* Info: Detected 1 Lprof instances in ip-172-31-68-94: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
* Warning: perf-events measurements are not allowed on node ip-172-31-68-94: selecting the no-perf engine. Try:
sudo sysctl -w kernel.perf_event_paranoid=1 (*)
To persist across reboots:
sudo sh -c 'echo kernel.perf_event_paranoid=1 >> /etc/sysctl.d/local.conf' (*)
(*) requires sudo permissions. If missing, contact administrators.
=1 allows both kernel+user-space measurements (=2: only user-space)
* Warning: The 'no-perf' engine is feature-limited and suffers higher overhead than other engines. It should be used only when perf-events are not available on the running Linux kernel - for instance with WSL1 (Windows Subsystem for Linux version 1) - or when the paranoid level (as displayed by 'sysctl kernel.perf_event_paranoid') cannot be lowered to 2 or less.
* Info: Process launched (host ip-172-31-68-94, process 544326)Wed Oct 18 15:50:15 2023: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-68-94
kernel name: 'Linux'
kernel release: '6.2.0-1013-aws'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.10.0/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 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=clang -fopenmp=libomp'
LDFLAGS: ' '
using MPI: false
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2023-10-18, 15:50:15
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
Wed Oct 18 15:50:15 2023: Initialization Finished
Wed Oct 18 15:50:15 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 0.9698 256000
20 20.00 -1.166048444584 -1.208161794319 0.042113349735 325.8035 1.2810 256000
30 30.00 -1.166037581449 -1.186571716246 0.020534134797 158.8592 1.4448 256000
40 40.00 -1.166042139511 -1.183655183678 0.017613044167 136.2606 1.4905 256000
50 50.00 -1.166051731640 -1.193748648207 0.027696916567 214.2729 1.5014 256000
60 60.00 -1.166054642856 -1.202645604514 0.036590961658 283.0803 1.5001 256000
70 70.00 -1.166052104338 -1.204856516141 0.038804411803 300.2044 1.4941 256000
80 80.00 -1.166048785823 -1.203606172709 0.037557386886 290.5569 1.4861 256000
90 90.00 -1.166048047012 -1.203854970624 0.037806923612 292.4874 1.4776 256000
100 100.00 -1.166049848389 -1.206925106266 0.040875257877 316.2251 1.4660 256000
Wed Oct 18 15:50:51 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 36.4491 36.4491 100.90
loop 1 36.1252 36.1252 100.00
timestep 10 3.6125 36.1251 100.00
position 100 0.0024 0.2363 0.65
velocity 200 0.0011 0.2193 0.61
redistribute 101 0.0146 1.4754 4.08
atomHalo 101 0.0051 0.5126 1.42
force 101 0.3408 34.4216 95.28
commHalo 303 0.0005 0.1497 0.41
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: 36.4491 0: 36.4491 36.4491 0.0000
loop 0: 36.1252 0: 36.1252 36.1252 0.0000
timestep 0: 36.1251 0: 36.1251 36.1251 0.0000
position 0: 0.2363 0: 0.2363 0.2363 0.0000
velocity 0: 0.2193 0: 0.2193 0.2193 0.0000
redistribute 0: 1.4754 0: 1.4754 1.4754 0.0000
atomHalo 0: 0.5126 0: 0.5126 0.5126 0.0000
force 0: 34.4216 0: 34.4216 34.4216 0.0000
commHalo 0: 0.1497 0: 0.1497 0.1497 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 1.41 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 1.41 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.71 atoms/us
---------------------------------------------------
Wed Oct 18 15:50:51 2023: CoMD Ending
* Info: Process finished (host ip-172-31-68-94, process 544326)
* Warning: Restricted access to kernel symbols:
to see kernel functions in profiling results, reprofile as root
or execute sudo sysctl -w kernel.kptr_restrict=0.
To make kptr_restrict=0 persist across reboots:
sudo sh -c "echo kernel.kptr_restrict=0 >> /etc/sysctl.d/local.conf"
Your experiment path is /home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0
To display your profiling results:
##################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/kcamus/qaas_runs/169-764-3754/intel/CoMD/run/oneview_runs/orig/oneview_results_1697644214/tools/lprof_npsu_run_0 #
##################################################################################################################################################################################
