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Metric | r0 | r1 | r2 | |
---|---|---|---|---|
Total Time (s) | 56.58 | 58.47 | 49.25 | |
Profiled Time (s) | 54.65 | 56.44 | 45.03 | |
Time in analyzed loops (%) | 63.4 | 63.2 | 87.3 | |
Time in analyzed innermost loops (%) | 52.8 | 56.6 | 82.1 | |
Time in user code (%) | 67.2 | 64.7 | 91.1 | |
Compilation Options Score (%) | 98.3 | 64.1 | 100 | |
Perfect Flow Complexity | 1.01 | 1.01 | 1.03 | |
Array Access Efficiency (%) | 61.5 | 55.9 | Not Available | |
GFLOPS | 847.814 | 1.27 E3 | 0.0 | |
Perfect OpenMP + MPI + Pthread | 1.18 | 1.25 | 1.02 | |
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution | 1.42 | 1.37 | 1.13 | |
No Scalar Integer | Potential Speedup | 1.06 | 1.03 | 1.19 |
Nb Loops to get 80% | 13 | 10 | 18 | |
FP Vectorised | Potential Speedup | 1.03 | 1.04 | 1.68 |
Nb Loops to get 80% | 9 | 9 | 20 | |
Fully Vectorised | Potential Speedup | 1.24 | 1.26 | 1.83 |
Nb Loops to get 80% | 24 | 21 | 24 | |
Only FP Arithmetic | Potential Speedup | 1.26 | 1.15 | 1.66 |
Nb Loops to get 80% | 29 | 22 | 21 | |
OpenMP perfectly balanced | Potential Speedup | 1.16 | 1.18 | 1.09 |
Nb Loops to get 80% | 9 | 9 | 8 |
Source Object | Issue |
---|---|
▼libgromacs_mpi.so.7.0.0 | |
▼fft5d.cpp | |
○ | |
▼pairlist_simd_2xmm.h | |
○ | |
▼simd_math.h | |
○ | |
▼pme_gather.cpp | |
○ | |
▼calcvir.cpp | |
○ | |
▼kernel_outer.h | |
○ | |
▼pbc_simd.h | |
○ | |
▼kernel_prune.cpp | |
○ | |
▼pbc_simd.cpp | |
○ | |
▼pairs.cpp | |
○ | |
▼pairlist.cpp | |
○ | |
▼update.cpp | |
○ | |
▼md_support.cpp | |
○ | |
▼pme.cpp | |
○ | |
▼redistribute.cpp | |
○ | |
▼mdatoms.cpp | |
○ | |
▼lincs.cpp | |
○ | |
▼pbc.cpp | |
○ | |
▼impl_x86_avx_512_util_float.h | |
○ | |
▼fft.cpp | |
○ | |
▼constr.cpp | |
○ | |
▼atomdata.cpp | |
○ | |
▼localtopology.cpp | |
○ | |
▼vector.tcc | |
○ | |
▼pme_solve.cpp | |
○ | |
▼pme_spread.cpp | |
○ | |
▼threaded_force_buffer.cpp | |
○ | |
▼pme_grid.cpp | |
○ | |
▼calc_verletbuf.cpp | |
○ | |
▼listed_forces.cpp | |
○ | |
▼kerneldispatch.cpp | |
○ | |
▼fft_mkl.cpp | |
○ | |
▼bonded.cpp | |
○ | |
▼kernel_common.cpp | |
○ | |
▼sim_util.cpp | |
○ | |
▼grid.cpp | |
○ | |
▼manage_threading.cpp | |
○ | |
▼settle.cpp | |
○ | |
▼domdec_constraints.cpp | |
○ | |
▼alloc_traits.h | |
○ | |
▼partition.cpp | |
○ | |
▼reversetopology.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) |
r0 | r1 | r2 | |
---|---|---|---|
Application | /home/eoseret/GROMACS/build/icc/bin/gmx_mpi | /ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icc-ompi/bin/gmx_mpi | /home/eoseret/GROMACS/build/armclang_2/bin/gmx_mpi |
Timestamp | 2023-07-28 09:05:18 | 2023-07-28 15:52:11 | 2023-07-28 16:20:35 |
Experiment Type | MPI; OpenMP; | same as r0 | same as r0 |
Machine | skylake | inti6202 | ip-172-31-47-199 |
Architecture | x86_64 | same as r0 | aarch64 |
Micro Architecture | SKYLAKE | ZEN_V3 | ARM_NEOVERSE_V1 |
Model Name | Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz | AMD EPYC 7763 64-Core Processor | |
Cache Size | 36608 KB | 512 KB | |
Number of Cores | 26 | 64 | |
Maximal Frequency | 2.1 GHz | 2.45 GHz | 0 GHz |
OS Version | Linux 6.4.1-arch2-1 #1 SMP PREEMPT_DYNAMIC Tue, 04 Jul 2023 08:39:40 +0000 | Linux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023 | Linux 5.15.0-1039-aws #44~20.04.1-Ubuntu SMP Thu Jun 22 12:21:08 UTC 2023 |
Architecture used during static analysis | x86_64 | same as r0 | aarch64 |
Micro Architecture used during static analysis | SKYLAKE | ZEN_V3 | ARM_NEOVERSE_V1 |
Compilation Options | gmx_mpi: libgromacs_mpi.so.7.0.0: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 -I/home/eoseret/GROMACS/gromacs-2022.4/src/include -I/home/eoseret/GROMACS/build/icc/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/icc/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 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/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 |
Number of processes observed | 1 | same as r0 | same as r0 |
Number of threads observed | 52 | same as r0 | same as r0 |
Frequency Driver | intel_cpufreq | acpi-cpufreq | NA |
Frequency Governor | schedutil | performance | NA |
Huge Pages | always | same as r0 | madvise |
Hyperthreading | off | on | same as r0 |
Number of sockets | 2 | same as r0 | 1 |
Number of cores per socket | 26 | 64 | same as r1 |
MAQAO version | 2.17.7 | same as r0 | 2.17.8 |
MAQAO build | bf11934ec971510c7f500e010d8ca2474fd787ed::20230726-123240 | Build information not available | same as r1 |
Comments | GROMACS 2022.4 compiled with icc 2021.8 running on Skylake with 52 OMP threads, 10000 steps | GROMACS compiled with icc 2021.8 + OpenMPI, Zen 3, OV1, 10000 steps, 52 cores | ARM-clang 22.1 (SIMD=SVE), AWS G3 (Neoverse V1), 10000 steps, 52 cores |