options

gmx_mpi - 2023-08-09 15:54:58 - MAQAO 2.17.7

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

Global Metrics

Total Time (s)56.85
Profiled Time (s)54.85
Time in analyzed loops (%)69.9
Time in analyzed innermost loops (%)53.1
Time in user code (%)71.1
Compilation Options Score (%)98.2
Perfect Flow Complexity1.01
Array Access Efficiency (%)44.8
GFLOPS795.671
Perfect OpenMP + MPI + Pthread1.17
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.35
No Scalar IntegerPotential Speedup1.10
Nb Loops to get 80%10
FP VectorisedPotential Speedup1.04
Nb Loops to get 80%8
Fully VectorisedPotential Speedup1.23
Nb Loops to get 80%23
FP Arithmetic OnlyPotential Speedup1.41
Nb Loops to get 80%22
OpenMP perfectly balancedPotential Speedup1.16
Nb Loops to get 80%9

CQA Potential Speedups Summary

Loop Based Profile

Innermost Loop Based Profile

Application Categorization

Compilation Options

Source ObjectIssue
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
kernel_ElecEw_VdwLJCombLB_VF.cpp
kernel_prune.cpp
pbc_simd.cpp
settle.cpp
pairlist.cpp
update.cpp
md_support.cpp
pme.cpp
kernel_common.cpp
mdatoms.cpp
lincs.cpp
pbc.cpp
fft.cpp
atomdata.cpp
localtopology.cpp
kerneldispatch.cpp
pme_solve.cpp
pme_spread.cpp
calc_verletbuf.cpp
calcvir.cpp
fft_mkl.cpp
bonded.cpp
pme_grid.cpp
sim_util.cpp
grid.cpp
pairs.cpp
vector.tcc
domdec_constraints.cpp
redistribute.cpp
reversetopology.cpp
manage_threading.cpp

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

Application/home/eoseret/GROMACS/install/icx/bin/gmx_mpi
Timestamp2023-08-09 15:54:58 Universal Timestamp1691589298
Number of processes observed1 Number of threads observed52
Experiment TypeMPI; OpenMP;
Machineskylake
Model NameIntel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
Architecturex86_64 Micro ArchitectureSKYLAKE
Cache Size36608 KB Number of Cores26
OS VersionLinux 6.4.1-arch2-1 #1 SMP PREEMPT_DYNAMIC Tue, 04 Jul 2023 08:39:40 +0000
Architecture used during static analysisx86_64 Micro Architecture used during static analysisSKYLAKE
Frequency Driverintel_cpufreq Frequency Governorschedutil
Huge Pagesalways Hyperthreadingoff
Number of sockets2 Number of cores per socket26
Compilation Options
gmx_mpi: N/A
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
CommentsGROMACS 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 Commandmpirun -n <number_processes> --bind-to none
Number Processes1
Number Nodes1
Number Processes per Nodes1
FilterNot Used
Profile StartNot Used
Maximal Path Number4
×