OV - gmx_mpi - Global

gmx_mpi - 2023-08-07 14:29:37 - MAQAO 2.17.7

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Global Metrics

Total Time (s)		56.88
Profiled Time (s)		55.01
Time in analyzed loops (%)		65.6
Time in analyzed innermost loops (%)		59.7
Time in user code (%)		66.0
Compilation Options Score (%)		63.8
Perfect Flow Complexity		1.02
Array Access Efficiency (%)		58.4
GFLOPS		1.16 E3
Perfect OpenMP + MPI + Pthread		1.21
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution		1.33
No Scalar Integer	Potential Speedup	1.04
No Scalar Integer	Nb Loops to get 80%	9
FP Vectorised	Potential Speedup	1.05
FP Vectorised	Nb Loops to get 80%	8
Fully Vectorised	Potential Speedup	1.23
Fully Vectorised	Nb Loops to get 80%	19
FP Arithmetic Only	Potential Speedup	1.17
FP Arithmetic Only	Nb Loops to get 80%	17
OpenMP perfectly balanced	Potential Speedup	1.19
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

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	-x(target) or -ax(target) is missing.
○threaded_force_buffer.cpp	-x(target) or -ax(target) is missing.
○kernel_ElecEw_VdwLJCombLB_F.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.
○partition.cpp	-x(target) or -ax(target) is missing.
○kernel_ElecEw_VdwLJCombLB_VF.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.
○pairlist.cpp	-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.
○fft.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.
○fft_mkl.cpp	-x(target) or -ax(target) is missing.
○bonded.cpp	-x(target) or -ax(target) is missing.
○settle.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.
○vector.tcc	-x(target) or -ax(target) is missing.
○domdec_constraints.cpp	-x(target) or -ax(target) is missing.
○manage_threading.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.

Experiment Summary

Application	/ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icx-ompi/bin/gmx_mpi
Timestamp	2023-08-07 14:29:37	Universal Timestamp	1691411377
Number of processes observed	1	Number of threads observed	52
Experiment Type	MPI; OpenMP;
Machine	inti6208
Model Name	AMD EPYC 7763 64-Core Processor
Architecture	x86_64	Micro Architecture	ZEN_V3
Cache Size	512 KB	Number of Cores	64
OS Version	Linux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023
Architecture used during static analysis	x86_64	Micro Architecture used during static analysis	ZEN_V3
Frequency Driver	acpi-cpufreq	Frequency Governor	performance
Huge Pages	always	Hyperthreading	on
Number of sockets	2	Number of cores per socket	64
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 /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 -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_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/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 -fno-finite-math-only -O2 -g -D NDEBUG -fPIC -mavx2 -mfma -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 -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp -fexceptions -fveclib=SVML -fheinous-gnu-extensions gmx_mpi: N/A
Comments	GROMACS compiled with icx 2023.0.0 + OpenMPI, Zen 3, OV1, 10000 steps, 52 cores

Configuration Summary

Dataset
Run Command	<executable> mdrun -s ion_channel.tpr -nsteps 10000 -pin on -deffnm icx
MPI Command	ccc_mprun -p milan-bxi -T 1200 -n <number_processes> -x -E --enable_perf -c 128
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 - 2023-08-07 14:29:37 - 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