* [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
OMP: pid 96209 tid 96209 thread 0 bound to OS proc set {0}
OMP: pid 96209 tid 96281 thread 2 bound to OS proc set {2}
OMP: pid 96209 tid 96327 thread 48 bound to OS proc set {48}
OMP: pid 96209 tid 96280 thread 1 bound to OS proc set {1}
OMP: pid 96209 tid 96335 thread 56 bound to OS proc set {56}
OMP: pid 96209 tid 96290 thread 11 bound to OS proc set {11}
OMP: pid 96209 tid 96291 thread 12 bound to OS proc set {12}
OMP: pid 96209 tid 96333 thread 54 bound to OS proc set {54}
OMP: pid 96209 tid 96329 thread 50 bound to OS proc set {50}
OMP: pid 96209 tid 96295 thread 16 bound to OS proc set {16}
OMP: pid 96209 tid 96292 thread 13 bound to OS proc set {13}
OMP: pid 96209 tid 96323 thread 44 bound to OS proc set {44}
OMP: pid 96209 tid 96310 thread 31 bound to OS proc set {31}
OMP: pid 96209 tid 96284 thread 5 bound to OS proc set {5}
OMP: pid 96209 tid 96311 thread 32 bound to OS proc set {32}
OMP: pid 96209 tid 96338 thread 59 bound to OS proc set {59}
OMP: pid 96209 tid 96307 thread 28 bound to OS proc set {28}
OMP: pid 96209 tid 96285 thread 6 bound to OS proc set {6}
OMP: pid 96209 tid 96312 thread 33 bound to OS proc set {33}
OMP: pid 96209 tid 96308 thread 29 bound to OS proc set {29}
OMP: pid 96209 tid 96283 thread 4 bound to OS proc set {4}
OMP: pid 96209 tid 96306 thread 27 bound to OS proc set {27}
OMP: pid 96209 tid 96298 thread 19 bound to OS proc set {19}
OMP: pid 96209 tid 96294 thread 15 bound to OS proc set {15}
OMP: pid 96209 tid 96286 thread 7 bound to OS proc set {7}
OMP: pid 96209 tid 96293 thread 14 bound to OS proc set {14}
OMP: pid 96209 tid 96314 thread 35 bound to OS proc set {35}
OMP: pid 96209 tid 96309 thread 30 bound to OS proc set {30}
OMP: pid 96209 tid 96319 thread 40 bound to OS proc set {40}
OMP: pid 96209 tid 96303 thread 24 bound to OS proc set {24}
OMP: pid 96209 tid 96326 thread 47 bound to OS proc set {47}
OMP: pid 96209 tid 96299 thread 20 bound to OS proc set {20}
OMP: pid 96209 tid 96305 thread 26 bound to OS proc set {26}
OMP: pid 96209 tid 96313 thread 34 bound to OS proc set {34}
OMP: pid 96209 tid 96331 thread 52 bound to OS proc set {52}
OMP: pid 96209 tid 96296 thread 17 bound to OS proc set {17}
OMP: pid 96209 tid 96332 thread 53 bound to OS proc set {53}
OMP: pid 96209 tid 96328 thread 49 bound to OS proc set {49}
OMP: pid 96209 tid 96339 thread 60 bound to OS proc set {60}
OMP: pid 96209 tid 96321 thread 42 bound to OS proc set {42}
OMP: pid 96209 tid 96337 thread 58 bound to OS proc set {58}
OMP: pid 96209 tid 96330 thread 51 bound to OS proc set {51}
OMP: pid 96209 tid 96297 thread 18 bound to OS proc set {18}
OMP: pid 96209 tid 96315 thread 36 bound to OS proc set {36}
OMP: pid 96209 tid 96302 thread 23 bound to OS proc set {23}
OMP: pid 96209 tid 96340 thread 61 bound to OS proc set {61}
OMP: pid 96209 tid 96325 thread 46 bound to OS proc set {46}
OMP: pid 96209 tid 96282 thread 3 bound to OS proc set {3}
OMP: pid 96209 tid 96334 thread 55 bound to OS proc set {55}
OMP: pid 96209 tid 96324 thread 45 bound to OS proc set {45}
OMP: pid 96209 tid 96322 thread 43 bound to OS proc set {43}
OMP: pid 96209 tid 96336 thread 57 bound to OS proc set {57}
OMP: pid 96209 tid 96300 thread 21 bound to OS proc set {21}
OMP: pid 96209 tid 96341 thread 62 bound to OS proc set {62}
OMP: pid 96209 tid 96342 thread 63 bound to OS proc set {63}
OMP: pid 96209 tid 96288 thread 9 bound to OS proc set {9}
OMP: pid 96209 tid 96289 thread 10 bound to OS proc set {10}
OMP: pid 96209 tid 96287 thread 8 bound to OS proc set {8}
OMP: pid 96209 tid 96320 thread 41 bound to OS proc set {41}
OMP: pid 96209 tid 96318 thread 39 bound to OS proc set {39}
OMP: pid 96209 tid 96301 thread 22 bound to OS proc set {22}
OMP: pid 96209 tid 96304 thread 25 bound to OS proc set {25}
OMP: pid 96209 tid 96316 thread 37 bound to OS proc set {37}
OMP: pid 96209 tid 96317 thread 38 bound to OS proc set {38}
Thu Jun 18 05:54:48 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-armclang-22.1/bin/mpicc'
compiler version: 'Arm Toolchain for Linux 22.1.0 clang version 22.1.0 (https://github.com/arm/arm-toolchain.git c95792353373404441df364b5a762338e5642230)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O2 -mcpu=neoverse-v1+nosve+nosve2 `pkg-config armpl-dynamic-lp64-seq --cflags --libs` -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp=libomp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (64 threads)
Double Precision: true
Run Date/Time: 2026-06-18, 05:54:48
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 05:54:49 2026: Initialization Finished
Thu Jun 18 05:54:49 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 0.0441 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0480 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0486 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0484 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0483 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0483 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0484 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0483 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0483 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0483 4000000
Thu Jun 18 05:55:08 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 19.7806 19.7806 103.23
loop 1 19.1613 19.1613 100.00
timestep 10 1.9160 19.1601 99.99
position 100 0.0016 0.1592 0.83
velocity 200 0.0013 0.2662 1.39
redistribute 101 0.0610 6.1584 32.14
atomHalo 101 0.0233 2.3545 12.29
force 101 0.1261 12.7343 66.46
commHalo 303 0.0018 0.5403 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: 19.7806 0: 19.7806 19.7806 0.0000
loop 0: 19.1613 0: 19.1613 19.1613 0.0000
timestep 0: 19.1601 0: 19.1601 19.1601 0.0000
position 0: 0.1592 0: 0.1592 0.1592 0.0000
velocity 0: 0.2662 0: 0.2662 0.2662 0.0000
redistribute 0: 6.1584 0: 6.1584 6.1584 0.0000
atomHalo 0: 2.3545 0: 2.3545 2.3545 0.0000
force 0: 12.7343 0: 12.7343 12.7343 0.0000
commHalo 0: 0.5403 0: 0.5403 0.5403 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 20.88 atoms/us
---------------------------------------------------
Thu Jun 18 05:55:08 2026: CoMD Ending
