* [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 85349 tid 85349 thread 0 bound to OS proc set {0}
OMP: pid 85349 tid 85467 thread 48 bound to OS proc set {48}
OMP: pid 85349 tid 85463 thread 44 bound to OS proc set {44}
OMP: pid 85349 tid 85482 thread 63 bound to OS proc set {63}
OMP: pid 85349 tid 85430 thread 11 bound to OS proc set {11}
OMP: pid 85349 tid 85469 thread 50 bound to OS proc set {50}
OMP: pid 85349 tid 85427 thread 8 bound to OS proc set {8}
OMP: pid 85349 tid 85455 thread 36 bound to OS proc set {36}
OMP: pid 85349 tid 85479 thread 60 bound to OS proc set {60}
OMP: pid 85349 tid 85431 thread 12 bound to OS proc set {12}
OMP: pid 85349 tid 85451 thread 32 bound to OS proc set {32}
OMP: pid 85349 tid 85434 thread 15 bound to OS proc set {15}
OMP: pid 85349 tid 85421 thread 2 bound to OS proc set {2}
OMP: pid 85349 tid 85437 thread 18 bound to OS proc set {18}
OMP: pid 85349 tid 85433 thread 14 bound to OS proc set {14}
OMP: pid 85349 tid 85452 thread 33 bound to OS proc set {33}
OMP: pid 85349 tid 85465 thread 46 bound to OS proc set {46}
OMP: pid 85349 tid 85454 thread 35 bound to OS proc set {35}
OMP: pid 85349 tid 85423 thread 4 bound to OS proc set {4}
OMP: pid 85349 tid 85453 thread 34 bound to OS proc set {34}
OMP: pid 85349 tid 85459 thread 40 bound to OS proc set {40}
OMP: pid 85349 tid 85436 thread 17 bound to OS proc set {17}
OMP: pid 85349 tid 85468 thread 49 bound to OS proc set {49}
OMP: pid 85349 tid 85438 thread 19 bound to OS proc set {19}
OMP: pid 85349 tid 85475 thread 56 bound to OS proc set {56}
OMP: pid 85349 tid 85420 thread 1 bound to OS proc set {1}
OMP: pid 85349 tid 85470 thread 51 bound to OS proc set {51}
OMP: pid 85349 tid 85446 thread 27 bound to OS proc set {27}
OMP: pid 85349 tid 85471 thread 52 bound to OS proc set {52}
OMP: pid 85349 tid 85462 thread 43 bound to OS proc set {43}
OMP: pid 85349 tid 85447 thread 28 bound to OS proc set {28}
OMP: pid 85349 tid 85464 thread 45 bound to OS proc set {45}
OMP: pid 85349 tid 85424 thread 5 bound to OS proc set {5}
OMP: pid 85349 tid 85432 thread 13 bound to OS proc set {13}
OMP: pid 85349 tid 85448 thread 29 bound to OS proc set {29}
OMP: pid 85349 tid 85466 thread 47 bound to OS proc set {47}
OMP: pid 85349 tid 85461 thread 42 bound to OS proc set {42}
OMP: pid 85349 tid 85435 thread 16 bound to OS proc set {16}
OMP: pid 85349 tid 85429 thread 10 bound to OS proc set {10}
OMP: pid 85349 tid 85460 thread 41 bound to OS proc set {41}
OMP: pid 85349 tid 85480 thread 61 bound to OS proc set {61}
OMP: pid 85349 tid 85478 thread 59 bound to OS proc set {59}
OMP: pid 85349 tid 85456 thread 37 bound to OS proc set {37}
OMP: pid 85349 tid 85425 thread 6 bound to OS proc set {6}
OMP: pid 85349 tid 85481 thread 62 bound to OS proc set {62}
OMP: pid 85349 tid 85477 thread 58 bound to OS proc set {58}
OMP: pid 85349 tid 85449 thread 30 bound to OS proc set {30}
OMP: pid 85349 tid 85473 thread 54 bound to OS proc set {54}
OMP: pid 85349 tid 85458 thread 39 bound to OS proc set {39}
OMP: pid 85349 tid 85450 thread 31 bound to OS proc set {31}
OMP: pid 85349 tid 85426 thread 7 bound to OS proc set {7}
OMP: pid 85349 tid 85422 thread 3 bound to OS proc set {3}
OMP: pid 85349 tid 85457 thread 38 bound to OS proc set {38}
OMP: pid 85349 tid 85428 thread 9 bound to OS proc set {9}
OMP: pid 85349 tid 85444 thread 25 bound to OS proc set {25}
OMP: pid 85349 tid 85443 thread 24 bound to OS proc set {24}
OMP: pid 85349 tid 85439 thread 20 bound to OS proc set {20}
OMP: pid 85349 tid 85476 thread 57 bound to OS proc set {57}
OMP: pid 85349 tid 85441 thread 22 bound to OS proc set {22}
OMP: pid 85349 tid 85442 thread 23 bound to OS proc set {23}
OMP: pid 85349 tid 85472 thread 53 bound to OS proc set {53}
OMP: pid 85349 tid 85440 thread 21 bound to OS proc set {21}
OMP: pid 85349 tid 85474 thread 55 bound to OS proc set {55}
OMP: pid 85349 tid 85445 thread 26 bound to OS proc set {26}
Thu Jun 18 05:32:12 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 -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, 05:32:12
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 05:32:13 2026: Initialization Finished
Thu Jun 18 05:32:13 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 0.0480 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0519 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0527 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0525 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0525 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0525 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0525 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0524 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0524 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0525 4000000
Thu Jun 18 05:32:34 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 21.4251 21.4251 103.05
loop 1 20.7908 20.7908 100.00
timestep 10 2.0789 20.7895 99.99
position 100 0.0016 0.1599 0.77
velocity 200 0.0013 0.2649 1.27
redistribute 101 0.0680 6.8653 33.02
atomHalo 101 0.0232 2.3417 11.26
force 101 0.1354 13.6743 65.77
commHalo 303 0.0017 0.5253 2.53
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: 21.4251 0: 21.4251 21.4251 0.0000
loop 0: 20.7908 0: 20.7908 20.7908 0.0000
timestep 0: 20.7895 0: 20.7895 20.7895 0.0000
position 0: 0.1599 0: 0.1599 0.1599 0.0000
velocity 0: 0.2649 0: 0.2649 0.2649 0.0000
redistribute 0: 6.8653 0: 6.8653 6.8653 0.0000
atomHalo 0: 2.3417 0: 2.3417 2.3417 0.0000
force 0: 13.6743 0: 13.6743 13.6743 0.0000
commHalo 0: 0.5253 0: 0.5253 0.5253 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: 19.24 atoms/us
---------------------------------------------------
Thu Jun 18 05:32:34 2026: CoMD Ending
