.11 | 1.15 | 1.13 |
| Nb Loops to get 80% | 18 | 22 | 23 | 25 | 25 | 23 | 23 | 22 | 23 | |
| Only FP Arithmetic | Potential Speedup | 1.22 | 1.23 | 1.22 | 1.20 | 1.18 | 1.13 | 1.11 | 1.13 | 1.11 |
| Nb Loops to get 80% | 16 | 20 | 21 | 24 | 24 | 21 | 21 | 22 | 24 | |
| Source Object | Issue |
|---|---|
| ▼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) |
| r0 | r1 | r2 | r3 | r4 | r5 | r6 | r7 | r8 | |
|---|---|---|---|---|---|---|---|---|---|
| Experiment Name | |||||||||
| Application | ../../install_icx/bin/gmx_mpi | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Timestamp | 2024-08-05 23:42:31 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Experiment Type | MPI; | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Machine | ins01.benchmarkcenter.megware.com | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Architecture | x86_64 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Micro Architecture | ZEN_V4 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Model Name | AMD EPYC 9654 96-Core Processor | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Cache Size | 1024 KB | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Number of Cores | 96 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Maximal Frequency | 3.707812 GHz | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| 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 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Architecture used during static analysis | x86_64 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Micro Architecture used during static analysis | ZEN_V4 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same 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 /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 | same as r1 | same as r1 | same as r1 | same as r1 | same as r1 | same as r1 | same as r1 |
| Number of processes observed | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 192 |
| Number of threads observed | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 192 |
| Frequency Driver | acpi-cpufreq | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Frequency Governor | performance | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Huge Pages | always | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Hyperthreading | on | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Number of sockets | 2 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Number of cores per socket | 96 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| MAQAO version | 2.20.7 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| MAQAO build | b5c28035168f9cf8f9fa5fd6efe26ed8c52734e3::20240731-202858 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |
| Comments | GROMACS 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 r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 | same as r0 |