OV - gmx_mpi - Global

gmx_mpi - 2023-07-28 12:01:12 - MAQAO 2.17.7

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Global Metrics

Total Time (s)		284.20
Profiled Time (s)		282.15
Time in analyzed loops (%)		85.0
Time in analyzed innermost loops (%)		68.1
Time in user code (%)		87.7
Compilation Options Score (%)		75.0
Perfect Flow Complexity		1.02
Array Access Efficiency (%)		55.1
GFLOPS		32.712
Perfect OpenMP + MPI + Pthread		1.00
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution		1.00
No Scalar Integer	Potential Speedup	1.08
No Scalar Integer	Nb Loops to get 80%	12
FP Vectorised	Potential Speedup	1.08
FP Vectorised	Nb Loops to get 80%	8
Fully Vectorised	Potential Speedup	1.24
Fully Vectorised	Nb Loops to get 80%	26
FP Arithmetic Only	Potential Speedup	1.27
FP Arithmetic Only	Nb Loops to get 80%	26

CQA Potential Speedups Summary

1.00

1.05

1.10

1.15

1.20

1.25

1.30

If No Scalar Integer

If FP vectorized

If fully vectorized

If FP only

Compilation Options⏎

Source Object	Issue
▼libgromacs_mpi.so.7–
○pairlist_simd_2xmm.h	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○threaded_force_buffer.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pme_gather.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○listed_forces.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○partition.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○manage_threading.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○kernel_prune.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pairs.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pairlist.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○update.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○md_support.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○redistribute.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○mdatoms.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○lincs.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pbc.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○atomdata.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○localtopology.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○vector.tcc	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pme_solve.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pme_spread.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○calc_verletbuf.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○vec.h	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○computemultibodycutoffs.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○bonded.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○settle.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○sim_util.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○grid.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○mshift.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○arrayref.h	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○domdec_constraints.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○kernel_ElecEw_VdwLJCombLB_VF.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○kernel_outer.h	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
○pme_grid.cpp	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.

Experiment Summary

Application	/home/eoseret/GROMACS/install/gplusplus/bin/gmx_mpi
Timestamp	2023-07-28 12:01:12	Universal Timestamp	1690538472
Number of processes observed	1	Number of threads observed	1
Experiment Type	MPI; OpenMP;
Machine	skylake
Model Name	Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
Architecture	x86_64	Micro Architecture	SKYLAKE
Cache Size	36608 KB	Number of Cores	26
OS Version	Linux 6.4.1-arch2-1 #1 SMP PREEMPT_DYNAMIC Tue, 04 Jul 2023 08:39:40 +0000
Architecture used during static analysis	x86_64	Micro Architecture used during static analysis	SKYLAKE
Frequency Driver	intel_cpufreq	Frequency Governor	schedutil
Huge Pages	always	Hyperthreading	off
Number of sockets	2	Number of cores per socket	26
Compilation Options	libgromacs_mpi.so.7: GNU C++17 13.1.1 20230429 -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw -mtune=generic -march=x86-64 -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp
Comments	GROMACS 2022.4 compiled with g++ 13.1.1 running on Skylake with 1 OMP thread, 2000 steps

Configuration Summary

Dataset	/home/eoseret/GROMACS/DATA/GROMACS_TestCaseA
Run Command	<executable> mdrun -s ion_channel.tpr -nsteps 2000 -pin on -deffnm g++
MPI Command	mpirun -n <number_processes>
Number Processes	1
Number Nodes	1
Number Processes per Nodes	1
Filter	Not Used
Profile Start	Not Used
Maximal Path Number	4

Report Configuration

gmx_mpi - 2023-07-28 12:01:12 - MAQAO 2.17.7

Global Metrics

CQA Potential Speedups Summary

Loop Based Profile⏎

Innermost Loop Based Profile⏎

Application Categorization⏎

Compilation Options⏎

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

Configuration Summary