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gmx - 2023-06-15 15:43:00 - MAQAO 2.17.4

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Global Metrics

Total Time (s)200.30
Profiled Time (s)199.72
Time in analyzed loops (%)32.0
Time in analyzed innermost loops (%)22.9
Time in user code (%)95.5
Compilation Options Score (%)66.1
Perfect Flow Complexity1.01
Iterations Count1.02
Array Access Efficiency (%)72.0
Perfect OpenMP + MPI + Pthread1.00
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution1.00
No Scalar IntegerPotential Speedup1.18
Nb Loops to get 80%11
FP VectorisedPotential Speedup1.03
Nb Loops to get 80%9
Fully VectorisedPotential Speedup1.09
Nb Loops to get 80%26
Data In L1 CachePotential Speedup1.00
Nb Loops to get 80%2
FP Arithmetic OnlyPotential Speedup1.30
Nb Loops to get 80%17

CQA Potential Speedups Summary

Loop Based Profile

Innermost Loop Based Profile

Application Categorization

Compilation Options

Source ObjectIssue
libgromacs.so.8
pairlist_simd_4xm.h-x(target) or -ax(target) is missing.
simd_lennardjones_functions.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.
partition.cpp-x(target) or -ax(target) is missing.
manage_threading.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.
vcm.cpp-x(target) or -ax(target) is missing.
pairs.cpp-x(target) or -ax(target) is missing.
impl_x86_avx_256_util_float.h-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.
array-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.
impl_x86_avx_256_simd_float.h-x(target) or -ax(target) is missing.
mdatoms.cpp-x(target) or -ax(target) is missing.
arrayref.h-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.
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.
redistribute.cpp-x(target) or -ax(target) is missing.
nbnxm_simd.h-x(target) or -ax(target) is missing.
calc_verletbuf.cpp-x(target) or -ax(target) is missing.
kernel_outer.h-x(target) or -ax(target) is missing.
settle.cpp-x(target) or -ax(target) is missing.
pbc_simd.h-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.
mshift.cpp-x(target) or -ax(target) is missing.
simd_coulomb_functions.h-x(target) or -ax(target) is missing.
domdec_constraints.cpp-x(target) or -ax(target) is missing.
pairlist.cpp-x(target) or -ax(target) is missing.
atomdata.cpp-x(target) or -ax(target) is missing.
simd_diagonal_masker.h-x(target) or -ax(target) is missing.
gmx
-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)

Loop Path Count Profile

Loop Iteration Count Profile

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Data In L1

Cumulated Speedup If FP Arithmetic Only

Experiment Summary

Application/ccc/work/cont001/ocre/oserete/gromacs-2023.1-install-icc-2/bin/gmx
Timestamp2023-06-15 15:43:00 Universal Timestamp1686836580
Number of processes observed1 Number of threads observed1
Experiment TypeOpenMP;
Machineinti6206
Model NameAMD EPYC 7763 64-Core Processor
Architecturex86_64 Micro ArchitectureZEN_V3
Cache Size512 KB Number of Cores64
OS VersionLinux 4.18.0-305.88.1.el8_4.x86_64 #1 SMP Thu Apr 6 10:22:46 EDT 2023
Architecture used during static analysisx86_64 Micro Architecture used during static analysisZEN_V3
Frequency Driveracpi-cpufreq Frequency Governorperformance
Huge Pagesalways Hyperthreadingon
Number of sockets2 Number of cores per socket64
Compilation Options
gmx:
libgromacs.so.8: Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.9.0 Build 20230302_000000 Intel(R) C++ Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.9.0 Build 20230302_000000 : /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp : -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL_2/src/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL_2/api/legacy/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/analysisdata/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/applied_forces/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/commandline/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/compat/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/coordinateio/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/correlationfunctions/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gpu_utils/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/math/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/timing/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/domdec/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pbcutil/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pulling/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/topology/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/essentialdynamics/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fileio/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxana/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxlib/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/gmxpreprocess/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/hardware/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/imd/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/linearalgebra/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdrun/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdrunutility/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdspan/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mimic/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/modularsimulator/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/onlinehelp/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/options/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/random/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/restraint/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/selection/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/statistics/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/swap/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/tables/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/taskassignment/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/tools/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/trajectory/include -I/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/trajectoryanalysis/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-2023.1/src/external/thread_mpi/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/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-2023.1/src/external/tng_io/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/BUILD_PURE_INTEL_2/tng/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/muparser/include -isystem /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/lmfit -no-pie -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_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c

Configuration Summary

Dataset
Run Command<executable> mdrun -s ion_channel.tpr -ntmpi 1 -nsteps 1000 -pin on -deffnm icc-2
Number Processes1
Number Nodes1
Number Processes per Nodes1
Filter{type = number ; value = 10 ; }
Profile StartNot Used
Maximal Path Number4
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