* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
OMP: pid 40288 tid 40385 thread 1 bound to OS proc set {1}
OMP: pid 40288 tid 40386 thread 2 bound to OS proc set {2}
OMP: pid 40288 tid 40387 thread 3 bound to OS proc set {3}
OMP: pid 40288 tid 40288 thread 0 bound to OS proc set {0}
OMP: pid 40288 tid 40389 thread 5 bound to OS proc set {5}
OMP: pid 40288 tid 40393 thread 9 bound to OS proc set {9}
OMP: pid 40288 tid 40397 thread 13 bound to OS proc set {13}
OMP: pid 40288 tid 40392 thread 8 bound to OS proc set {8}
OMP: pid 40288 tid 40396 thread 12 bound to OS proc set {12}
OMP: pid 40288 tid 40390 thread 6 bound to OS proc set {6}
OMP: pid 40288 tid 40394 thread 10 bound to OS proc set {10}
OMP: pid 40288 tid 40399 thread 15 bound to OS proc set {15}
OMP: pid 40288 tid 40417 thread 33 bound to OS proc set {33}
OMP: pid 40288 tid 40395 thread 11 bound to OS proc set {11}
OMP: pid 40288 tid 40401 thread 17 bound to OS proc set {17}
OMP: pid 40288 tid 40433 thread 49 bound to OS proc set {49}
OMP: pid 40288 tid 40434 thread 50 bound to OS proc set {50}
OMP: pid 40288 tid 40419 thread 35 bound to OS proc set {35}
OMP: pid 40288 tid 40398 thread 14 bound to OS proc set {14}
OMP: pid 40288 tid 40416 thread 32 bound to OS proc set {32}
OMP: pid 40288 tid 40418 thread 34 bound to OS proc set {34}
OMP: pid 40288 tid 40449 thread 65 bound to OS proc set {65}
OMP: pid 40288 tid 40402 thread 18 bound to OS proc set {18}
OMP: pid 40288 tid 40451 thread 67 bound to OS proc set {67}
OMP: pid 40288 tid 40388 thread 4 bound to OS proc set {4}
OMP: pid 40288 tid 40423 thread 39 bound to OS proc set {39}
OMP: pid 40288 tid 40450 thread 66 bound to OS proc set {66}
OMP: pid 40288 tid 40448 thread 64 bound to OS proc set {64}
OMP: pid 40288 tid 40422 thread 38 bound to OS proc set {38}
OMP: pid 40288 tid 40424 thread 40 bound to OS proc set {40}
OMP: pid 40288 tid 40391 thread 7 bound to OS proc set {7}
OMP: pid 40288 tid 40432 thread 48 bound to OS proc set {48}
OMP: pid 40288 tid 40406 thread 22 bound to OS proc set {22}
OMP: pid 40288 tid 40426 thread 42 bound to OS proc set {42}
OMP: pid 40288 tid 40421 thread 37 bound to OS proc set {37}
OMP: pid 40288 tid 40444 thread 60 bound to OS proc set {60}
OMP: pid 40288 tid 40420 thread 36 bound to OS proc set {36}
OMP: pid 40288 tid 40404 thread 20 bound to OS proc set {20}
OMP: pid 40288 tid 40430 thread 46 bound to OS proc set {46}
OMP: pid 40288 tid 40431 thread 47 bound to OS proc set {47}
OMP: pid 40288 tid 40425 thread 41 bound to OS proc set {41}
OMP: pid 40288 tid 40452 thread 68 bound to OS proc set {68}
OMP: pid 40288 tid 40435 thread 51 bound to OS proc set {51}
OMP: pid 40288 tid 40437 thread 53 bound to OS proc set {53}
OMP: pid 40288 tid 40456 thread 72 bound to OS proc set {72}
OMP: pid 40288 tid 40446 thread 62 bound to OS proc set {62}
OMP: pid 40288 tid 40400 thread 16 bound to OS proc set {16}
OMP: pid 40288 tid 40405 thread 21 bound to OS proc set {21}
OMP: pid 40288 tid 40403 thread 19 bound to OS proc set {19}
OMP: pid 40288 tid 40441 thread 57 bound to OS proc set {57}
OMP: pid 40288 tid 40413 thread 29 bound to OS proc set {29}
OMP: pid 40288 tid 40428 thread 44 bound to OS proc set {44}
OMP: pid 40288 tid 40457 thread 73 bound to OS proc set {73}
OMP: pid 40288 tid 40453 thread 69 bound to OS proc set {69}
OMP: pid 40288 tid 40438 thread 54 bound to OS proc set {54}
OMP: pid 40288 tid 40407 thread 23 bound to OS proc set {23}
OMP: pid 40288 tid 40442 thread 58 bound to OS proc set {58}
OMP: pid 40288 tid 40414 thread 30 bound to OS proc set {30}
OMP: pid 40288 tid 40440 thread 56 bound to OS proc set {56}
OMP: pid 40288 tid 40445 thread 61 bound to OS proc set {61}
OMP: pid 40288 tid 40411 thread 27 bound to OS proc set {27}
OMP: pid 40288 tid 40465 thread 81 bound to OS proc set {81}
OMP: pid 40288 tid 40460 thread 76 bound to OS proc set {76}
OMP: pid 40288 tid 40408 thread 24 bound to OS proc set {24}
OMP: pid 40288 tid 40427 thread 43 bound to OS proc set {43}
OMP: pid 40288 tid 40466 thread 82 bound to OS proc set {82}
OMP: pid 40288 tid 40436 thread 52 bound to OS proc set {52}
OMP: pid 40288 tid 40443 thread 59 bound to OS proc set {59}
OMP: pid 40288 tid 40459 thread 75 bound to OS proc set {75}
OMP: pid 40288 tid 40429 thread 45 bound to OS proc set {45}
OMP: pid 40288 tid 40458 thread 74 bound to OS proc set {74}
OMP: pid 40288 tid 40461 thread 77 bound to OS proc set {77}
OMP: pid 40288 tid 40455 thread 71 bound to OS proc set {71}
OMP: pid 40288 tid 40412 thread 28 bound to OS proc set {28}
OMP: pid 40288 tid 40454 thread 70 bound to OS proc set {70}
OMP: pid 40288 tid 40409 thread 25 bound to OS proc set {25}
OMP: pid 40288 tid 40410 thread 26 bound to OS proc set {26}
OMP: pid 40288 tid 40415 thread 31 bound to OS proc set {31}
OMP: pid 40288 tid 40447 thread 63 bound to OS proc set {63}
OMP: pid 40288 tid 40462 thread 78 bound to OS proc set {78}
OMP: pid 40288 tid 40463 thread 79 bound to OS proc set {79}
OMP: pid 40288 tid 40439 thread 55 bound to OS proc set {55}
OMP: pid 40288 tid 40473 thread 89 bound to OS proc set {89}
OMP: pid 40288 tid 40467 thread 83 bound to OS proc set {83}
OMP: pid 40288 tid 40470 thread 86 bound to OS proc set {86}
OMP: pid 40288 tid 40474 thread 90 bound to OS proc set {90}
OMP: pid 40288 tid 40468 thread 84 bound to OS proc set {84}
OMP: pid 40288 tid 40464 thread 80 bound to OS proc set {80}
OMP: pid 40288 tid 40478 thread 94 bound to OS proc set {94}
OMP: pid 40288 tid 40475 thread 91 bound to OS proc set {91}
OMP: pid 40288 tid 40476 thread 92 bound to OS proc set {92}
OMP: pid 40288 tid 40472 thread 88 bound to OS proc set {88}
OMP: pid 40288 tid 40469 thread 85 bound to OS proc set {85}
OMP: pid 40288 tid 40471 thread 87 bound to OS proc set {87}
OMP: pid 40288 tid 40477 thread 93 bound to OS proc set {93}
OMP: pid 40288 tid 40479 thread 95 bound to OS proc set {95}
Tue Mar 4 11:45:29 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-armsuite/bin/mpicc'
compiler version: 'Arm C/C++/Fortran Compiler version 24.10.1 (build number 4) (based on LLVM 19.1.0)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O2 -mcpu=neoverse-v2 -armpl -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp=libomp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (96 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 11:45:29
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 : -1.166063303481, atom count : 4000000
Tue Mar 4 11:45:29 2025: Initialization Finished
Tue Mar 4 11:45:29 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303481 -1.243619295081 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0252 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0271 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0273 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0271 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0271 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0272 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0271 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0271 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0271 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0270 4000000
Tue Mar 4 11:45:40 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303481
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 11.2244 11.2244 104.19
loop 1 10.7730 10.7730 100.00
timestep 10 1.0772 10.7720 99.99
position 100 0.0011 0.1073 1.00
velocity 200 0.0011 0.2166 2.01
redistribute 101 0.0404 4.0817 37.89
atomHalo 101 0.0175 1.7709 16.44
force 101 0.0639 6.4549 59.92
commHalo 303 0.0013 0.4030 3.74
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: 11.2244 0: 11.2244 11.2244 0.0000
loop 0: 10.7730 0: 10.7730 10.7730 0.0000
timestep 0: 10.7720 0: 10.7720 10.7720 0.0000
position 0: 0.1073 0: 0.1073 0.1073 0.0000
velocity 0: 0.2166 0: 0.2166 0.2166 0.0000
redistribute 0: 4.0817 0: 4.0817 4.0817 0.0000
atomHalo 0: 1.7709 0: 1.7709 1.7709 0.0000
force 0: 6.4549 0: 6.4549 6.4549 0.0000
commHalo 0: 0.4030 0: 0.4030 0.4030 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 37.13 atoms/us
---------------------------------------------------
Tue Mar 4 11:45:40 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/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=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/armclang_5/oneview_results_1741088726/tools/lprof_npsu_run_0 #
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