* 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 277909)
* Info: Process launched (host o401, process 277910)Sat Apr 27 00:15:09 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 -O3 -xSAPPHIRERAPIDS -flto -g -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, 00:15:09
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 00:15:10 2024: Initialization Finished
Sat Apr 27 00:15:10 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 0.1077 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1054 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1041 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1035 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1033 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1034 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1035 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1035 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1035 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1036 4000000
Sat Apr 27 00:15:31 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 21.5420 21.5420 103.42
loop 1 20.8290 20.8290 100.00
timestep 10 2.0829 20.8285 100.00
position 100 0.0058 0.5836 2.80
velocity 200 0.0053 1.0521 5.05
redistribute 101 0.0874 8.8318 42.40
atomHalo 101 0.0517 5.2254 25.09
force 101 0.1009 10.1863 48.90
commHalo 303 0.0114 3.4489 16.56
commReduce 39 0.0093 0.3643 1.75
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 21.5420 1: 21.5426 21.5423 0.0003
loop 0: 20.8290 1: 20.8290 20.8290 0.0000
timestep 0: 20.8285 1: 20.8287 20.8286 0.0001
position 0: 0.5836 1: 0.5935 0.5886 0.0049
velocity 0: 1.0521 1: 1.0606 1.0563 0.0043
redistribute 1: 6.2108 0: 8.8318 7.5213 1.3105
atomHalo 1: 2.5753 0: 5.2254 3.9004 1.3251
force 0: 10.1863 1: 13.1315 11.6589 1.4726
commHalo 1: 0.7070 0: 3.4489 2.0779 1.3710
commReduce 1: 0.0009 0: 0.3643 0.1826 0.1817
---------------------------------------------------
Average atom update rate: 0.10 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 19.20 atoms/us
---------------------------------------------------
Sat Apr 27 00:15:31 2024: CoMD Ending
* Info: Process finished (host o401, process 277910)
* Info: Process finished (host o401, process 277909)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714169705/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/171-416-7289/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/tools/lprof_npsu_run_0 #
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