* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 05:55:17 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v1+nosve+nosve2 `pkg-config armpl-dynamic-lp64-seq --cflags --libs` -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (64 threads)
Double Precision: true
Run Date/Time: 2026-06-18, 05:55:17
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
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 : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
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 : -1.166063303520, atom count : 4000000
Thu Jun 18 05:55:17 2026: Initialization Finished
Thu Jun 18 05:55:17 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303520 -1.243619295120 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0434 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0469 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0477 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0476 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0476 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0476 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0476 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0476 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0476 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0477 4000000
Thu Jun 18 05:55:36 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303520
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 19.4992 19.4992 103.41
loop 1 18.8557 18.8557 100.00
timestep 10 1.8854 18.8544 99.99
position 100 0.0016 0.1615 0.86
velocity 200 0.0013 0.2611 1.38
redistribute 101 0.0593 5.9847 31.74
atomHalo 101 0.0232 2.3458 12.44
force 101 0.1248 12.6045 66.85
commHalo 303 0.0018 0.5312 2.82
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 19.4992 0: 19.4992 19.4992 0.0000
loop 0: 18.8557 0: 18.8557 18.8557 0.0000
timestep 0: 18.8544 0: 18.8544 18.8544 0.0000
position 0: 0.1615 0: 0.1615 0.1615 0.0000
velocity 0: 0.2611 0: 0.2611 0.2611 0.0000
redistribute 0: 5.9847 0: 5.9847 5.9847 0.0000
atomHalo 0: 2.3458 0: 2.3458 2.3458 0.0000
force 0: 12.6045 0: 12.6045 12.6045 0.0000
commHalo 0: 0.5312 0: 0.5312 0.5312 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
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Average all atom update rate: 0.05 us/atom
---------------------------------------------------
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Average atom rate: 21.22 atoms/us
---------------------------------------------------
Thu Jun 18 05:55:36 2026: CoMD Ending
