* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 9039 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 9124 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 15:51:44 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (36 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 15:51:44
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303512, atom count : 4000000
Tue Apr 8 15:51:44 2025: Initialization Finished
Tue Apr 8 15:51:44 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303512 -1.243619295112 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0762 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0841 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0839 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0836 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0837 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0838 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0837 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0838 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0838 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0837 4000000
Tue Apr 8 15:52:01 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303512
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 17.0369 17.0369 102.60
loop 1 16.6057 16.6057 100.00
timestep 10 1.6605 16.6048 99.99
position 100 0.0016 0.1647 0.99
velocity 200 0.0011 0.2275 1.37
redistribute 101 0.0478 4.8312 29.09
atomHalo 101 0.0206 2.0790 12.52
force 101 0.1138 11.4958 69.23
commHalo 303 0.0020 0.6117 3.68
commReduce 39 0.0004 0.0154 0.09
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 17.0369 1: 17.0373 17.0371 0.0002
loop 0: 16.6057 1: 16.6057 16.6057 0.0000
timestep 0: 16.6048 1: 16.6050 16.6049 0.0001
position 0: 0.1647 1: 0.1666 0.1656 0.0009
velocity 0: 0.2275 1: 0.2287 0.2281 0.0006
redistribute 1: 4.7422 0: 4.8312 4.7867 0.0445
atomHalo 1: 1.9985 0: 2.0790 2.0388 0.0403
force 0: 11.4958 1: 11.5969 11.5463 0.0505
commHalo 1: 0.4736 0: 0.6117 0.5426 0.0691
commReduce 1: 0.0043 0: 0.0154 0.0099 0.0056
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 24.09 atoms/us
---------------------------------------------------
Tue Apr 8 15:52:01 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744120299/tools/lprof_npsu_run_0 #
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