* 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 15984)[0mTue Oct 24 11:49:16 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: 'gcc (Ubuntu 11.1.0-1ubuntu1~20.04) 11.1.0'
CFLAGS: '-O2 -mcpu=native -larmpl -funroll-loops -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: false
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2023-10-24, 11:49:16
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 11:49:16 2023: Initialization Finished
Tue Oct 24 11:49:16 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 1.5129 256000
20 20.00 -1.166048444584 -1.208161794319 0.042113349735 325.8035 1.5643 256000
30 30.00 -1.166037581449 -1.186571716246 0.020534134797 158.8592 1.5864 256000
40 40.00 -1.166042139511 -1.183655183678 0.017613044167 136.2606 1.5905 256000
50 50.00 -1.166051731640 -1.193748648207 0.027696916567 214.2729 1.5925 256000
60 60.00 -1.166054642856 -1.202645604514 0.036590961658 283.0803 1.5914 256000
70 70.00 -1.166052104338 -1.204856516141 0.038804411803 300.2044 1.5893 256000
80 80.00 -1.166048785823 -1.203606172709 0.037557386886 290.5569 1.5875 256000
90 90.00 -1.166048047012 -1.203854970624 0.037806923612 292.4874 1.5859 256000
100 100.00 -1.166049848389 -1.206925106266 0.040875257877 316.2251 1.5853 256000
Tue Oct 24 11:49:57 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 40.8697 40.8697 101.13
loop 1 40.4124 40.4124 100.00
timestep 10 4.0412 40.4121 100.00
position 100 0.0010 0.1041 0.26
velocity 200 0.0012 0.2395 0.59
redistribute 101 0.0109 1.1035 2.73
atomHalo 101 0.0032 0.3208 0.79
force 101 0.3895 39.3409 97.35
commHalo 303 0.0003 0.0778 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: 40.8697 0: 40.8697 40.8697 0.0000
loop 0: 40.4124 0: 40.4124 40.4124 0.0000
timestep 0: 40.4121 0: 40.4121 40.4121 0.0000
position 0: 0.1041 0: 0.1041 0.1041 0.0000
velocity 0: 0.2395 0: 0.2395 0.2395 0.0000
redistribute 0: 1.1035 0: 1.1035 1.1035 0.0000
atomHalo 0: 0.3208 0: 0.3208 0.3208 0.0000
force 0: 39.3409 0: 39.3409 39.3409 0.0000
commHalo 0: 0.0778 0: 0.0778 0.0778 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 1.58 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 1.58 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.63 atoms/us
---------------------------------------------------
Tue Oct 24 11:49:57 2023: CoMD Ending
* Info: Process finished (host ip-172-31-47-199, process 15984)[0m
Your experiment path is /home/hbollore/qaas/qaas-runs/169-814-5713/intel/CoMD/run/oneview_runs/unicore/gcc_6/oneview_results_1698148154/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/169-814-5713/intel/CoMD/run/oneview_runs/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/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/unicore/gcc_6/oneview_results_1698148154/tools/lprof_npsu_run_0 #
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