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gmx_mpi - 2023-05-13 10:05:49 - MAQAO 2.17.2

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Global Metrics

Total Time (s)89.22
Profiled Time (s)87.12
Time in analyzed loops (%)27.4
Time in analyzed innermost loops (%)23.8
Time in user code (%)63.5
Compilation Options Score (%)63.5
Perfect Flow Complexity1.00
Array Access Efficiency (%)69.6
Perfect OpenMP + MPI + Pthread1.00
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.02
No Scalar IntegerPotential Speedup1.05
Nb Loops to get 80%15
FP VectorisedPotential Speedup1.03
Nb Loops to get 80%8
Fully VectorisedPotential Speedup1.17
Nb Loops to get 80%14
FP Arithmetic OnlyPotential Speedup1.16
Nb Loops to get 80%26
OpenMP perfectly balancedPotential Speedup1.84
Nb Loops to get 80%13

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

Source ObjectIssue
▼libgromacs_mpi.so.8.0.0–
○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.
○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.
○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.
○kernel_common.cpp-x(target) or -ax(target) is missing.
○array-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.
○fft.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.
○simd_diagonal_masker.h-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.
○impl_x86_avx_256_simd_float.h-x(target) or -ax(target) is missing.
○nbnxm_simd.h-x(target) or -ax(target) is missing.
○pairlist.cpp-x(target) or -ax(target) is missing.
○alloc_traits.h-x(target) or -ax(target) is missing.
○mdatoms.cpp-x(target) or -ax(target) is missing.
○vector.tcc-x(target) or -ax(target) is missing.
○bonded.cpp-x(target) or -ax(target) is missing.
○pbc_simd.h-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.
○sim_util.cpp-x(target) or -ax(target) is missing.
○simd_coulomb_functions.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.
○calcvir.cpp-x(target) or -ax(target) is missing.
○atomdata.cpp-x(target) or -ax(target) is missing.
▼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)

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-2023.1-install-ZTKfix-icc/bin/gmx_mpi
Timestamp2023-05-13 10:05:49 Universal Timestamp1683965149
Number of processes observed1 Number of threads observed128
Experiment TypeMPI; OpenMP;
Machineinti6000
Model NameAMD EPYC 7H12 64-Core Processor
Architecturex86_64 Micro ArchitectureZEN_V2
Cache Size512 KB Number of Cores64
OS VersionLinux 4.18.0-305.62.1.el8_4.x86_64 #1 SMP Thu Aug 11 12:07:27 EDT 2022
Architecture used during static analysisx86_64 Micro Architecture used during static analysisZEN_V2
Frequency Driveracpi-cpufreq Frequency Governorperformance
Huge Pagesmadvise
Compilation Options
libgromacs_mpi.so.8.0.0: 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/mpc_install_OMPT_fix/include/mpcframework/ -I/ccc/work/cont001/ocre/oserete/mpc_install_OMPT_fix/include -I/ccc/work/cont001/ocre/oserete/mpc_install_OMPT_fix/include -I/usr/include/libxml2 -I/usr/include -I/ccc/work/cont001/ocre/oserete/mpc_install_OMPT_fix/include -I/ccc/work/cont001/ocre/oserete/mpc_install_OMPT_fix/include/mpcalloc/ -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD/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/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 -DMPC_THREAD_ENABLED -DMPC_OPENMP_ENABLED -DMPC_LOWCOMM_ENABLED -DMPC_MPI_ENABLED -DMPC_MPIIO_ENABLED -DMPC_FORTRAN_ENABLED -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/work/cont001/ocre/oserete/gromacs-2023.1/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD/tng/include -isystem /ccc/products/mkl-22.3.0/system/default/22.3.0/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 -c -include mpc.h -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o
gmx_mpi:

Configuration Summary

Dataset
Run Command<executable> mdrun -s ion_channel.tpr -nsteps 10000 -deffnm gcc
MPI Commandmpcrun --opt='-p rome' -c=128 -n=1
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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