* Info: Detected 1 Lprof instances in ip-172-31-47-199: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
[0m
* Info: Selecting the 'perf-low-ppn' engine for node ip-172-31-47-199
[0m
* Info: "ref-cycles" not supported on ip-172-31-47-199: fallback to "cpu-clock"[0m
* Info: Process launched (host ip-172-31-47-199, process 12238)[0mTue Oct 24 11:11:44 2023: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-199
kernel name: 'Linux'
kernel release: '5.15.0-1048-aws'
processor: 'aarch64'
Build:
CC: '/usr/bin/mpicc'
compiler version: 'Arm C/C++/Fortran Compiler version 23.04 (build number 21) (based on LLVM 16.0.0)'
CFLAGS: '-O3 -mcpu=native -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -fopenmp=libomp'
LDFLAGS: ' '
using MPI: false
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2023-10-24, 11:11:44
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 40
ny: 40
nz: 40
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 : 256000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 144.6000000000, 144.6000000000, 144.6000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 24, 24, 24 = 13824
Box size : [ 6.0250000000, 6.0250000000, 6.0250000000 ]
Box factor : [ 1.0410367171, 1.0410367171, 1.0410367171 ]
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 : -1.166063303668, atom count : 256000
Tue Oct 24 11:11:44 2023: Initialization Finished
Tue Oct 24 11:11:44 2023: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303668 -1.243619295268 0.077555991600 600.0000 0.0000 256000
10 10.00 -1.166059671303 -1.233152596044 0.067092924741 519.0541 1.6208 256000
20 20.00 -1.166048444584 -1.208161794319 0.042113349735 325.8035 1.7075 256000
30 30.00 -1.166037581449 -1.186571716246 0.020534134797 158.8592 1.7232 256000
40 40.00 -1.166042139511 -1.183655183678 0.017613044167 136.2606 1.7231 256000
50 50.00 -1.166051731640 -1.193748648207 0.027696916567 214.2729 1.7222 256000
60 60.00 -1.166054642856 -1.202645604514 0.036590961658 283.0803 1.7209 256000
70 70.00 -1.166052104338 -1.204856516141 0.038804411803 300.2044 1.7209 256000
80 80.00 -1.166048785823 -1.203606172709 0.037557386886 290.5569 1.7201 256000
90 90.00 -1.166048047012 -1.203854970624 0.037806923612 292.4874 1.7201 256000
100 100.00 -1.166049848389 -1.206925106266 0.040875257877 316.2251 1.7192 256000
Tue Oct 24 11:12:28 2023: Ending simulation
Simulation Validation:
Initial energy : -1.166063303668
Final energy : -1.166049848389
eFinal/eInitial : 0.999988
Final atom count : 256000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 44.2622 44.2622 101.12
loop 1 43.7716 43.7716 100.00
timestep 10 4.3771 43.7713 100.00
position 100 0.0010 0.1048 0.24
velocity 200 0.0012 0.2485 0.57
redistribute 101 0.0115 1.1651 2.66
atomHalo 101 0.0032 0.3187 0.73
force 101 0.4223 42.6544 97.45
commHalo 303 0.0003 0.0853 0.19
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 44.2622 0: 44.2622 44.2622 0.0000
loop 0: 43.7716 0: 43.7716 43.7716 0.0000
timestep 0: 43.7713 0: 43.7713 43.7713 0.0000
position 0: 0.1048 0: 0.1048 0.1048 0.0000
velocity 0: 0.2485 0: 0.2485 0.2485 0.0000
redistribute 0: 1.1651 0: 1.1651 1.1651 0.0000
atomHalo 0: 0.3187 0: 0.3187 0.3187 0.0000
force 0: 42.6544 0: 42.6544 42.6544 0.0000
commHalo 0: 0.0853 0: 0.0853 0.0853 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 1.71 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 1.71 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.58 atoms/us
---------------------------------------------------
Tue Oct 24 11:12:28 2023: CoMD Ending
* Info: Process finished (host ip-172-31-47-199, process 12238)[0m
Your experiment path is /home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/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/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/orig/oneview_results_1698145902/tools/lprof_npsu_run_0 #
#########################################################################################################################################################################################
