options

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

Global Metrics

Metricr0r1r2
Total Time (s)56.5858.4749.25
Profiled Time (s)54.6556.4445.03
Time in analyzed loops (%)63.463.287.3
Time in analyzed innermost loops (%)52.856.682.1
Time in user code (%)67.264.791.1
Compilation Options Score (%)98.364.1100
Perfect Flow Complexity1.011.011.03
Array Access Efficiency (%)61.555.9Not Available
GFLOPS847.8141.27 E30.0
Perfect OpenMP + MPI + Pthread1.181.251.02
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.421.371.13
No Scalar IntegerPotential Speedup1.061.031.19
Nb Loops to get 80%131018
FP VectorisedPotential Speedup1.031.041.68
Nb Loops to get 80%9920
Fully VectorisedPotential Speedup1.241.261.83
Nb Loops to get 80%242124
Only FP ArithmeticPotential Speedup1.261.151.66
Nb Loops to get 80%292221
OpenMP perfectly balancedPotential Speedup1.161.181.09
Nb Loops to get 80%998

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Cumulated Speedup if OpenMP Perfectly Balanced

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 ObjectIssue
libgromacs_mpi.so.7.0.0
fft5d.cpp
pairlist_simd_2xmm.h
simd_math.h
pme_gather.cpp
calcvir.cpp
kernel_outer.h
pbc_simd.h
kernel_prune.cpp
pbc_simd.cpp
pairs.cpp
pairlist.cpp
update.cpp
md_support.cpp
pme.cpp
redistribute.cpp
mdatoms.cpp
lincs.cpp
pbc.cpp
impl_x86_avx_512_util_float.h
fft.cpp
constr.cpp
atomdata.cpp
localtopology.cpp
vector.tcc
pme_solve.cpp
pme_spread.cpp
threaded_force_buffer.cpp
pme_grid.cpp
calc_verletbuf.cpp
listed_forces.cpp
kerneldispatch.cpp
fft_mkl.cpp
bonded.cpp
kernel_common.cpp
sim_util.cpp
grid.cpp
manage_threading.cpp
settle.cpp
domdec_constraints.cpp
alloc_traits.h
partition.cpp
reversetopology.cpp
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)

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Experiment Summaries

r0r1r2
Application/home/eoseret/GROMACS/build/icc/bin/gmx_mpi/ccc/work/cont001/ocre/oserete/gromacs-2022.4-install-icc-ompi/bin/gmx_mpi/home/eoseret/GROMACS/build/armclang_2/bin/gmx_mpi
Timestamp2023-07-28 09:05:182023-07-28 15:52:112023-07-28 16:20:35
Experiment TypeMPI; OpenMP; same as r0same as r0
Machineskylakeinti6202ip-172-31-47-199
Architecturex86_64same as r0aarch64
Micro ArchitectureSKYLAKEZEN_V3ARM_NEOVERSE_V1
Model NameIntel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHzAMD EPYC 7763 64-Core Processor
Cache Size36608 KB512 KB
Number of Cores2664
Maximal Frequency2.1 GHz2.45 GHz0 GHz
OS VersionLinux 6.4.1-arch2-1 #1 SMP PREEMPT_DYNAMIC Tue, 04 Jul 2023 08:39:40 +0000Linux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023Linux 5.15.0-1039-aws #44~20.04.1-Ubuntu SMP Thu Jun 22 12:21:08 UTC 2023
Architecture used during static analysisx86_64same as r0aarch64
Micro Architecture used during static analysisSKYLAKEZEN_V3ARM_NEOVERSE_V1
Compilation Options
gmx_mpi:
libgromacs_mpi.so.7.0.0: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.8.0 Build 20221119_000000 -I/home/eoseret/GROMACS/gromacs-2022.4/src/include -I/home/eoseret/GROMACS/build/icc/src/include -I/home/eoseret/GROMACS/gromacs-2022.4/src -I/home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I/home/eoseret/GROMACS/build/icc/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 -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/thread_mpi/include -isystem /opt/intel/oneapi/mpi/2021.8.0/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external -isystem /opt/intel/oneapi/mkl/2023.0.0/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/tng_io/include -isystem /home/eoseret/GROMACS/build/icc/tng/include -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/lmfit -isystem /home/eoseret/GROMACS/gromacs-2022.4/src/external/muparser/include -g -fno-omit-frame-pointer -O3 -march=native -qopt-zmm-usage=high -O3 -DNDEBUG -fPIC -xCORE-AVX512 -qopt-zmm-usage=high -qopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c

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 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-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 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gmx_mpi:

libgromacs_mpi.so.7: Arm C/C++/Fortran Compiler version 22.1 (build number 12) (based on LLVM 13.0.1) /opt/arm/arm-linux-compiler-22.1_Generic-AArch64_Ubuntu-20.04_aarch64-linux/llvm-bin/clang-13 --driver-mode=g++ -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -I /home/eoseret/GROMACS/gromacs-2022.4/src/include -I /home/eoseret/GROMACS/build/armclang_2/src/include -I /home/eoseret/GROMACS/gromacs-2022.4/src -I /home/eoseret/GROMACS/gromacs-2022.4/api/legacy/include -I /home/eoseret/GROMACS/build/armclang_2/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 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Number of processes observed1same as r0same as r0
Number of threads observed52same as r0same as r0
Frequency Driverintel_cpufreqacpi-cpufreqNA
Frequency GovernorschedutilperformanceNA
Huge Pagesalwayssame as r0madvise
Hyperthreadingoffonsame as r0
Number of sockets2same as r01
Number of cores per socket2664same as r1
MAQAO version2.17.7same as r02.17.8
MAQAO buildbf11934ec971510c7f500e010d8ca2474fd787ed::20230726-123240Build information not availablesame as r1
CommentsGROMACS 2022.4 compiled with icc 2021.8 running on Skylake with 52 OMP threads, 10000 stepsGROMACS compiled with icc 2021.8 + OpenMPI, Zen 3, OV1, 10000 steps, 52 coresARM-clang 22.1 (SIMD=SVE), AWS G3 (Neoverse V1), 10000 steps, 52 cores
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