* Info: Detected 2 Lprof instances in o401: 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 o401
* Info: Process launched (host o401, process 245039)
* Info: Process launched (host o401, process 245040)Fri Apr 26 23:37:30 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o401
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: 2024-04-26, 23:37:30
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
Fri Apr 26 23:37:31 2024: Initialization Finished
Fri Apr 26 23:37:31 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 0.0917 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0937 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0925 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0922 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0922 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0923 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0923 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0924 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0925 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0926 4000000
Fri Apr 26 23:37:50 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 19.1488 19.1488 103.56
loop 1 18.4910 18.4910 100.00
timestep 10 1.8491 18.4906 100.00
position 100 0.0058 0.5806 3.14
velocity 200 0.0053 1.0578 5.72
redistribute 101 0.0606 6.1229 33.11
atomHalo 101 0.0248 2.5092 13.57
force 101 0.1075 10.8552 58.71
commHalo 303 0.0024 0.7163 3.87
commReduce 39 0.0000 0.0006 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 19.1487 0: 19.1488 19.1487 0.0000
loop 0: 18.4910 1: 18.4911 18.4911 0.0000
timestep 0: 18.4906 1: 18.4907 18.4907 0.0001
position 1: 0.5693 0: 0.5806 0.5749 0.0056
velocity 1: 1.0079 0: 1.0578 1.0329 0.0250
redistribute 0: 6.1229 1: 8.9016 7.5123 1.3894
atomHalo 0: 2.5092 1: 5.3084 3.9088 1.3996
force 1: 7.8002 0: 10.8552 9.3277 1.5275
commHalo 0: 0.7163 1: 3.5378 2.1270 1.4108
commReduce 0: 0.0006 1: 0.3660 0.1833 0.1827
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 21.63 atoms/us
---------------------------------------------------
Fri Apr 26 23:37:50 2024: CoMD Ending
* Info: Process finished (host o401, process 245040)
* Info: Process finished (host o401, process 245039)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0
To display your profiling results:
#########################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#########################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0 #
#########################################################################################################################################################################################################
