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| Total Time (s) | 79.66 | ||
| Profiled Time (s) | 78.02 | ||
| Time in analyzed loops (%) | 35.2 | ||
| Time in analyzed innermost loops (%) | 31.0 | ||
| Time in user code (%) | 53.4 | ||
| Compilation Options Score (%) | 63.8 | ||
| Perfect Flow Complexity | 1.01 | ||
| Array Access Efficiency (%) | 74.6 | ||
| GFLOPS | 799.471 | ||
| Perfect OpenMP + MPI + Pthread | 1.30 | ||
| Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.63 | ||
| No Scalar Integer | Potential Speedup | 1.06 | |
| Nb Loops to get 80% | 14 | ||
| FP Vectorised | Potential Speedup | 1.02 | |
| Nb Loops to get 80% | 9 | ||
| Fully Vectorised | Potential Speedup | 1.23 | |
| Nb Loops to get 80% | 15 | ||
| FP Arithmetic Only | Potential Speedup | 1.16 | |
| Nb Loops to get 80% | 26 | ||
| OpenMP perfectly balanced | Potential Speedup | 1.27 | |
| Nb Loops to get 80% | 8 | ||
| Source Object | Issue |
|---|---|
| ▼libgromacs.so.8 | |
| ○pairlist_simd_4xm.h | -x(target) or -ax(target) is missing. |
| ○fft5d.cpp | -x(target) or -ax(target) is missing. |
| ○simd_lennardjones_functions.h | -x(target) or -ax(target) is missing. |
| ○threaded_force_buffer.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. |
| ○kernel_outer.h | -x(target) or -ax(target) is missing. |
| ○pbc_simd.h | -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. |
| ○impl_x86_avx_256_simd_float.h | -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. |
| ○settle.cpp | -x(target) or -ax(target) is missing. |
| ○sim_util.cpp | -x(target) or -ax(target) is missing. |
| ○atomdata.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. |
| ○calcvir.cpp | -x(target) or -ax(target) is missing. |
| ○nbnxm_simd.h | -x(target) or -ax(target) is missing. |
| ○pme_grid.cpp | -x(target) or -ax(target) is missing. |
| ○array | -x(target) or -ax(target) is missing. |
| ○impl_x86_avx_256_util_float.h | -x(target) or -ax(target) is missing. |
| ○partition.cpp | -x(target) or -ax(target) is missing. |
| ○bonded.cpp | -x(target) or -ax(target) is missing. |
| ○pairlist.cpp | -x(target) or -ax(target) is missing. |
| ○iterator_interface.hpp | -x(target) or -ax(target) is missing. |
| ○grid.cpp | -x(target) or -ax(target) is missing. |
| ○simd_coulomb_functions.h | -x(target) or -ax(target) is missing. |
| ○simd_diagonal_masker.h | -x(target) or -ax(target) is missing. |
| ○domdec_constraints.cpp | -x(target) or -ax(target) is missing. |
| ○redistribute.cpp | -x(target) or -ax(target) is missing. |
| ○manage_threading.cpp | -x(target) or -ax(target) is missing. |
| ○vector.tcc | -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-icc/bin/gmx | ||||
| Timestamp | 2023-07-12 16:19:35 | Universal Timestamp | 1689171575 | ||
| Number of processes observed | 1 | Number of threads observed | 128 | ||
| Experiment Type | OpenMP; | ||||
| Machine | inti6226 | ||||
| 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 | libgromacs.so.8: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 : /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp : -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL/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_PURE_INTEL/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 -sox -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_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/products2/python3-3.10.6/Rhel_8__x86_64/system/default/install_tree/fftw/3.3.10/ffiufrpfkopdeddsz7dppjied25gxpao/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL/tng/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 -O2 -g -DNDEBUG -fPIC -mavx2 -mfma -qopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c gmx: | ||||
| Comments | GROMACS on 128 threads, 10000 steps, pure icc (compiled with icc and using the Intel OMP runtime) | ||||
| Dataset | |
| Run Command | <executable> mdrun -s ion_channel.tpr -ntmpi 1 -nsteps 10000 -pin on -deffnm icc |
| Number Processes | 1 |
| Number Nodes | 1 |
| Filter | Not Used |
| Profile Start | Not Used |
| Maximal Path Number | 4 |