OV - gmx_mpi - Global

gmx_mpi - 2023-07-28 09:43:52 - MAQAO 2.17.7

Help is available by moving the cursor above any symbol or by checking MAQAO website.

Global Metrics

Total Time (s)		77.05
Profiled Time (s)		73.14
Time in analyzed loops (%)		59.9
Time in analyzed innermost loops (%)		43.5
Time in user code (%)		60.7
Compilation Options Score (%)		97.9
Perfect Flow Complexity		1.01
Array Access Efficiency (%)		44.5
GFLOPS		586.647
Perfect OpenMP + MPI + Pthread		1.38
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution		1.56
No Scalar Integer	Potential Speedup	1.09
No Scalar Integer	Nb Loops to get 80%	8
FP Vectorised	Potential Speedup	1.04
FP Vectorised	Nb Loops to get 80%	8
Fully Vectorised	Potential Speedup	1.21
Fully Vectorised	Nb Loops to get 80%	22
FP Arithmetic Only	Potential Speedup	1.36
FP Arithmetic Only	Nb Loops to get 80%	21
OpenMP perfectly balanced	Potential Speedup	1.32
OpenMP perfectly balanced	Nb Loops to get 80%	9

CQA Potential Speedups Summary

1.00

1.05

1.10

1.15

1.20

1.25

1.30

1.35

1.40

1.45

If No Scalar Integer

If FP vectorized

If fully vectorized

If FP only

Source Object	Issue
▼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–
○fft5d.cpp
○threaded_force_buffer.cpp
○kernel_ElecEw_VdwLJCombLB_F.cpp
○stl_vector.h
○pme_gather.cpp
○listed_forces.cpp
○partition.cpp
○manage_threading.cpp
○kernel_prune.cpp
○reversetopology.cpp
○settle.cpp
○pairlist.cpp
○update.cpp
○md_support.cpp
○pme.cpp
○redistribute.cpp
○mdatoms.cpp
○lincs.cpp
○pbc.cpp
○fft.cpp
○pme_grid.cpp
○localtopology.cpp
○kerneldispatch.cpp
○pme_solve.cpp
○pme_spread.cpp
○calc_verletbuf.cpp
○pairs.cpp
○fft_mkl.cpp
○bonded.cpp
○calcvir.cpp
○sim_util.cpp
○grid.cpp
○atomdata.cpp
○kernel_common.cpp
○domdec_constraints.cpp
○kernel_ElecEw_VdwLJCombLB_VF.cpp
○pbc_simd.cpp
○vector.tcc

Experiment Summary

Application	/home/eoseret/GROMACS/install/icx/bin/gmx_mpi
Timestamp	2023-07-28 09:43:52	Universal Timestamp	1690530232
Number of processes observed	1	Number of threads observed	52
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: clang based Intel(R) oneAPI DPC++/C++ Compiler 2023.0.0 (2023.0.0.20221201) --driver-mode=g++ --intel -I /home/eoseret/GROMACS/gromacs-2022.4/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/build/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/src -I /home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I /home/eoseret/GROMACS/gromacs-2022.4/build/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 -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/essentialdynamics/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/ewald/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fft/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/fileio/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxana/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxlib/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gmxpreprocess/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/gpu_utils/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/hardware/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/imd/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/linearalgebra/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/listed_forces/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/math/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdlib/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrun/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdrunutility/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdspan/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mdtypes/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/mimic/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/modularsimulator/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/onlinehelp/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/options/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pbcutil/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/pulling/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/random/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/restraint/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/selection/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/simd/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/statistics/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/swap/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/tables/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/taskassignment/include -I /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/timing/include -I /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 -I /opt/intel/oneapi/mpi/2021.8.0/include -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/tng_io/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/build/tng/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/lmfit -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/muparser/include -fno-omit-frame-pointer -fcf-protection=none -fno-finite-math-only -O2 -g -D NDEBUG -std=c++17 -fPIC -x CORE-AVX512 -qopt-zmm-usage=high -qmkl=sequential -Wno-reserved-identifier -Wno-missing-field-initializers -Wno-pass-failed -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 -fiopenmp -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 /home/eoseret/GROMACS/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp -fveclib=SVML -fheinous-gnu-extensions gmx_mpi: N/A
Comments	GROMACS 2022.4 compiled with icx 2023.0.0 running on Skylake with 52 OMP threads, 10000 steps

Configuration Summary

Dataset	/home/eoseret/GROMACS/DATA/GROMACS_TestCaseA
Run Command	<executable> mdrun -s ion_channel.tpr -nsteps 10000 -deffnm icx
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 09:43:52 - 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⏎

Cumulated Speedup If OpenMP perfetecly balanced⏎

Experiment Summary

Configuration Summary