* 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 278475)
* Info: Process launched (host o401, process 278474)Sat Apr 27 00:15:53 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 -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (56 threads)
Double Precision: true
Run Date/Time: 2024-04-27, 00:15:53
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 00:15:54 2024: Initialization Finished
Sat Apr 27 00:15:54 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 0.0803 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0869 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0871 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0863 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0872 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0877 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0872 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0870 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0864 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0869 4000000
Sat Apr 27 00:16:11 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 17.8572 17.8572 103.45
loop 1 17.2619 17.2619 100.00
timestep 10 1.7261 17.2608 99.99
position 100 0.0060 0.5983 3.47
velocity 200 0.0051 1.0184 5.90
redistribute 101 0.0691 6.9782 40.43
atomHalo 101 0.0349 3.5224 20.41
force 101 0.0859 8.6786 50.28
commHalo 303 0.0065 1.9702 11.41
commReduce 39 0.0024 0.0942 0.55
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 17.8572 1: 17.8584 17.8578 0.0006
loop 0: 17.2619 1: 17.2619 17.2619 0.0000
timestep 0: 17.2608 1: 17.2610 17.2609 0.0001
position 1: 0.5596 0: 0.5983 0.5790 0.0193
velocity 1: 0.9704 0: 1.0184 0.9944 0.0240
redistribute 0: 6.9782 1: 7.1976 7.0879 0.1097
atomHalo 1: 3.0907 0: 3.5224 3.3065 0.2159
force 1: 8.6374 0: 8.6786 8.6580 0.0206
commHalo 1: 0.5993 0: 1.9702 1.2848 0.6854
commReduce 1: 0.0054 0: 0.0942 0.0498 0.0444
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.17 atoms/us
---------------------------------------------------
Sat Apr 27 00:16:11 2024: CoMD Ending
* Info: Process finished (host o401, process 278475)
* Info: Process finished (host o401, process 278474)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/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/gcc_13/oneview_results_1714169749/tools/lprof_npsu_run_0 #
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