* 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 31307 tid 31307 thread 0 bound to OS proc set {0}
OMP: pid 31307 tid 31405 thread 2 bound to OS proc set {2}
OMP: pid 31307 tid 31404 thread 1 bound to OS proc set {1}
OMP: pid 31307 tid 31413 thread 10 bound to OS proc set {10}
OMP: pid 31307 tid 31406 thread 3 bound to OS proc set {3}
OMP: pid 31307 tid 31407 thread 4 bound to OS proc set {4}
OMP: pid 31307 tid 31410 thread 7 bound to OS proc set {7}
OMP: pid 31307 tid 31411 thread 8 bound to OS proc set {8}
OMP: pid 31307 tid 31412 thread 9 bound to OS proc set {9}
OMP: pid 31307 tid 31408 thread 5 bound to OS proc set {5}
OMP: pid 31307 tid 31409 thread 6 bound to OS proc set {6}
OMP: pid 31307 tid 31420 thread 17 bound to OS proc set {17}
OMP: pid 31307 tid 31452 thread 49 bound to OS proc set {49}
OMP: pid 31307 tid 31418 thread 15 bound to OS proc set {15}
OMP: pid 31307 tid 31414 thread 11 bound to OS proc set {11}
OMP: pid 31307 tid 31453 thread 50 bound to OS proc set {50}
OMP: pid 31307 tid 31436 thread 33 bound to OS proc set {33}
OMP: pid 31307 tid 31468 thread 65 bound to OS proc set {65}
OMP: pid 31307 tid 31437 thread 34 bound to OS proc set {34}
OMP: pid 31307 tid 31415 thread 12 bound to OS proc set {12}
OMP: pid 31307 tid 31416 thread 13 bound to OS proc set {13}
OMP: pid 31307 tid 31454 thread 51 bound to OS proc set {51}
OMP: pid 31307 tid 31469 thread 66 bound to OS proc set {66}
OMP: pid 31307 tid 31467 thread 64 bound to OS proc set {64}
OMP: pid 31307 tid 31472 thread 69 bound to OS proc set {69}
OMP: pid 31307 tid 31417 thread 14 bound to OS proc set {14}
OMP: pid 31307 tid 31435 thread 32 bound to OS proc set {32}
OMP: pid 31307 tid 31473 thread 70 bound to OS proc set {70}
OMP: pid 31307 tid 31470 thread 67 bound to OS proc set {67}
OMP: pid 31307 tid 31428 thread 25 bound to OS proc set {25}
OMP: pid 31307 tid 31419 thread 16 bound to OS proc set {16}
OMP: pid 31307 tid 31421 thread 18 bound to OS proc set {18}
OMP: pid 31307 tid 31451 thread 48 bound to OS proc set {48}
OMP: pid 31307 tid 31438 thread 35 bound to OS proc set {35}
OMP: pid 31307 tid 31439 thread 36 bound to OS proc set {36}
OMP: pid 31307 tid 31465 thread 62 bound to OS proc set {62}
OMP: pid 31307 tid 31464 thread 61 bound to OS proc set {61}
OMP: pid 31307 tid 31480 thread 77 bound to OS proc set {77}
OMP: pid 31307 tid 31422 thread 19 bound to OS proc set {19}
OMP: pid 31307 tid 31425 thread 22 bound to OS proc set {22}
OMP: pid 31307 tid 31432 thread 29 bound to OS proc set {29}
OMP: pid 31307 tid 31431 thread 28 bound to OS proc set {28}
OMP: pid 31307 tid 31476 thread 73 bound to OS proc set {73}
OMP: pid 31307 tid 31426 thread 23 bound to OS proc set {23}
OMP: pid 31307 tid 31442 thread 39 bound to OS proc set {39}
OMP: pid 31307 tid 31455 thread 52 bound to OS proc set {52}
OMP: pid 31307 tid 31429 thread 26 bound to OS proc set {26}
OMP: pid 31307 tid 31456 thread 53 bound to OS proc set {53}
OMP: pid 31307 tid 31481 thread 78 bound to OS proc set {78}
OMP: pid 31307 tid 31424 thread 21 bound to OS proc set {21}
OMP: pid 31307 tid 31459 thread 56 bound to OS proc set {56}
OMP: pid 31307 tid 31474 thread 71 bound to OS proc set {71}
OMP: pid 31307 tid 31471 thread 68 bound to OS proc set {68}
OMP: pid 31307 tid 31477 thread 74 bound to OS proc set {74}
OMP: pid 31307 tid 31475 thread 72 bound to OS proc set {72}
OMP: pid 31307 tid 31461 thread 58 bound to OS proc set {58}
OMP: pid 31307 tid 31482 thread 79 bound to OS proc set {79}
OMP: pid 31307 tid 31460 thread 57 bound to OS proc set {57}
OMP: pid 31307 tid 31446 thread 43 bound to OS proc set {43}
OMP: pid 31307 tid 31430 thread 27 bound to OS proc set {27}
OMP: pid 31307 tid 31445 thread 42 bound to OS proc set {42}
OMP: pid 31307 tid 31441 thread 38 bound to OS proc set {38}
OMP: pid 31307 tid 31479 thread 76 bound to OS proc set {76}
OMP: pid 31307 tid 31433 thread 30 bound to OS proc set {30}
OMP: pid 31307 tid 31448 thread 45 bound to OS proc set {45}
OMP: pid 31307 tid 31450 thread 47 bound to OS proc set {47}
OMP: pid 31307 tid 31447 thread 44 bound to OS proc set {44}
OMP: pid 31307 tid 31434 thread 31 bound to OS proc set {31}
OMP: pid 31307 tid 31443 thread 40 bound to OS proc set {40}
OMP: pid 31307 tid 31449 thread 46 bound to OS proc set {46}
OMP: pid 31307 tid 31486 thread 83 bound to OS proc set {83}
OMP: pid 31307 tid 31427 thread 24 bound to OS proc set {24}
OMP: pid 31307 tid 31463 thread 60 bound to OS proc set {60}
OMP: pid 31307 tid 31423 thread 20 bound to OS proc set {20}
OMP: pid 31307 tid 31440 thread 37 bound to OS proc set {37}
OMP: pid 31307 tid 31458 thread 55 bound to OS proc set {55}
OMP: pid 31307 tid 31466 thread 63 bound to OS proc set {63}
OMP: pid 31307 tid 31457 thread 54 bound to OS proc set {54}
OMP: pid 31307 tid 31487 thread 84 bound to OS proc set {84}
OMP: pid 31307 tid 31462 thread 59 bound to OS proc set {59}
OMP: pid 31307 tid 31483 thread 80 bound to OS proc set {80}
OMP: pid 31307 tid 31484 thread 81 bound to OS proc set {81}
OMP: pid 31307 tid 31490 thread 87 bound to OS proc set {87}
OMP: pid 31307 tid 31485 thread 82 bound to OS proc set {82}
OMP: pid 31307 tid 31489 thread 86 bound to OS proc set {86}
OMP: pid 31307 tid 31488 thread 85 bound to OS proc set {85}
OMP: pid 31307 tid 31496 thread 93 bound to OS proc set {93}
OMP: pid 31307 tid 31444 thread 41 bound to OS proc set {41}
OMP: pid 31307 tid 31495 thread 92 bound to OS proc set {92}
OMP: pid 31307 tid 31497 thread 94 bound to OS proc set {94}
OMP: pid 31307 tid 31491 thread 88 bound to OS proc set {88}
OMP: pid 31307 tid 31478 thread 75 bound to OS proc set {75}
OMP: pid 31307 tid 31493 thread 90 bound to OS proc set {90}
OMP: pid 31307 tid 31494 thread 91 bound to OS proc set {91}
OMP: pid 31307 tid 31492 thread 89 bound to OS proc set {89}
OMP: pid 31307 tid 31498 thread 95 bound to OS proc set {95}
Tue Mar 4 11:34:29 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 -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, 11:34:29
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 11:34:30 2025: Initialization Finished
Tue Mar 4 11:34:30 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 0.0282 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0299 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0299 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0299 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0299 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0300 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0300 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0300 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0299 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0299 4000000
Tue Mar 4 11:34:42 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 12.3689 12.3689 103.87
loop 1 11.9084 11.9084 100.00
timestep 10 1.1907 11.9072 99.99
position 100 0.0010 0.0973 0.82
velocity 200 0.0011 0.2224 1.87
redistribute 101 0.0437 4.4165 37.09
atomHalo 101 0.0175 1.7639 14.81
force 101 0.0720 7.2717 61.06
commHalo 303 0.0013 0.4029 3.38
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: 12.3689 0: 12.3689 12.3689 0.0000
loop 0: 11.9084 0: 11.9084 11.9084 0.0000
timestep 0: 11.9072 0: 11.9072 11.9072 0.0000
position 0: 0.0973 0: 0.0973 0.0973 0.0000
velocity 0: 0.2224 0: 0.2224 0.2224 0.0000
redistribute 0: 4.4165 0: 4.4165 4.4165 0.0000
atomHalo 0: 1.7639 0: 1.7639 1.7639 0.0000
force 0: 7.2717 0: 7.2717 7.2717 0.0000
commHalo 0: 0.4029 0: 0.4029 0.4029 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: 33.59 atoms/us
---------------------------------------------------
Tue Mar 4 11:34:42 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1741088067/tools/lprof_npsu_run_0
To display your profiling results:
##################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/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/defaults/orig/oneview_results_1741088067/tools/lprof_npsu_run_0 #
##################################################################################################################################################################################################
