Tue Mar 17 12:44:03 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz12.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-611.16.1.el9_7.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/hpcx/2.23/ompi5-aocc-mt/bin/mpicc'
compiler version: 'AMD clang version 17.0.6 (CLANG: AOCC_5.1.0-Build#1994 2025_12_23)'
CFLAGS: '-O3 -march=native -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp=libomp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (96 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:44:03
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 : -1.166063303456, atom count : 4000000
Tue Mar 17 12:44:03 2026: Initialization Finished
Tue Mar 17 12:44:03 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303456 -1.243619295056 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0303 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0354 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0359 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0362 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0365 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0371 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0371 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0371 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0368 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0369 4000000
Tue Mar 17 12:44:10 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303456
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 7.3457 7.3457 102.22
loop 1 7.1862 7.1862 100.00
timestep 10 0.7186 7.1858 99.99
position 100 0.0011 0.1100 1.53
velocity 200 0.0008 0.1586 2.21
redistribute 101 0.0311 3.1405 43.70
atomHalo 101 0.0095 0.9545 13.28
force 101 0.0379 3.8282 53.27
commHalo 303 0.0004 0.1187 1.65
commReduce 39 0.0000 0.0010 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 7.3422 0: 7.3457 7.3440 0.0018
loop 0: 7.1862 1: 7.1862 7.1862 0.0000
timestep 0: 7.1858 1: 7.1861 7.1859 0.0001
position 1: 0.0972 0: 0.1100 0.1036 0.0064
velocity 0: 0.1586 1: 0.1642 0.1614 0.0028
redistribute 0: 3.1405 1: 3.2040 3.1722 0.0318
atomHalo 0: 0.9545 1: 1.1353 1.0449 0.0904
force 1: 3.7609 0: 3.8282 3.7945 0.0336
commHalo 0: 0.1187 1: 0.2994 0.2091 0.0903
commReduce 0: 0.0010 1: 0.0122 0.0066 0.0056
---------------------------------------------------
Average atom update rate: 0.04 us/atom/task
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Average all atom update rate: 0.02 us/atom
---------------------------------------------------
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Average atom rate: 55.66 atoms/us
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Tue Mar 17 12:44:10 2026: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_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=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_test/gmz12.benchmarkcenter.megware.com/177-374-1600/CoMD/run/oneview_runs/defaults/orig/oneview_results_1773741756/tools/lprof_run_0 #
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