* Info: Detected 1 Lprof instances in skylake: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
* Info: Selecting the 'perf-low-ppn' engine for node skylake
* Info: Process launched (host skylake, process 768116)Mon Sep 11 12:05:43 2023: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: skylake
kernel name: 'Linux'
kernel release: '6.4.1-arch2-1'
processor: 'unknown'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'icc: remark #10441: The Intel(R) C++ Compiler Classic (ICC) is deprecated and will be removed from product release in the second half of 2023. The Intel(R) oneAPI DPC++/C++ Compiler (ICX) is the recommended compiler moving forward. Please transition to use this compiler. Use '-diag-disable=10441' to disable this message.'
CFLAGS: '-O3 -march=native -fno-alias -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: false
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2023-09-11, 12:05:43
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
Mon Sep 11 12:05:44 2023: Initialization Finished
Mon Sep 11 12:05:44 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 3.0007 256000
20 20.00 -1.166048444584 -1.208161794319 0.042113349735 325.8035 3.0138 256000
30 30.00 -1.166037581449 -1.186571716246 0.020534134797 158.8592 2.9914 256000
40 40.00 -1.166042139511 -1.183655183678 0.017613044167 136.2606 2.9775 256000
50 50.00 -1.166051731640 -1.193748648207 0.027696916567 214.2729 2.9722 256000
60 60.00 -1.166054642856 -1.202645604514 0.036590961658 283.0803 2.9715 256000
70 70.00 -1.166052104338 -1.204856516141 0.038804411803 300.2044 2.9719 256000
80 80.00 -1.166048785823 -1.203606172709 0.037557386886 290.5569 2.9724 256000
90 90.00 -1.166048047012 -1.203854970624 0.037806923612 292.4874 2.9733 256000
100 100.00 -1.166049848389 -1.206925106266 0.040875257877 316.2251 2.9760 256000
Mon Sep 11 12:07:00 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 77.2728 77.2728 101.22
loop 1 76.3411 76.3411 100.00
timestep 10 7.6341 76.3410 100.00
position 100 0.0019 0.1886 0.25
velocity 200 0.0022 0.4326 0.57
redistribute 101 0.0236 2.3885 3.13
atomHalo 101 0.0105 1.0603 1.39
force 101 0.7335 74.0874 97.05
commHalo 303 0.0008 0.2512 0.33
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: 77.2728 0: 77.2728 77.2728 0.0000
loop 0: 76.3411 0: 76.3411 76.3411 0.0000
timestep 0: 76.3410 0: 76.3410 76.3410 0.0000
position 0: 0.1886 0: 0.1886 0.1886 0.0000
velocity 0: 0.4326 0: 0.4326 0.4326 0.0000
redistribute 0: 2.3885 0: 2.3885 2.3885 0.0000
atomHalo 0: 1.0603 0: 1.0603 1.0603 0.0000
force 0: 74.0874 0: 74.0874 74.0874 0.0000
commHalo 0: 0.2512 0: 0.2512 0.2512 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 2.98 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 2.98 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.34 atoms/us
---------------------------------------------------
Mon Sep 11 12:07:00 2023: CoMD Ending
* Info: Process finished (host skylake, process 768116)
Your experiment path is /home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/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/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0 #
##################################################################################################################################################################################
