* Info: Detected 2 Lprof instances in o404: 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 o404
* Info: Process launched (host o404, process 325831)
* Info: Process launched (host o404, process 325832)Fri Apr 26 22:08:00 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o404
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, 22:08:00
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 22:08:01 2024: Initialization Finished
Fri Apr 26 22:08:01 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 0.1068 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1057 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1047 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1047 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1046 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1048 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1048 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1049 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1051 4000000
Fri Apr 26 22:08:22 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 21.6304 21.6304 102.90
loop 1 21.0208 21.0208 100.00
timestep 10 2.1020 21.0202 100.00
position 100 0.0058 0.5751 2.74
velocity 200 0.0052 1.0318 4.91
redistribute 101 0.0895 9.0434 43.02
atomHalo 101 0.0522 5.2745 25.09
force 101 0.1003 10.1347 48.21
commHalo 303 0.0124 3.7458 17.82
commReduce 39 0.0101 0.3957 1.88
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 21.6304 1: 21.6309 21.6306 0.0002
loop 0: 21.0208 1: 21.0208 21.0208 0.0000
timestep 0: 21.0202 1: 21.0205 21.0203 0.0001
position 1: 0.5692 0: 0.5751 0.5722 0.0029
velocity 0: 1.0318 1: 1.0335 1.0327 0.0008
redistribute 1: 5.8777 0: 9.0434 7.4605 1.5828
atomHalo 1: 2.1382 0: 5.2745 3.7064 1.5681
force 0: 10.1347 1: 13.6962 11.9154 1.7808
commHalo 1: 0.6294 0: 3.7458 2.1876 1.5582
commReduce 1: 0.0027 0: 0.3957 0.1992 0.1965
---------------------------------------------------
Average atom update rate: 0.11 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 19.03 atoms/us
---------------------------------------------------
Fri Apr 26 22:08:22 2024: CoMD Ending
* Info: Process finished (host o404, process 325831)
* Info: Process finished (host o404, process 325832)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/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/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714162076/tools/lprof_npsu_run_0 #
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