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gmx_mpi - 2023-08-08 09:21:48 - MAQAO 2.17.8

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Global Metrics

Total Time (s)374.98
Profiled Time (s)374.74
Time in analyzed loops (%)93.4
Time in analyzed innermost loops (%)85.8
Time in user code (%)95.2
Compilation Options Score (%)100
Perfect Flow Complexity1.03
Array Access Efficiency (%)Not Available
GFLOPS0.0
Perfect OpenMP + MPI + Pthread1.00
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.00
No Scalar IntegerPotential Speedup1.17
Nb Loops to get 80%14
FP VectorisedPotential Speedup1.61
Nb Loops to get 80%13
Fully VectorisedPotential Speedup1.67
Nb Loops to get 80%15
FP Arithmetic OnlyPotential Speedup1.75
Nb Loops to get 80%15

CQA Potential Speedups Summary

Loop Based Profile

Innermost Loop Based Profile

Application Categorization

Compilation Options

Source ObjectIssue
libgromacs_mpi.so.7
lincs.cpp
pbc.cpp
fft5d.cpp
kernel_prune.cpp
impl_arm_sve_util_float.h
redistribute.cpp
threaded_force_buffer.cpp
pme_gather.cpp
pme_grid.cpp
localtopology.cpp
pme_spread.cpp
pme_solve.cpp
kernel_outer.h
vec.h
manage_threading.cpp
calc_verletbuf.cpp
settle.cpp
atomdata.cpp
vcm.cpp
pairs.cpp
pairlist.cpp
sim_util.cpp
grid.cpp
md_support.cpp
update.cpp
domdec_constraints.cpp
partition.cpp
mdatoms.cpp
bonded.cpp

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

Experiment Summary

Application/home/eoseret/GROMACS/build/gcc_2/bin/gmx_mpi
Timestamp2023-08-08 09:21:48 Universal Timestamp1691486508
Number of processes observed1 Number of threads observed1
Experiment TypeMPI; OpenMP;
Machineip-172-31-47-199
Architectureaarch64 Micro ArchitectureARM_NEOVERSE_V1
OS VersionLinux 5.15.0-1039-aws #44~20.04.1-Ubuntu SMP Thu Jun 22 12:21:08 UTC 2023
Architecture used during static analysisaarch64 Micro Architecture used during static analysisARM_NEOVERSE_V1
Frequency DriverNA Frequency GovernorNA
Huge Pagesmadvise Hyperthreadingoff
Number of sockets1 Number of cores per socket64
Compilation Options
libgromacs_mpi.so.7: GNU C++17 11.1.0 -march=armv8.2-a+sve -msve-vector-bits=256 -mlittle-endian -mabi=lp64 -g -O3 -O3 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fasynchronous-unwind-tables -fstack-protector-strong -fstack-clash-protection
CommentsGNU g++ 12.2.0 (SIMD=SVE), AWS G3 (Neoverse V1), 2000 steps, single core

Configuration Summary

Dataset
Run Command<executable> mdrun -s ion_channel.tpr -nsteps 2000 -pin on -deffnm gcc
MPI Commandmpirun -n <number_processes> --bind-to core
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
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