OV - Compare Index

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▶Compared Reports

Global Metrics

Metric		r0	r1	r2
Total Time (s)		277.60	292.55	291.71
Profiled Time (s)		276.57	291.08	290.30
Time in analyzed loops (%)		90.5	90.3	92.0
Time in analyzed innermost loops (%)		77.5	81.8	83.0
Time in user code (%)		92.6	93.2	94.0
Compilation Options Score (%)		75.0	66.2	65.8
Perfect Flow Complexity		1.02	1.01	1.01
Array Access Efficiency (%)		57.2	46.2	50.5
GFLOPS		51.828	50.978	45.129
Perfect OpenMP + MPI + Pthread		1.00	1.00	1.00
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution		1.00	1.00	1.00
No Scalar Integer	Potential Speedup	1.05	1.04	1.05
No Scalar Integer	Nb Loops to get 80%	9	10	8
FP Vectorised	Potential Speedup	1.06	1.05	1.05
FP Vectorised	Nb Loops to get 80%	10	9	8
Fully Vectorised	Potential Speedup	1.15	1.12	1.14
Fully Vectorised	Nb Loops to get 80%	21	22	21
Only FP Arithmetic	Potential Speedup	1.14	1.11	1.12
Only FP Arithmetic	Nb Loops to get 80%	18	16	17

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Loop Based Profiles

Innermost / Single Loops

Inbetween Loops

Outermost Loops

Cumulated Coverage With All Loops

Innermost Loop Based Profiles

Coverage

Count

Application Categorization

Time

Coverage

Compilation Options

Source Object	Issue
▼libgromacs_mpi.so.7–
▼pairlist_simd_4xm.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.
▼kernel_outer.h–
○	-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.
▼reversetopology.cpp–
○	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
▼listoflists.h–
○	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.
▼vcm.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.
▼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.
▼partition.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.
▼vec.h–
○	-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.
▼pme_grid.cpp–
○	-march=x86-64 is used but it should be replaced by a more architecture specific option or -march=native.

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–
▼pairlist_simd_4xm.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.
▼calcvir.cpp–
○	-x(target) or -ax(target) is missing.
▼kernel_outer.h–
○	-x(target) or -ax(target) is missing.
▼pbc_simd.h–
○	-x(target) or -ax(target) is missing.
▼kernel_prune.cpp–
○	-x(target) or -ax(target) is missing.
▼reversetopology.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.
▼kernel_common.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.
▼settle.h–
○	-x(target) or -ax(target) is missing.
▼localtopology.cpp–
○	-x(target) or -ax(target) is missing.
▼vector.tcc–
○	-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.
▼settle.cpp–
○	-x(target) or -ax(target) is missing.
▼manage_threading.cpp–
○	-x(target) or -ax(target) is missing.
▼bonded.cpp–
○	-x(target) or -ax(target) is missing.
▼redistribute.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.
▼partition.cpp–
○	-x(target) or -ax(target) is missing.
▼impl_x86_avx_256_util_float.h–
○	-x(target) or -ax(target) is missing.
▼domdec_constraints.cpp–
○	-x(target) or -ax(target) is missing.
▼simd_math.h–
○	-x(target) or -ax(target) is missing.
▼pme_grid.cpp–
○	-x(target) or -ax(target) is missing.
▼atomdata.cpp–
○	-x(target) or -ax(target) is missing.

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.
▼calcvir.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.
▼reversetopology.cpp–
○	-x(target) or -ax(target) is missing.
▼listoflists.h–
○	-x(target) or -ax(target) is missing.
▼settle.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.
▼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.
▼atomdata.cpp–
○	-x(target) or -ax(target) is missing.
▼localtopology.cpp–
○	-x(target) or -ax(target) is missing.
▼vector.tcc–
○	-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.
▼inmemoryserializer.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.
▼domdec_constraints.cpp–
○	-x(target) or -ax(target) is missing.
▼manage_threading.cpp–
○	-x(target) or -ax(target) is missing.
▼pairs.cpp–
○	-x(target) or -ax(target) is missing.
▼pme_grid.cpp–
○	-x(target) or -ax(target) is missing.

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Experiment Summaries

	r0	r1	r2
Application	/ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-gcc-ompi/bin/gmx_mpi	/ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icc-ompi/bin/gmx_mpi	/ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icx-ompi/bin/gmx_mpi
Timestamp	2023-08-08 09:43:00	2023-07-28 16:08:11	2023-08-07 14:22:23
Experiment Type	MPI;	same as r0	same as r0
Machine	inti6224	inti6202	inti6208
Architecture	x86_64	same as r0	same as r0
Micro Architecture	ZEN_V3	same as r0	same as r0
Model Name	AMD EPYC 7763 64-Core Processor	same as r0	same as r0
Cache Size	512 KB	same as r0	same as r0
Number of Cores	64	same as r0	same as r0
Maximal Frequency	2.45 GHz	same as r0	same as r0
OS Version	Linux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023	same as r0	same as r0
Architecture used during static analysis	x86_64	same as r0	same as r0
Micro Architecture used during static analysis	ZEN_V3	same as r0	same as r0
Compilation Options	libgromacs_mpi.so.7: GNU C++17 12.2.0 -mavx2 -mfma -mtune=generic -march=x86-64 -g -g -O2 -std=c++17 -fno-omit-frame-pointer -fcf-protection=none -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -fexceptions	libgromacs_mpi.so.7: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 : /ccc/work/cont001/ocre/oserete/gromacs-2022.4/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp : -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 -sox -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_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/products2/python3-3.10.6/Rhel_8__x86_64/system/default/install_tree/fftw/3.3.10/ffiufrpfkopdeddsz7dppjied25gxpao/include -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 -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 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c -fexceptions gmx_mpi:	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 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Number of processes observed	1	same as r0	same as r0
Number of threads observed	1	same as r0	same as r0
Frequency Driver	acpi-cpufreq	same as r0	same as r0
Frequency Governor	performance	same as r0	same as r0
Huge Pages	always	same as r0	same as r0
Hyperthreading	on	same as r0	same as r0
Number of sockets	2	same as r0	same as r0
Number of cores per socket	64	same as r0	same as r0
MAQAO version	2.17.7	same as r0	same as r0
MAQAO build	Build information not available	same as r0	same as r0
Comments	GROMACS compiled with gcc 12.2.0 + OpenMPI, Zen 3, OV1, 2000 steps, single core	GROMACS compiled with icc 2021.8 + OpenMPI, Zen 3, OV1, 2000 steps, single core	GROMACS compiled with icx 2023.0.0 + OpenMPI, Zen 3, OV1, 2000 steps, single core

Report Configuration

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Global Metrics

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Loop Based Profiles

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Outermost Loops

Cumulated Coverage With All Loops

Innermost Loop Based Profiles

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Application Categorization

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Low Iteration Count Profiles

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Experiment Summaries