* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 11:45:50 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (96 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 11:45:50
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
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 : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
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 : -1.166063303481, atom count : 4000000
Tue Mar 4 11:45:51 2025: Initialization Finished
Tue Mar 4 11:45:51 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303481 -1.243619295081 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0245 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0270 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0266 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0266 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0267 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0268 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0267 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0268 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0266 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0266 4000000
Tue Mar 4 11:46:01 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303481
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 11.0613 11.0613 104.42
loop 1 10.5932 10.5932 100.00
timestep 10 1.0592 10.5920 99.99
position 100 0.0010 0.1007 0.95
velocity 200 0.0009 0.1880 1.77
redistribute 101 0.0348 3.5167 33.20
atomHalo 101 0.0173 1.7439 16.46
force 101 0.0680 6.8684 64.84
commHalo 303 0.0013 0.4069 3.84
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 11.0613 0: 11.0613 11.0613 0.0000
loop 0: 10.5932 0: 10.5932 10.5932 0.0000
timestep 0: 10.5920 0: 10.5920 10.5920 0.0000
position 0: 0.1007 0: 0.1007 0.1007 0.0000
velocity 0: 0.1880 0: 0.1880 0.1880 0.0000
redistribute 0: 3.5167 0: 3.5167 3.5167 0.0000
atomHalo 0: 1.7439 0: 1.7439 1.7439 0.0000
force 0: 6.8684 0: 6.8684 6.8684 0.0000
commHalo 0: 0.4069 0: 0.4069 0.4069 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
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Average all atom update rate: 0.03 us/atom
---------------------------------------------------
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Average atom rate: 37.76 atoms/us
---------------------------------------------------
Tue Mar 4 11:46:02 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/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/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/compilers/gcc_1/oneview_results_1741088748/tools/lprof_npsu_run_0 #
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