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gmx_mpi - 2023-07-28 15:52:11 - MAQAO 2.17.7

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Global Metrics

Total Time (s)58.47
Profiled Time (s)56.44
Time in analyzed loops (%)63.2
Time in analyzed innermost loops (%)56.6
Time in user code (%)64.7
Compilation Options Score (%)64.1
Perfect Flow Complexity1.01
Array Access Efficiency (%)55.9
GFLOPS1.27 E3
Perfect OpenMP + MPI + Pthread1.25
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.37
No Scalar IntegerPotential Speedup1.03
Nb Loops to get 80%10
FP VectorisedPotential Speedup1.04
Nb Loops to get 80%9
Fully VectorisedPotential Speedup1.26
Nb Loops to get 80%21
FP Arithmetic OnlyPotential Speedup1.15
Nb Loops to get 80%22
OpenMP perfectly balancedPotential Speedup1.18
Nb Loops to get 80%9

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

Source ObjectIssue
▼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)
▼libgromacs_mpi.so.7–
○pairlist_simd_4xm.h-x(target) or -ax(target) is missing.
○fft5d.cpp-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.
○calcvir.cpp-x(target) or -ax(target) is missing.
○kernel_outer.h-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.
○reversetopology.cpp-x(target) or -ax(target) is missing.
○pairs.cpp-x(target) or -ax(target) is missing.
○impl_x86_avx_256_util_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.
○redistribute.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.
○calc_verletbuf.cpp-x(target) or -ax(target) is missing.
○pbc_simd.h-x(target) or -ax(target) is missing.
○vector.tcc-x(target) or -ax(target) is missing.
○settle.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.
○sim_util.cpp-x(target) or -ax(target) is missing.
○grid.cpp-x(target) or -ax(target) is missing.
○kernel_common.cpp-x(target) or -ax(target) is missing.
○simd_math.h-x(target) or -ax(target) is missing.
○domdec_constraints.cpp-x(target) or -ax(target) is missing.
○partition.cpp-x(target) or -ax(target) is missing.
○listed_forces.cpp-x(target) or -ax(target) is missing.
○atomdata.cpp-x(target) or -ax(target) is missing.

Loop Path Count Profile⏎

Cumulated Speedup If No Scalar Integer⏎

Cumulated Speedup If FP Vectorized⏎

Cumulated Speedup If Fully Vectorized⏎

Cumulated Speedup If FP Arithmetic Only⏎

Cumulated Speedup If OpenMP perfetecly balanced⏎

Experiment Summary

Application/ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icc-ompi/bin/gmx_mpi
Timestamp2023-07-28 15:52:11 Universal Timestamp1690552331
Number of processes observed1 Number of threads observed52
Experiment TypeMPI; OpenMP;
Machineinti6202
Model NameAMD EPYC 7763 64-Core Processor
Architecturex86_64 Micro ArchitectureZEN_V3
Cache Size512 KB Number of Cores64
OS VersionLinux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023
Architecture used during static analysisx86_64 Micro Architecture used during static analysisZEN_V3
Frequency Driveracpi-cpufreq Frequency Governorperformance
Huge Pagesalways Hyperthreadingon
Number of sockets2 Number of cores per socket64
Compilation Options
libgromacs_mpi.so.7: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 : /ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp : -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/build/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/api/legacy/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/build/api/legacy/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/analysisdata/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/utility/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/applied_forces/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/commandline/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/compat/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/coordinateio/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/correlationfunctions/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/domdec/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/essentialdynamics/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/ewald/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/fft/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/fileio/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/gmxana/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/gmxlib/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/gmxpreprocess/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/gpu_utils/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/hardware/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/imd/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/linearalgebra/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/listed_forces/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/math/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/mdlib/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/mdrun/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/mdrunutility/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/mdspan/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/mdtypes/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/mimic/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/modularsimulator/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/nbnxm/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/onlinehelp/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/options/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/pbcutil/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/pulling/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/random/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/restraint/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/selection/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/simd/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/statistics/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/swap/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/tables/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/taskassignment/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/timing/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/tools/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/topology/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/trajectory/include -I/ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/trajectoryanalysis/include -I/ccc/products2/ccc_users_env/production/Rhel_8__x86_64/applink/openmpi-4.1.4.5/intel--20.0.0/test_bxics-2.6/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-2022.4/src/external/thread_mpi/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2022.4/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-2022.4/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2022.4/build/tng/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/external/lmfit -isystem /ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/external/muparser/include -g -fno-omit-frame-pointer -fcf-protection=none -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 -fexceptions
gmx_mpi:
CommentsGROMACS compiled with icc 2021.8 + OpenMPI, Zen 3, OV1, 10000 steps, 52 cores

Configuration Summary

Dataset
Run Command<executable> mdrun -s ion_channel.tpr -nsteps 10000 -pin on -deffnm icc
MPI Commandccc_mprun -p milan-bxi -T 1200 -n <number_processes> -x -E --enable_perf -c <OMP_NUM_THREADS>
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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