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| Total Time (s) | 58.72 | ||
| Profiled Time (s) | 56.92 | ||
| Time in analyzed loops (%) | 49.5 | ||
| Time in analyzed innermost loops (%) | 46.0 | ||
| Time in user code (%) | 49.3 | ||
| Compilation Options Score (%) | 63.1 | ||
| Perfect Flow Complexity | 1.05 | ||
| Array Access Efficiency (%) | 62.9 | ||
| GFLOPS | 1.11 E3 | ||
| Perfect OpenMP + MPI + Pthread | 1.24 | ||
| Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.65 | ||
| No Scalar Integer | Potential Speedup | 1.02 | |
| Nb Loops to get 80% | 11 | ||
| FP Vectorised | Potential Speedup | 1.08 | |
| Nb Loops to get 80% | 7 | ||
| Fully Vectorised | Potential Speedup | 1.25 | |
| Nb Loops to get 80% | 13 | ||
| FP Arithmetic Only | Potential Speedup | 1.21 | |
| Nb Loops to get 80% | 12 | ||
| Source Object | Issue |
|---|---|
| ▼libgromacs.so.8 | |
| ○fft5d.cpp | -x(target) or -ax(target) is missing. |
| ○threaded_force_buffer.cpp | -x(target) or -ax(target) is missing. |
| ○kernel_ElecEw_VdwLJCombLB_F.cpp | -x(target) or -ax(target) is missing. |
| ○pme_gather.cpp | -x(target) or -ax(target) is missing. |
| ○listed_forces.cpp | -x(target) or -ax(target) is missing. |
| ○partition.cpp | -x(target) or -ax(target) is missing. |
| ○manage_threading.cpp | -x(target) or -ax(target) is missing. |
| ○kernel_prune.cpp | -x(target) or -ax(target) is missing. |
| ○pbc_simd.cpp | -x(target) or -ax(target) is missing. |
| ○pairs.cpp | -x(target) or -ax(target) is missing. |
| ○pairlist.cpp | -x(target) or -ax(target) is missing. |
| ○update.cpp | -x(target) or -ax(target) is missing. |
| ○md_support.cpp | -x(target) or -ax(target) is missing. |
| ○pme.cpp | -x(target) or -ax(target) is missing. |
| ○kernel_common.cpp | -x(target) or -ax(target) is missing. |
| ○mdatoms.cpp | -x(target) or -ax(target) is missing. |
| ○lincs.cpp | -x(target) or -ax(target) is missing. |
| ○pbc.cpp | -x(target) or -ax(target) is missing. |
| ○constr.cpp | -x(target) or -ax(target) is missing. |
| ○pme_grid.cpp | -x(target) or -ax(target) is missing. |
| ○localtopology.cpp | -x(target) or -ax(target) is missing. |
| ○kerneldispatch.cpp | -x(target) or -ax(target) is missing. |
| ○pme_solve.cpp | -x(target) or -ax(target) is missing. |
| ○pme_spread.cpp | -x(target) or -ax(target) is missing. |
| ○fft_mkl.cpp | -x(target) or -ax(target) is missing. |
| ○bonded.cpp | -x(target) or -ax(target) is missing. |
| ○sim_util.cpp | -x(target) or -ax(target) is missing. |
| ○grid.cpp | -x(target) or -ax(target) is missing. |
| ○calcvir.cpp | -x(target) or -ax(target) is missing. |
| ○vector.tcc | -x(target) or -ax(target) is missing. |
| ○domdec_constraints.cpp | -x(target) or -ax(target) is missing. |
| ○kernel_ElecEw_VdwLJCombLB_VF.cpp | -x(target) or -ax(target) is missing. |
| ○settle.cpp | -x(target) or -ax(target) is missing. |
| ○atomdata.cpp | -x(target) or -ax(target) is missing. |
| ▼gmx | |
| ○ | -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 | /ccc/work/cont001/ocre/oserete/gromacs-2023.1-install-icx/bin/gmx | ||||
| Timestamp | 2023-07-04 14:44:49 | Universal Timestamp | 1688474689 | ||
| Number of processes observed | 1 | Number of threads observed | 128 | ||
| Experiment Type | OpenMP; | ||||
| Machine | inti6224 | ||||
| Model Name | AMD EPYC 7763 64-Core Processor | ||||
| Architecture | x86_64 | Micro Architecture | ZEN_V3 | ||
| Cache Size | 512 KB | Number of Cores | 64 | ||
| OS Version | Linux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023 | ||||
| Architecture used during static analysis | x86_64 | Micro Architecture used during static analysis | ZEN_V3 | ||
| Frequency Driver | acpi-cpufreq | Frequency Governor | performance | ||
| Huge Pages | always | Hyperthreading | on | ||
| Number of sockets | 2 | Number of cores per socket | 64 | ||
| Compilation Options | gmx: N/A libgromacs.so.8: clang based Intel(R) oneAPI DPC++/C++ Compiler 2023.1.0 (2023.1.0.20230320) --driver-mode=g++ --intel -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_oneapi_23dot1_noscorep/src/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_oneapi_23dot1_noscorep/api/legacy/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/analysisdata/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/applied_forces/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/commandline/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/compat/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/coordinateio/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/correlationfunctions/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gpu_utils/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/math/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/timing/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/domdec/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pbcutil/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pulling/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/topology/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/essentialdynamics/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fileio/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxana/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxlib/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxpreprocess/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/hardware/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/imd/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/linearalgebra/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdrun/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdrunutility/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdspan/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mimic/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/modularsimulator/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/onlinehelp/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/options/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/random/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/restraint/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/selection/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/statistics/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/swap/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/tables/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/taskassignment/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/tools/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/trajectory/include -I /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/trajectoryanalysis/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 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/thread_mpi/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_oneapi_23dot1_noscorep/tng/include -isystem /ccc/products/mkl-20.0.0/system/default/20.0.0/mkl/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/muparser/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/lmfit -fno-finite-math-only -O2 -g -D NDEBUG -fPIC -mavx2 -mfma -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-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 -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp -fveclib=SVML -fheinous-gnu-extensions | ||||
| Comments | GROMACS compiled with icx, OV1, 128 threads, run on AMD milan, 10000 steps | ||||
| Dataset | |
| Run Command | <executable> mdrun -s ion_channel.tpr -ntmpi 1 -nsteps 10000 -pin on -deffnm icx |
| Number Processes | 1 |
| Number Nodes | 1 |
| Number Processes per Nodes | 1 |
| Filter | Not Used |
| Profile Start | Not Used |
| Maximal Path Number | 4 |