* Info: Detected 2 Lprof instances in o405: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 286460)
* Info: Process launched (host o405, process 286461)Sat Apr 27 08:06:22 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.12/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -g -grecord-gcc-switches -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (56 threads)
Double Precision: true
Run Date/Time: 2024-04-27, 08:06:22
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
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 : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
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 : -1.166063303464, atom count : 4000000
Sat Apr 27 08:06:23 2024: Initialization Finished
Sat Apr 27 08:06:23 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303464 -1.243619295064 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1050 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1081 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1063 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1055 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1052 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1058 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1057 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1059 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1057 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1057 4000000
Sat Apr 27 08:06:44 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303464
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 21.8050 21.8050 102.97
loop 1 21.1764 21.1764 100.00
timestep 10 2.1176 21.1759 100.00
position 100 0.0059 0.5904 2.79
velocity 200 0.0053 1.0581 5.00
redistribute 101 0.0584 5.8946 27.84
atomHalo 101 0.0208 2.1058 9.94
force 101 0.1365 13.7850 65.10
commHalo 303 0.0022 0.6737 3.18
commReduce 39 0.0013 0.0516 0.24
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 21.8045 0: 21.8050 21.8047 0.0003
loop 1: 21.1764 0: 21.1764 21.1764 0.0000
timestep 0: 21.1759 1: 21.1760 21.1760 0.0001
position 1: 0.5804 0: 0.5904 0.5854 0.0050
velocity 1: 1.0414 0: 1.0581 1.0498 0.0084
redistribute 0: 5.8946 1: 5.9474 5.9210 0.0264
atomHalo 0: 2.1058 1: 2.2197 2.1628 0.0570
force 1: 13.7507 0: 13.7850 13.7678 0.0172
commHalo 0: 0.6737 1: 0.8020 0.7379 0.0642
commReduce 1: 0.0220 0: 0.0516 0.0368 0.0148
---------------------------------------------------
Average atom update rate: 0.11 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 18.89 atoms/us
---------------------------------------------------
Sat Apr 27 08:06:44 2024: CoMD Ending
* Info: Process finished (host o405, process 286460)
* Info: Process finished (host o405, process 286461)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/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=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-419-7821/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714197978/tools/lprof_npsu_run_0 #
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