OMP: pid 49997 tid 49997 thread 0 bound to OS proc set {72}
OMP: pid 50000 tid 50000 thread 0 bound to OS proc set {48}
OMP: pid 49994 tid 49994 thread 0 bound to OS proc set {24}
OMP: pid 49992 tid 49992 thread 0 bound to OS proc set {0}
OMP: pid 49993 tid 49993 thread 0 bound to OS proc set {144}
OMP: pid 49991 tid 49991 thread 0 bound to OS proc set {96}
OMP: pid 49996 tid 49996 thread 0 bound to OS proc set {120}
OMP: pid 49990 tid 49990 thread 0 bound to OS proc set {168}
Tue Mar 17 12:19:44 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/2.22/ompi5-ifx-mt/bin/mpicc'
compiler version: 'Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)'
CFLAGS: '-O3 -march=native -DDO_MPI -O3 -mcmodel=medium -march=znver5 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fno-finite-math-only -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:19:44
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
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 : -1.166063303159, atom count : 32000000
Tue Mar 17 12:19:47 2026: Initialization Finished
Tue Mar 17 12:19:47 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303159 -1.243619294759 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648981 -1.233154817498 0.067095168517 519.0715 0.6373 32000000
20 20.00 -1.166048431577 -1.208173842947 0.042125411370 325.8968 0.9272 32000000
30 30.00 -1.166037581951 -1.186576153829 0.020538571877 158.8935 1.0227 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 1.0509 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 1.0576 32000000
60 60.00 -1.166054640401 -1.202662241275 0.036607600874 283.2091 1.0571 32000000
70 70.00 -1.166052133314 -1.204912537670 0.038860404356 300.6375 1.0533 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 1.0491 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 1.0433 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 1.0371 32000000
Tue Mar 17 12:26:24 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303159
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 400.1801 400.1801 100.69
loop 1 397.4300 397.4300 100.00
timestep 10 39.7429 397.4295 100.00
position 100 0.0255 2.5506 0.64
velocity 200 0.0380 7.6065 1.91
redistribute 101 0.1463 14.7808 3.72
atomHalo 101 0.0324 3.2745 0.82
force 101 3.7041 374.1139 94.13
commHalo 303 0.0079 2.4034 0.60
commReduce 39 0.0068 0.2644 0.07
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 7: 400.1793 3: 400.1806 400.1800 0.0004
loop 0: 397.4300 1: 397.4300 397.4300 0.0000
timestep 0: 397.4295 1: 397.4297 397.4297 0.0001
position 7: 2.5345 1: 2.5510 2.5448 0.0053
velocity 3: 7.6055 2: 7.6614 7.6289 0.0203
redistribute 6: 12.9761 1: 15.4502 14.0880 0.8395
atomHalo 6: 1.5312 1: 3.9556 2.6355 0.8403
force 1: 373.3252 6: 376.0818 374.8579 0.9401
commHalo 6: 0.6627 1: 3.0693 1.7606 0.8338
commReduce 6: 0.0530 1: 0.3758 0.1933 0.1073
---------------------------------------------------
Average atom update rate: 0.99 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.12 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 8.05 atoms/us
---------------------------------------------------
Tue Mar 17 12:26:24 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_0
To display your profiling results:
############################################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
############################################################################################################################################################################################################################################
# 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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_0 #
############################################################################################################################################################################################################################################
OMP: pid 50145 tid 50145 thread 0 bound to OS proc set {144}
OMP: pid 50145 tid 50260 thread 5 bound to OS proc set {159}
OMP: pid 50145 tid 50218 thread 1 bound to OS proc set {147}
OMP: pid 50145 tid 50223 thread 2 bound to OS proc set {150}
OMP: pid 50155 tid 50155 thread 0 bound to OS proc set {72}
OMP: pid 50155 tid 50263 thread 5 bound to OS proc set {87}
OMP: pid 50155 tid 50220 thread 1 bound to OS proc set {75}
OMP: pid 50155 tid 50250 thread 4 bound to OS proc set {84}
OMP: pid 50145 tid 50234 thread 3 bound to OS proc set {153}
OMP: pid 50145 tid 50245 thread 4 bound to OS proc set {156}
OMP: pid 50145 tid 50268 thread 6 bound to OS proc set {162}
OMP: pid 50145 tid 50275 thread 7 bound to OS proc set {165}
OMP: pid 50144 tid 50144 thread 0 bound to OS proc set {120}
OMP: pid 50144 tid 50239 thread 3 bound to OS proc set {129}
OMP: pid 50144 tid 50267 thread 5 bound to OS proc set {135}
OMP: pid 50155 tid 50229 thread 2 bound to OS proc set {78}
OMP: pid 50155 tid 50269 thread 6 bound to OS proc set {90}
OMP: pid 50155 tid 50237 thread 3 bound to OS proc set {81}
OMP: pid 50144 tid 50219 thread 1 bound to OS proc set {123}
OMP: pid 50144 tid 50228 thread 2 bound to OS proc set {126}
OMP: pid 50144 tid 50253 thread 4 bound to OS proc set {132}
OMP: pid 50144 tid 50278 thread 6 bound to OS proc set {138}
OMP: pid 50155 tid 50277 thread 7 bound to OS proc set {93}
OMP: pid 50144 tid 50279 thread 7 bound to OS proc set {141}
OMP: pid 50152 tid 50152 thread 0 bound to OS proc set {168}
OMP: pid 50152 tid 50221 thread 1 bound to OS proc set {171}
OMP: pid 50152 tid 50230 thread 2 bound to OS proc set {174}
OMP: pid 50152 tid 50276 thread 5 bound to OS proc set {183}
OMP: pid 50152 tid 50280 thread 6 bound to OS proc set {186}
OMP: pid 50152 tid 50257 thread 4 bound to OS proc set {180}
OMP: pid 50152 tid 50242 thread 3 bound to OS proc set {177}
OMP: pid 50152 tid 50285 thread 7 bound to OS proc set {189}
OMP: pid 50146 tid 50146 thread 0 bound to OS proc set {48}
OMP: pid 50146 tid 50226 thread 1 bound to OS proc set {51}
OMP: pid 50146 tid 50286 thread 5 bound to OS proc set {63}
OMP: pid 50146 tid 50256 thread 3 bound to OS proc set {57}
OMP: pid 50146 tid 50241 thread 2 bound to OS proc set {54}
OMP: pid 50146 tid 50274 thread 4 bound to OS proc set {60}
OMP: pid 50146 tid 50290 thread 6 bound to OS proc set {66}
OMP: pid 50146 tid 50291 thread 7 bound to OS proc set {69}
OMP: pid 50158 tid 50158 thread 0 bound to OS proc set {0}
OMP: pid 50147 tid 50147 thread 0 bound to OS proc set {96}
OMP: pid 50147 tid 50231 thread 1 bound to OS proc set {99}
OMP: pid 50147 tid 50300 thread 6 bound to OS proc set {114}
OMP: pid 50158 tid 50244 thread 1 bound to OS proc set {3}
OMP: pid 50158 tid 50270 thread 2 bound to OS proc set {6}
OMP: pid 50158 tid 50299 thread 5 bound to OS proc set {15}
OMP: pid 50158 tid 50293 thread 4 bound to OS proc set {12}
OMP: pid 50158 tid 50289 thread 3 bound to OS proc set {9}
OMP: pid 50158 tid 50301 thread 6 bound to OS proc set {18}
OMP: pid 50147 tid 50297 thread 5 bound to OS proc set {111}
OMP: pid 50147 tid 50252 thread 2 bound to OS proc set {102}
OMP: pid 50147 tid 50273 thread 3 bound to OS proc set {105}
OMP: pid 50147 tid 50287 thread 4 bound to OS proc set {108}
OMP: pid 50147 tid 50303 thread 7 bound to OS proc set {117}
OMP: pid 50150 tid 50150 thread 0 bound to OS proc set {24}
OMP: pid 50150 tid 50298 thread 5 bound to OS proc set {39}
OMP: pid 50150 tid 50233 thread 1 bound to OS proc set {27}
OMP: pid 50150 tid 50272 thread 3 bound to OS proc set {33}
OMP: pid 50150 tid 50251 thread 2 bound to OS proc set {30}
OMP: pid 50150 tid 50288 thread 4 bound to OS proc set {36}
OMP: pid 50150 tid 50302 thread 6 bound to OS proc set {42}
OMP: pid 50150 tid 50305 thread 7 bound to OS proc set {45}
OMP: pid 50158 tid 50304 thread 7 bound to OS proc set {21}
Tue Mar 17 12:26:30 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/2.22/ompi5-ifx-mt/bin/mpicc'
compiler version: 'Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)'
CFLAGS: '-O3 -march=native -DDO_MPI -O3 -mcmodel=medium -march=znver5 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fno-finite-math-only -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (8 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:26:30
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
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 : -1.166063303067, atom count : 32000000
Tue Mar 17 12:26:31 2026: Initialization Finished
Tue Mar 17 12:26:31 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303067 -1.243619294667 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0951 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.1326 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.1430 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.1471 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.1484 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.1482 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.1477 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.1470 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.1461 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.1453 32000000
Tue Mar 17 12:27:27 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303067
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 56.5945 56.5945 101.03
loop 1 56.0196 56.0196 100.00
timestep 10 5.6019 56.0191 100.00
position 100 0.0047 0.4683 0.84
velocity 200 0.0059 1.1881 2.12
redistribute 101 0.0573 5.7887 10.33
atomHalo 101 0.0129 1.3068 2.33
force 101 0.4834 48.8266 87.16
commHalo 303 0.0014 0.4301 0.77
commReduce 39 0.0010 0.0390 0.07
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 4: 56.5925 6: 56.5952 56.5946 0.0008
loop 0: 56.0196 1: 56.0196 56.0196 0.0000
timestep 0: 56.0191 1: 56.0193 56.0193 0.0001
position 6: 0.4600 0: 0.4683 0.4631 0.0024
velocity 1: 1.1820 0: 1.1881 1.1852 0.0021
redistribute 3: 5.5894 4: 5.8371 5.7297 0.0767
atomHalo 3: 1.1316 4: 1.3924 1.2656 0.0753
force 4: 48.7790 3: 49.0501 48.9000 0.0845
commHalo 3: 0.2520 4: 0.5002 0.3773 0.0741
commReduce 7: 0.0191 4: 0.0459 0.0341 0.0087
---------------------------------------------------
Average atom update rate: 0.14 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.02 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 57.12 atoms/us
---------------------------------------------------
Tue Mar 17 12:27:27 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1
To display your profiling results:
############################################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
############################################################################################################################################################################################################################################
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_1 #
############################################################################################################################################################################################################################################
OMP: pid 50380 tid 50380 thread 0 bound to OS proc set {72}
OMP: pid 50380 tid 50454 thread 1 bound to OS proc set {74}
OMP: pid 50380 tid 50461 thread 2 bound to OS proc set {76}
OMP: pid 50380 tid 50558 thread 9 bound to OS proc set {90}
OMP: pid 50380 tid 50540 thread 8 bound to OS proc set {88}
OMP: pid 50389 tid 50389 thread 0 bound to OS proc set {144}
OMP: pid 50389 tid 50465 thread 2 bound to OS proc set {148}
OMP: pid 50389 tid 50574 thread 10 bound to OS proc set {164}
OMP: pid 50389 tid 50456 thread 1 bound to OS proc set {146}
OMP: pid 50389 tid 50535 thread 7 bound to OS proc set {158}
OMP: pid 50389 tid 50523 thread 6 bound to OS proc set {156}
OMP: pid 50380 tid 50487 thread 4 bound to OS proc set {80}
OMP: pid 50380 tid 50512 thread 6 bound to OS proc set {84}
OMP: pid 50380 tid 50525 thread 7 bound to OS proc set {86}
OMP: pid 50380 tid 50479 thread 3 bound to OS proc set {78}
OMP: pid 50380 tid 50500 thread 5 bound to OS proc set {82}
OMP: pid 50380 tid 50565 thread 10 bound to OS proc set {92}
OMP: pid 50380 tid 50573 thread 11 bound to OS proc set {94}
OMP: pid 50382 tid 50382 thread 0 bound to OS proc set {96}
OMP: pid 50382 tid 50576 thread 10 bound to OS proc set {116}
OMP: pid 50382 tid 50458 thread 1 bound to OS proc set {98}
OMP: pid 50382 tid 50542 thread 7 bound to OS proc set {110}
OMP: pid 50382 tid 50569 thread 9 bound to OS proc set {114}
OMP: pid 50382 tid 50469 thread 2 bound to OS proc set {100}
OMP: pid 50382 tid 50482 thread 3 bound to OS proc set {102}
OMP: pid 50382 tid 50552 thread 8 bound to OS proc set {112}
OMP: pid 50381 tid 50381 thread 0 bound to OS proc set {168}
OMP: pid 50381 tid 50460 thread 1 bound to OS proc set {170}
OMP: pid 50381 tid 50476 thread 2 bound to OS proc set {172}
OMP: pid 50381 tid 50545 thread 7 bound to OS proc set {182}
OMP: pid 50381 tid 50578 thread 10 bound to OS proc set {188}
OMP: pid 50381 tid 50505 thread 4 bound to OS proc set {176}
OMP: pid 50381 tid 50490 thread 3 bound to OS proc set {174}
OMP: pid 50389 tid 50551 thread 8 bound to OS proc set {160}
OMP: pid 50389 tid 50507 thread 5 bound to OS proc set {154}
OMP: pid 50389 tid 50489 thread 4 bound to OS proc set {152}
OMP: pid 50389 tid 50474 thread 3 bound to OS proc set {150}
OMP: pid 50389 tid 50563 thread 9 bound to OS proc set {162}
OMP: pid 50389 tid 50581 thread 11 bound to OS proc set {166}
OMP: pid 50384 tid 50384 thread 0 bound to OS proc set {0}
OMP: pid 50384 tid 50466 thread 2 bound to OS proc set {4}
OMP: pid 50384 tid 50455 thread 1 bound to OS proc set {2}
OMP: pid 50384 tid 50510 thread 5 bound to OS proc set {10}
OMP: pid 50384 tid 50543 thread 7 bound to OS proc set {14}
OMP: pid 50384 tid 50493 thread 4 bound to OS proc set {8}
OMP: pid 50384 tid 50480 thread 3 bound to OS proc set {6}
OMP: pid 50384 tid 50557 thread 8 bound to OS proc set {16}
OMP: pid 50384 tid 50571 thread 9 bound to OS proc set {18}
OMP: pid 50382 tid 50494 thread 4 bound to OS proc set {104}
OMP: pid 50382 tid 50511 thread 5 bound to OS proc set {106}
OMP: pid 50382 tid 50528 thread 6 bound to OS proc set {108}
OMP: pid 50382 tid 50585 thread 11 bound to OS proc set {118}
OMP: pid 50381 tid 50572 thread 9 bound to OS proc set {186}
OMP: pid 50381 tid 50559 thread 8 bound to OS proc set {184}
OMP: pid 50381 tid 50530 thread 6 bound to OS proc set {180}
OMP: pid 50381 tid 50518 thread 5 bound to OS proc set {178}
OMP: pid 50381 tid 50583 thread 11 bound to OS proc set {190}
OMP: pid 50384 tid 50529 thread 6 bound to OS proc set {12}
OMP: pid 50384 tid 50579 thread 10 bound to OS proc set {20}
OMP: pid 50384 tid 50584 thread 11 bound to OS proc set {22}
OMP: pid 50383 tid 50383 thread 0 bound to OS proc set {120}
OMP: pid 50383 tid 50468 thread 2 bound to OS proc set {124}
OMP: pid 50383 tid 50457 thread 1 bound to OS proc set {122}
OMP: pid 50383 tid 50539 thread 6 bound to OS proc set {132}
OMP: pid 50383 tid 50588 thread 10 bound to OS proc set {140}
OMP: pid 50383 tid 50582 thread 9 bound to OS proc set {138}
OMP: pid 50383 tid 50555 thread 7 bound to OS proc set {134}
OMP: pid 50383 tid 50570 thread 8 bound to OS proc set {136}
OMP: pid 50383 tid 50483 thread 3 bound to OS proc set {126}
OMP: pid 50383 tid 50517 thread 5 bound to OS proc set {130}
OMP: pid 50383 tid 50499 thread 4 bound to OS proc set {128}
OMP: pid 50383 tid 50592 thread 11 bound to OS proc set {142}
OMP: pid 50392 tid 50392 thread 0 bound to OS proc set {24}
OMP: pid 50392 tid 50473 thread 1 bound to OS proc set {26}
OMP: pid 50392 tid 50597 thread 9 bound to OS proc set {42}
OMP: pid 50392 tid 50532 thread 4 bound to OS proc set {32}
OMP: pid 50392 tid 50589 thread 7 bound to OS proc set {38}
OMP: pid 50392 tid 50513 thread 3 bound to OS proc set {30}
OMP: pid 50392 tid 50495 thread 2 bound to OS proc set {28}
OMP: pid 50392 tid 50556 thread 5 bound to OS proc set {34}
OMP: pid 50392 tid 50577 thread 6 bound to OS proc set {36}
OMP: pid 50392 tid 50601 thread 11 bound to OS proc set {46}
OMP: pid 50392 tid 50594 thread 8 bound to OS proc set {40}
OMP: pid 50387 tid 50387 thread 0 bound to OS proc set {48}
OMP: pid 50387 tid 50501 thread 2 bound to OS proc set {52}
OMP: pid 50387 tid 50599 thread 8 bound to OS proc set {64}
OMP: pid 50387 tid 50478 thread 1 bound to OS proc set {50}
OMP: pid 50392 tid 50600 thread 10 bound to OS proc set {44}
OMP: pid 50387 tid 50595 thread 7 bound to OS proc set {62}
OMP: pid 50387 tid 50590 thread 6 bound to OS proc set {60}
OMP: pid 50387 tid 50604 thread 10 bound to OS proc set {68}
OMP: pid 50387 tid 50544 thread 4 bound to OS proc set {56}
OMP: pid 50387 tid 50603 thread 9 bound to OS proc set {66}
OMP: pid 50387 tid 50520 thread 3 bound to OS proc set {54}
OMP: pid 50387 tid 50568 thread 5 bound to OS proc set {58}
OMP: pid 50387 tid 50605 thread 11 bound to OS proc set {70}
Tue Mar 17 12:27:33 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/2.22/ompi5-ifx-mt/bin/mpicc'
compiler version: 'Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)'
CFLAGS: '-O3 -march=native -DDO_MPI -O3 -mcmodel=medium -march=znver5 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fno-finite-math-only -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (12 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:27:33
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
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 : -1.166063303468, atom count : 32000000
Tue Mar 17 12:27:34 2026: Initialization Finished
Tue Mar 17 12:27:34 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303468 -1.243619295068 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0737 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.1011 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.1081 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.1103 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.1109 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.1108 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.1106 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.1102 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.1096 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.1094 32000000
Tue Mar 17 12:28:16 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303468
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 42.6751 42.6751 101.15
loop 1 42.1903 42.1903 100.00
timestep 10 4.2190 42.1896 100.00
position 100 0.0041 0.4067 0.96
velocity 200 0.0047 0.9389 2.23
redistribute 101 0.0573 5.7862 13.71
atomHalo 101 0.0162 1.6363 3.88
force 101 0.3485 35.1989 83.43
commHalo 303 0.0025 0.7596 1.80
commReduce 39 0.0022 0.0870 0.21
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 2: 42.6745 3: 42.6752 42.6749 0.0002
loop 0: 42.1903 1: 42.1903 42.1903 0.0000
timestep 0: 42.1896 1: 42.1898 42.1898 0.0001
position 7: 0.3933 0: 0.4067 0.3995 0.0044
velocity 3: 0.9369 7: 0.9452 0.9418 0.0026
redistribute 5: 5.2543 0: 5.7862 5.5508 0.2019
atomHalo 5: 1.0856 0: 1.6363 1.3813 0.2078
force 0: 35.1989 5: 35.8072 35.4772 0.2286
commHalo 5: 0.1805 0: 0.7596 0.4865 0.2101
commReduce 5: 0.0085 0: 0.0870 0.0473 0.0270
---------------------------------------------------
Average atom update rate: 0.11 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 75.85 atoms/us
---------------------------------------------------
Tue Mar 17 12:28:16 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2
To display your profiling results:
############################################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
############################################################################################################################################################################################################################################
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_2 #
############################################################################################################################################################################################################################################
OMP: pid 50676 tid 50676 thread 0 bound to OS proc set {120}
OMP: pid 50676 tid 50752 thread 2 bound to OS proc set {123}
OMP: pid 50676 tid 50748 thread 1 bound to OS proc set {313}
OMP: pid 50675 tid 50675 thread 0 bound to OS proc set {168}
OMP: pid 50675 tid 50753 thread 2 bound to OS proc set {171}
OMP: pid 50675 tid 50759 thread 3 bound to OS proc set {364}
OMP: pid 50675 tid 50766 thread 4 bound to OS proc set {174}
OMP: pid 50675 tid 50777 thread 5 bound to OS proc set {367}
OMP: pid 50676 tid 50771 thread 5 bound to OS proc set {319}
OMP: pid 50676 tid 50764 thread 4 bound to OS proc set {126}
OMP: pid 50675 tid 50836 thread 11 bound to OS proc set {376}
OMP: pid 50675 tid 50747 thread 1 bound to OS proc set {361}
OMP: pid 50675 tid 50866 thread 14 bound to OS proc set {189}
OMP: pid 50675 tid 50862 thread 13 bound to OS proc set {379}
OMP: pid 50676 tid 50802 thread 9 bound to OS proc set {325}
OMP: pid 50676 tid 50816 thread 10 bound to OS proc set {135}
OMP: pid 50676 tid 50789 thread 8 bound to OS proc set {132}
OMP: pid 50676 tid 50776 thread 6 bound to OS proc set {129}
OMP: pid 50676 tid 50864 thread 14 bound to OS proc set {141}
OMP: pid 50676 tid 50855 thread 13 bound to OS proc set {331}
OMP: pid 50676 tid 50756 thread 3 bound to OS proc set {316}
OMP: pid 50675 tid 50827 thread 10 bound to OS proc set {183}
OMP: pid 50675 tid 50849 thread 12 bound to OS proc set {186}
OMP: pid 50675 tid 50786 thread 6 bound to OS proc set {177}
OMP: pid 50675 tid 50807 thread 8 bound to OS proc set {180}
OMP: pid 50676 tid 50828 thread 11 bound to OS proc set {328}
OMP: pid 50676 tid 50784 thread 7 bound to OS proc set {322}
OMP: pid 50676 tid 50844 thread 12 bound to OS proc set {138}
OMP: pid 50676 tid 50874 thread 15 bound to OS proc set {334}
OMP: pid 50675 tid 50818 thread 9 bound to OS proc set {373}
OMP: pid 50675 tid 50800 thread 7 bound to OS proc set {370}
OMP: pid 50675 tid 50873 thread 15 bound to OS proc set {382}
OMP: pid 50685 tid 50685 thread 0 bound to OS proc set {0}
OMP: pid 50685 tid 50778 thread 4 bound to OS proc set {6}
OMP: pid 50685 tid 50794 thread 5 bound to OS proc set {199}
OMP: pid 50685 tid 50762 thread 2 bound to OS proc set {3}
OMP: pid 50685 tid 50754 thread 1 bound to OS proc set {193}
OMP: pid 50685 tid 50770 thread 3 bound to OS proc set {196}
OMP: pid 50685 tid 50826 thread 7 bound to OS proc set {202}
OMP: pid 50685 tid 50865 thread 10 bound to OS proc set {15}
OMP: pid 50685 tid 50810 thread 6 bound to OS proc set {9}
OMP: pid 50685 tid 50899 thread 13 bound to OS proc set {211}
OMP: pid 50674 tid 50674 thread 0 bound to OS proc set {72}
OMP: pid 50685 tid 50838 thread 8 bound to OS proc set {12}
OMP: pid 50685 tid 50850 thread 9 bound to OS proc set {205}
OMP: pid 50674 tid 50808 thread 6 bound to OS proc set {81}
OMP: pid 50674 tid 50846 thread 9 bound to OS proc set {277}
OMP: pid 50674 tid 50751 thread 1 bound to OS proc set {265}
OMP: pid 50674 tid 50760 thread 2 bound to OS proc set {75}
OMP: pid 50674 tid 50858 thread 10 bound to OS proc set {87}
OMP: pid 50685 tid 50902 thread 14 bound to OS proc set {21}
OMP: pid 50685 tid 50881 thread 11 bound to OS proc set {208}
OMP: pid 50685 tid 50889 thread 12 bound to OS proc set {18}
OMP: pid 50674 tid 50783 thread 4 bound to OS proc set {78}
OMP: pid 50674 tid 50795 thread 5 bound to OS proc set {271}
OMP: pid 50674 tid 50772 thread 3 bound to OS proc set {268}
OMP: pid 50685 tid 50906 thread 15 bound to OS proc set {214}
OMP: pid 50674 tid 50903 thread 14 bound to OS proc set {93}
OMP: pid 50674 tid 50883 thread 12 bound to OS proc set {90}
OMP: pid 50674 tid 50897 thread 13 bound to OS proc set {283}
OMP: pid 50674 tid 50831 thread 8 bound to OS proc set {84}
OMP: pid 50674 tid 50821 thread 7 bound to OS proc set {274}
OMP: pid 50674 tid 50872 thread 11 bound to OS proc set {280}
OMP: pid 50674 tid 50912 thread 15 bound to OS proc set {286}
OMP: pid 50679 tid 50679 thread 0 bound to OS proc set {96}
OMP: pid 50679 tid 50799 thread 2 bound to OS proc set {99}
OMP: pid 50679 tid 50863 thread 5 bound to OS proc set {295}
OMP: pid 50679 tid 50819 thread 3 bound to OS proc set {292}
OMP: pid 50679 tid 50840 thread 4 bound to OS proc set {102}
OMP: pid 50679 tid 50928 thread 11 bound to OS proc set {304}
OMP: pid 50679 tid 50935 thread 12 bound to OS proc set {114}
OMP: pid 50679 tid 50781 thread 1 bound to OS proc set {289}
OMP: pid 50679 tid 50921 thread 10 bound to OS proc set {111}
OMP: pid 50679 tid 50914 thread 9 bound to OS proc set {301}
OMP: pid 50679 tid 50884 thread 6 bound to OS proc set {105}
OMP: pid 50679 tid 50944 thread 13 bound to OS proc set {307}
OMP: pid 50679 tid 50895 thread 7 bound to OS proc set {298}
OMP: pid 50679 tid 50904 thread 8 bound to OS proc set {108}
OMP: pid 50679 tid 50949 thread 14 bound to OS proc set {117}
OMP: pid 50679 tid 50950 thread 15 bound to OS proc set {310}
OMP: pid 50673 tid 50673 thread 0 bound to OS proc set {144}
OMP: pid 50673 tid 50797 thread 2 bound to OS proc set {147}
OMP: pid 50673 tid 50922 thread 10 bound to OS proc set {159}
OMP: pid 50673 tid 50913 thread 9 bound to OS proc set {349}
OMP: pid 50673 tid 50780 thread 1 bound to OS proc set {337}
OMP: pid 50673 tid 50860 thread 5 bound to OS proc set {343}
OMP: pid 50673 tid 50822 thread 3 bound to OS proc set {340}
OMP: pid 50673 tid 50845 thread 4 bound to OS proc set {150}
OMP: pid 50673 tid 50951 thread 14 bound to OS proc set {165}
OMP: pid 50673 tid 50894 thread 8 bound to OS proc set {156}
OMP: pid 50673 tid 50871 thread 6 bound to OS proc set {153}
OMP: pid 50673 tid 50948 thread 13 bound to OS proc set {355}
OMP: pid 50673 tid 50882 thread 7 bound to OS proc set {346}
OMP: pid 50673 tid 50939 thread 12 bound to OS proc set {162}
OMP: pid 50673 tid 50931 thread 11 bound to OS proc set {352}
OMP: pid 50673 tid 50954 thread 15 bound to OS proc set {358}
OMP: pid 50681 tid 50681 thread 0 bound to OS proc set {24}
OMP: pid 50681 tid 50809 thread 2 bound to OS proc set {27}
OMP: pid 50681 tid 50919 thread 9 bound to OS proc set {229}
OMP: pid 50681 tid 50911 thread 8 bound to OS proc set {36}
OMP: pid 50681 tid 50877 thread 5 bound to OS proc set {223}
OMP: pid 50681 tid 50787 thread 1 bound to OS proc set {217}
OMP: pid 50681 tid 50957 thread 14 bound to OS proc set {45}
OMP: pid 50681 tid 50861 thread 4 bound to OS proc set {30}
OMP: pid 50687 tid 50687 thread 0 bound to OS proc set {48}
OMP: pid 50687 tid 50820 thread 2 bound to OS proc set {51}
OMP: pid 50687 tid 50890 thread 5 bound to OS proc set {247}
OMP: pid 50687 tid 50792 thread 1 bound to OS proc set {241}
OMP: pid 50681 tid 50927 thread 10 bound to OS proc set {39}
OMP: pid 50681 tid 50835 thread 3 bound to OS proc set {220}
OMP: pid 50681 tid 50936 thread 11 bound to OS proc set {232}
OMP: pid 50681 tid 50956 thread 13 bound to OS proc set {235}
OMP: pid 50681 tid 50946 thread 12 bound to OS proc set {42}
OMP: pid 50681 tid 50888 thread 6 bound to OS proc set {33}
OMP: pid 50687 tid 50940 thread 10 bound to OS proc set {63}
OMP: pid 50687 tid 50932 thread 9 bound to OS proc set {253}
OMP: pid 50687 tid 50870 thread 4 bound to OS proc set {54}
OMP: pid 50687 tid 50843 thread 3 bound to OS proc set {244}
OMP: pid 50681 tid 50900 thread 7 bound to OS proc set {226}
OMP: pid 50681 tid 50960 thread 15 bound to OS proc set {238}
OMP: pid 50687 tid 50961 thread 14 bound to OS proc set {69}
OMP: pid 50687 tid 50947 thread 11 bound to OS proc set {256}
OMP: pid 50687 tid 50926 thread 8 bound to OS proc set {60}
OMP: pid 50687 tid 50909 thread 6 bound to OS proc set {57}
OMP: pid 50687 tid 50917 thread 7 bound to OS proc set {250}
OMP: pid 50687 tid 50955 thread 12 bound to OS proc set {66}
OMP: pid 50687 tid 50959 thread 13 bound to OS proc set {259}
OMP: pid 50687 tid 50962 thread 15 bound to OS proc set {262}
Tue Mar 17 12:28:22 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/2.22/ompi5-ifx-mt/bin/mpicc'
compiler version: 'Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)'
CFLAGS: '-O3 -march=native -DDO_MPI -O3 -mcmodel=medium -march=znver5 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fno-finite-math-only -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:28:22
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
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 : -1.166063303663, atom count : 32000000
Tue Mar 17 12:28:22 2026: Initialization Finished
Tue Mar 17 12:28:22 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303663 -1.243619295263 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0614 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0834 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0890 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0914 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0922 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0922 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0920 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0916 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0912 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0909 32000000
Tue Mar 17 12:28:57 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303663
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 35.4577 35.4577 101.27
loop 1 35.0146 35.0146 100.00
timestep 10 3.5014 35.0140 100.00
position 100 0.0036 0.3562 1.02
velocity 200 0.0041 0.8258 2.36
redistribute 101 0.0563 5.6838 16.23
atomHalo 101 0.0163 1.6425 4.69
force 101 0.2800 28.2784 80.76
commHalo 303 0.0024 0.7347 2.10
commReduce 39 0.0015 0.0602 0.17
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 4: 35.4548 7: 35.4581 35.4571 0.0010
loop 0: 35.0146 1: 35.0146 35.0146 0.0000
timestep 0: 35.0140 1: 35.0142 35.0142 0.0001
position 6: 0.3539 4: 0.3585 0.3565 0.0013
velocity 1: 0.8068 0: 0.8258 0.8135 0.0061
redistribute 6: 5.2283 0: 5.6838 5.4642 0.1923
atomHalo 6: 1.1073 0: 1.6425 1.3965 0.2264
force 0: 28.2784 6: 28.8079 28.5349 0.2190
commHalo 6: 0.1841 0: 0.7347 0.4865 0.2318
commReduce 5: 0.0090 1: 0.0651 0.0382 0.0237
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 91.39 atoms/us
---------------------------------------------------
Tue Mar 17 12:28:57 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3
To display your profiling results:
############################################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
############################################################################################################################################################################################################################################
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_3 #
############################################################################################################################################################################################################################################
OMP: pid 51044 tid 51044 thread 0 bound to OS proc set {144}
OMP: pid 51044 tid 51130 thread 2 bound to OS proc set {146}
OMP: pid 51044 tid 51169 thread 5 bound to OS proc set {150}
OMP: pid 51044 tid 51278 thread 13 bound to OS proc set {351}
OMP: pid 51044 tid 51115 thread 1 bound to OS proc set {145}
OMP: pid 51044 tid 51176 thread 6 bound to OS proc set {151}
OMP: pid 51044 tid 51236 thread 10 bound to OS proc set {156}
OMP: pid 51044 tid 51145 thread 3 bound to OS proc set {339}
OMP: pid 51044 tid 51248 thread 11 bound to OS proc set {157}
OMP: pid 51044 tid 51343 thread 17 bound to OS proc set {356}
OMP: pid 51044 tid 51262 thread 12 bound to OS proc set {350}
OMP: pid 51044 tid 51349 thread 18 bound to OS proc set {166}
OMP: pid 51044 tid 51329 thread 16 bound to OS proc set {355}
OMP: pid 51044 tid 51156 thread 4 bound to OS proc set {340}
OMP: pid 51044 tid 51221 thread 9 bound to OS proc set {155}
OMP: pid 51044 tid 51192 thread 7 bound to OS proc set {344}
OMP: pid 51044 tid 51295 thread 14 bound to OS proc set {161}
OMP: pid 51044 tid 51202 thread 8 bound to OS proc set {345}
OMP: pid 51044 tid 51311 thread 15 bound to OS proc set {162}
OMP: pid 51044 tid 51355 thread 19 bound to OS proc set {167}
OMP: pid 51037 tid 51037 thread 0 bound to OS proc set {168}
OMP: pid 51037 tid 51117 thread 2 bound to OS proc set {170}
OMP: pid 51037 tid 51131 thread 3 bound to OS proc set {363}
OMP: pid 51037 tid 51110 thread 1 bound to OS proc set {169}
OMP: pid 51037 tid 51165 thread 5 bound to OS proc set {174}
OMP: pid 51037 tid 51184 thread 6 bound to OS proc set {175}
OMP: pid 51037 tid 51147 thread 4 bound to OS proc set {364}
OMP: pid 51037 tid 51283 thread 12 bound to OS proc set {374}
OMP: pid 51037 tid 51296 thread 13 bound to OS proc set {375}
OMP: pid 51037 tid 51205 thread 7 bound to OS proc set {368}
OMP: pid 51037 tid 51357 thread 17 bound to OS proc set {380}
OMP: pid 51037 tid 51362 thread 18 bound to OS proc set {190}
OMP: pid 51037 tid 51266 thread 11 bound to OS proc set {181}
OMP: pid 51037 tid 51235 thread 9 bound to OS proc set {179}
OMP: pid 51037 tid 51220 thread 8 bound to OS proc set {369}
OMP: pid 51037 tid 51254 thread 10 bound to OS proc set {180}
OMP: pid 51037 tid 51346 thread 16 bound to OS proc set {379}
OMP: pid 51037 tid 51328 thread 15 bound to OS proc set {186}
OMP: pid 51039 tid 51039 thread 0 bound to OS proc set {24}
OMP: pid 51039 tid 51174 thread 5 bound to OS proc set {30}
OMP: pid 51039 tid 51126 thread 2 bound to OS proc set {26}
OMP: pid 51039 tid 51292 thread 12 bound to OS proc set {230}
OMP: pid 51039 tid 51309 thread 13 bound to OS proc set {231}
OMP: pid 51039 tid 51139 thread 3 bound to OS proc set {219}
OMP: pid 51039 tid 51114 thread 1 bound to OS proc set {25}
OMP: pid 51039 tid 51371 thread 18 bound to OS proc set {46}
OMP: pid 51048 tid 51048 thread 0 bound to OS proc set {48}
OMP: pid 51048 tid 51187 thread 5 bound to OS proc set {54}
OMP: pid 51048 tid 51209 thread 6 bound to OS proc set {55}
OMP: pid 51048 tid 51129 thread 2 bound to OS proc set {50}
OMP: pid 51048 tid 51150 thread 3 bound to OS proc set {243}
OMP: pid 51048 tid 51167 thread 4 bound to OS proc set {244}
OMP: pid 51048 tid 51113 thread 1 bound to OS proc set {49}
OMP: pid 51048 tid 51314 thread 13 bound to OS proc set {255}
OMP: pid 51048 tid 51299 thread 12 bound to OS proc set {254}
OMP: pid 51048 tid 51224 thread 7 bound to OS proc set {248}
OMP: pid 51037 tid 51312 thread 14 bound to OS proc set {185}
OMP: pid 51037 tid 51366 thread 19 bound to OS proc set {191}
OMP: pid 51039 tid 51239 thread 9 bound to OS proc set {35}
OMP: pid 51039 tid 51274 thread 11 bound to OS proc set {37}
OMP: pid 51039 tid 51364 thread 17 bound to OS proc set {236}
OMP: pid 51039 tid 51195 thread 6 bound to OS proc set {31}
OMP: pid 51039 tid 51208 thread 7 bound to OS proc set {224}
OMP: pid 51039 tid 51157 thread 4 bound to OS proc set {220}
OMP: pid 51039 tid 51353 thread 16 bound to OS proc set {235}
OMP: pid 51039 tid 51340 thread 15 bound to OS proc set {42}
OMP: pid 51039 tid 51256 thread 10 bound to OS proc set {36}
OMP: pid 51039 tid 51222 thread 8 bound to OS proc set {225}
OMP: pid 51039 tid 51326 thread 14 bound to OS proc set {41}
OMP: pid 51039 tid 51374 thread 19 bound to OS proc set {47}
OMP: pid 51045 tid 51045 thread 0 bound to OS proc set {96}
OMP: pid 51045 tid 51166 thread 5 bound to OS proc set {102}
OMP: pid 51045 tid 51135 thread 3 bound to OS proc set {291}
OMP: pid 51045 tid 51149 thread 4 bound to OS proc set {292}
OMP: pid 51045 tid 51183 thread 6 bound to OS proc set {103}
OMP: pid 51045 tid 51323 thread 15 bound to OS proc set {114}
OMP: pid 51045 tid 51369 thread 17 bound to OS proc set {308}
OMP: pid 51045 tid 51111 thread 1 bound to OS proc set {97}
OMP: pid 51045 tid 51121 thread 2 bound to OS proc set {98}
OMP: pid 51048 tid 51368 thread 18 bound to OS proc set {70}
OMP: pid 51048 tid 51284 thread 11 bound to OS proc set {61}
OMP: pid 51048 tid 51255 thread 9 bound to OS proc set {59}
OMP: pid 51048 tid 51238 thread 8 bound to OS proc set {249}
OMP: pid 51048 tid 51336 thread 15 bound to OS proc set {66}
OMP: pid 51048 tid 51330 thread 14 bound to OS proc set {65}
OMP: pid 51048 tid 51352 thread 16 bound to OS proc set {259}
OMP: pid 51048 tid 51270 thread 10 bound to OS proc set {60}
OMP: pid 51048 tid 51375 thread 19 bound to OS proc set {71}
OMP: pid 51048 tid 51359 thread 17 bound to OS proc set {260}
OMP: pid 51045 tid 51291 thread 13 bound to OS proc set {303}
OMP: pid 51045 tid 51373 thread 18 bound to OS proc set {118}
OMP: pid 51045 tid 51204 thread 8 bound to OS proc set {297}
OMP: pid 51045 tid 51258 thread 11 bound to OS proc set {109}
OMP: pid 51045 tid 51276 thread 12 bound to OS proc set {302}
OMP: pid 51045 tid 51194 thread 7 bound to OS proc set {296}
OMP: pid 51045 tid 51217 thread 9 bound to OS proc set {107}
OMP: pid 51045 tid 51307 thread 14 bound to OS proc set {113}
OMP: pid 51036 tid 51036 thread 0 bound to OS proc set {0}
OMP: pid 51036 tid 51119 thread 1 bound to OS proc set {1}
OMP: pid 51036 tid 51171 thread 4 bound to OS proc set {196}
OMP: pid 51036 tid 51242 thread 8 bound to OS proc set {201}
OMP: pid 51036 tid 51138 thread 2 bound to OS proc set {2}
OMP: pid 51045 tid 51241 thread 10 bound to OS proc set {108}
OMP: pid 51045 tid 51350 thread 16 bound to OS proc set {307}
OMP: pid 51045 tid 51379 thread 19 bound to OS proc set {119}
OMP: pid 51036 tid 51227 thread 7 bound to OS proc set {200}
OMP: pid 51036 tid 51155 thread 3 bound to OS proc set {195}
OMP: pid 51036 tid 51378 thread 17 bound to OS proc set {212}
OMP: pid 51036 tid 51319 thread 13 bound to OS proc set {207}
OMP: pid 51036 tid 51304 thread 12 bound to OS proc set {206}
OMP: pid 51036 tid 51189 thread 5 bound to OS proc set {6}
OMP: pid 51036 tid 51367 thread 16 bound to OS proc set {211}
OMP: pid 51036 tid 51286 thread 11 bound to OS proc set {13}
OMP: pid 51036 tid 51257 thread 9 bound to OS proc set {11}
OMP: pid 51036 tid 51381 thread 18 bound to OS proc set {22}
OMP: pid 51036 tid 51333 thread 14 bound to OS proc set {17}
OMP: pid 51036 tid 51271 thread 10 bound to OS proc set {12}
OMP: pid 51036 tid 51210 thread 6 bound to OS proc set {7}
OMP: pid 51036 tid 51347 thread 15 bound to OS proc set {18}
OMP: pid 51036 tid 51383 thread 19 bound to OS proc set {23}
OMP: pid 51040 tid 51040 thread 0 bound to OS proc set {72}
OMP: pid 51040 tid 51128 thread 2 bound to OS proc set {74}
OMP: pid 51040 tid 51325 thread 12 bound to OS proc set {278}
OMP: pid 51040 tid 51112 thread 1 bound to OS proc set {73}
OMP: pid 51040 tid 51182 thread 5 bound to OS proc set {78}
OMP: pid 51040 tid 51361 thread 14 bound to OS proc set {89}
OMP: pid 51040 tid 51385 thread 18 bound to OS proc set {94}
OMP: pid 51040 tid 51345 thread 13 bound to OS proc set {279}
OMP: pid 51040 tid 51384 thread 17 bound to OS proc set {284}
OMP: pid 51040 tid 51163 thread 4 bound to OS proc set {268}
OMP: pid 51040 tid 51272 thread 9 bound to OS proc set {83}
OMP: pid 51040 tid 51231 thread 7 bound to OS proc set {272}
OMP: pid 51040 tid 51146 thread 3 bound to OS proc set {267}
OMP: pid 51040 tid 51380 thread 16 bound to OS proc set {283}
OMP: pid 51040 tid 51306 thread 11 bound to OS proc set {85}
OMP: pid 51040 tid 51289 thread 10 bound to OS proc set {84}
OMP: pid 51040 tid 51211 thread 6 bound to OS proc set {79}
OMP: pid 51040 tid 51251 thread 8 bound to OS proc set {273}
OMP: pid 51040 tid 51372 thread 15 bound to OS proc set {90}
OMP: pid 51040 tid 51386 thread 19 bound to OS proc set {95}
OMP: pid 51038 tid 51038 thread 0 bound to OS proc set {120}
OMP: pid 51038 tid 51193 thread 6 bound to OS proc set {127}
OMP: pid 51038 tid 51178 thread 5 bound to OS proc set {126}
OMP: pid 51038 tid 51136 thread 2 bound to OS proc set {122}
OMP: pid 51038 tid 51152 thread 3 bound to OS proc set {315}
OMP: pid 51038 tid 51170 thread 4 bound to OS proc set {316}
OMP: pid 51038 tid 51288 thread 13 bound to OS proc set {327}
OMP: pid 51038 tid 51303 thread 14 bound to OS proc set {137}
OMP: pid 51038 tid 51118 thread 1 bound to OS proc set {121}
OMP: pid 51038 tid 51203 thread 7 bound to OS proc set {320}
OMP: pid 51038 tid 51388 thread 18 bound to OS proc set {142}
OMP: pid 51038 tid 51389 thread 19 bound to OS proc set {143}
OMP: pid 51038 tid 51316 thread 15 bound to OS proc set {138}
OMP: pid 51038 tid 51273 thread 12 bound to OS proc set {326}
OMP: pid 51038 tid 51230 thread 9 bound to OS proc set {131}
OMP: pid 51038 tid 51243 thread 10 bound to OS proc set {132}
OMP: pid 51038 tid 51259 thread 11 bound to OS proc set {133}
OMP: pid 51038 tid 51218 thread 8 bound to OS proc set {321}
OMP: pid 51038 tid 51332 thread 16 bound to OS proc set {331}
OMP: pid 51038 tid 51387 thread 17 bound to OS proc set {332}
Tue Mar 17 12:29:04 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/2.22/ompi5-ifx-mt/bin/mpicc'
compiler version: 'Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)'
CFLAGS: '-O3 -march=native -DDO_MPI -O3 -mcmodel=medium -march=znver5 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fno-finite-math-only -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (20 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:29:04
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
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 : -1.166063303604, atom count : 32000000
Tue Mar 17 12:29:05 2026: Initialization Finished
Tue Mar 17 12:29:05 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303604 -1.243619295204 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0585 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0794 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0835 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0849 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0850 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0850 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0849 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0846 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0844 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0841 32000000
Tue Mar 17 12:29:37 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303604
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 32.9922 32.9922 101.31
loop 1 32.5666 32.5666 100.00
timestep 10 3.2566 32.5660 100.00
position 100 0.0035 0.3485 1.07
velocity 200 0.0037 0.7383 2.27
redistribute 101 0.0569 5.7469 17.65
atomHalo 101 0.0169 1.7101 5.25
force 101 0.2561 25.8655 79.42
commHalo 303 0.0026 0.7965 2.45
commReduce 39 0.0011 0.0411 0.13
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 5: 32.9844 6: 32.9927 32.9911 0.0026
loop 0: 32.5666 2: 32.5666 32.5666 0.0000
timestep 0: 32.5660 2: 32.5663 32.5662 0.0001
position 6: 0.3322 0: 0.3485 0.3411 0.0062
velocity 0: 0.7383 2: 0.7685 0.7548 0.0085
redistribute 6: 5.4256 2: 5.9862 5.6955 0.1964
atomHalo 6: 1.3265 2: 1.9012 1.6230 0.2041
force 2: 25.5760 6: 26.2276 25.9121 0.2252
commHalo 6: 0.3740 2: 0.9731 0.6864 0.2130
commReduce 6: 0.0073 2: 0.0799 0.0384 0.0246
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 98.26 atoms/us
---------------------------------------------------
Tue Mar 17 12:29:37 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4
To display your profiling results:
############################################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
############################################################################################################################################################################################################################################
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_4 #
############################################################################################################################################################################################################################################
OMP: pid 51468 tid 51468 thread 0 bound to OS proc set {0}
OMP: pid 51468 tid 51539 thread 2 bound to OS proc set {2}
OMP: pid 51468 tid 51563 thread 5 bound to OS proc set {5}
OMP: pid 51468 tid 51533 thread 1 bound to OS proc set {1}
OMP: pid 51468 tid 51547 thread 3 bound to OS proc set {3}
OMP: pid 51468 tid 51576 thread 6 bound to OS proc set {6}
OMP: pid 51468 tid 51556 thread 4 bound to OS proc set {4}
OMP: pid 51468 tid 51782 thread 21 bound to OS proc set {21}
OMP: pid 51468 tid 51652 thread 12 bound to OS proc set {12}
OMP: pid 51468 tid 51621 thread 10 bound to OS proc set {10}
OMP: pid 51468 tid 51664 thread 13 bound to OS proc set {13}
OMP: pid 51468 tid 51585 thread 7 bound to OS proc set {7}
OMP: pid 51468 tid 51691 thread 15 bound to OS proc set {15}
OMP: pid 51468 tid 51784 thread 22 bound to OS proc set {22}
OMP: pid 51468 tid 51756 thread 19 bound to OS proc set {19}
OMP: pid 51468 tid 51596 thread 8 bound to OS proc set {8}
OMP: pid 51468 tid 51678 thread 14 bound to OS proc set {14}
OMP: pid 51468 tid 51769 thread 20 bound to OS proc set {20}
OMP: pid 51468 tid 51636 thread 11 bound to OS proc set {11}
OMP: pid 51468 tid 51740 thread 18 bound to OS proc set {18}
OMP: pid 51468 tid 51789 thread 23 bound to OS proc set {23}
OMP: pid 51468 tid 51608 thread 9 bound to OS proc set {9}
OMP: pid 51468 tid 51725 thread 17 bound to OS proc set {17}
OMP: pid 51468 tid 51708 thread 16 bound to OS proc set {16}
OMP: pid 51462 tid 51462 thread 0 bound to OS proc set {96}
OMP: pid 51462 tid 51580 thread 5 bound to OS proc set {101}
OMP: pid 51462 tid 51593 thread 6 bound to OS proc set {102}
OMP: pid 51462 tid 51553 thread 3 bound to OS proc set {99}
OMP: pid 51462 tid 51605 thread 7 bound to OS proc set {103}
OMP: pid 51462 tid 51566 thread 4 bound to OS proc set {100}
OMP: pid 51462 tid 51536 thread 1 bound to OS proc set {97}
OMP: pid 51462 tid 51692 thread 14 bound to OS proc set {110}
OMP: pid 51462 tid 51544 thread 2 bound to OS proc set {98}
OMP: pid 51462 tid 51723 thread 16 bound to OS proc set {112}
OMP: pid 51462 tid 51639 thread 10 bound to OS proc set {106}
OMP: pid 51462 tid 51707 thread 15 bound to OS proc set {111}
OMP: pid 51462 tid 51665 thread 12 bound to OS proc set {108}
OMP: pid 51462 tid 51754 thread 18 bound to OS proc set {114}
OMP: pid 51462 tid 51679 thread 13 bound to OS proc set {109}
OMP: pid 51462 tid 51795 thread 20 bound to OS proc set {116}
OMP: pid 51462 tid 51804 thread 21 bound to OS proc set {117}
OMP: pid 51462 tid 51614 thread 8 bound to OS proc set {104}
OMP: pid 51462 tid 51653 thread 11 bound to OS proc set {107}
OMP: pid 51462 tid 51738 thread 17 bound to OS proc set {113}
OMP: pid 51462 tid 51625 thread 9 bound to OS proc set {105}
OMP: pid 51462 tid 51773 thread 19 bound to OS proc set {115}
OMP: pid 51462 tid 51816 thread 22 bound to OS proc set {118}
OMP: pid 51462 tid 51825 thread 23 bound to OS proc set {119}
OMP: pid 51458 tid 51458 thread 0 bound to OS proc set {48}
OMP: pid 51458 tid 51631 thread 7 bound to OS proc set {55}
OMP: pid 51458 tid 51565 thread 3 bound to OS proc set {51}
OMP: pid 51458 tid 51581 thread 4 bound to OS proc set {52}
OMP: pid 51458 tid 51597 thread 5 bound to OS proc set {53}
OMP: pid 51458 tid 51548 thread 2 bound to OS proc set {50}
OMP: pid 51458 tid 51616 thread 6 bound to OS proc set {54}
OMP: pid 51458 tid 51538 thread 1 bound to OS proc set {49}
OMP: pid 51458 tid 51835 thread 22 bound to OS proc set {70}
OMP: pid 51458 tid 51778 thread 17 bound to OS proc set {65}
OMP: pid 51458 tid 51829 thread 21 bound to OS proc set {69}
OMP: pid 51458 tid 51648 thread 8 bound to OS proc set {56}
OMP: pid 51458 tid 51748 thread 15 bound to OS proc set {63}
OMP: pid 51458 tid 51734 thread 14 bound to OS proc set {62}
OMP: pid 51458 tid 51717 thread 13 bound to OS proc set {61}
OMP: pid 51466 tid 51466 thread 0 bound to OS proc set {24}
OMP: pid 51466 tid 51535 thread 2 bound to OS proc set {26}
OMP: pid 51466 tid 51577 thread 6 bound to OS proc set {30}
OMP: pid 51466 tid 51564 thread 5 bound to OS proc set {29}
OMP: pid 51466 tid 51590 thread 7 bound to OS proc set {31}
OMP: pid 51466 tid 51532 thread 1 bound to OS proc set {25}
OMP: pid 51466 tid 51551 thread 4 bound to OS proc set {28}
OMP: pid 51458 tid 51760 thread 16 bound to OS proc set {64}
OMP: pid 51458 tid 51705 thread 12 bound to OS proc set {60}
OMP: pid 51458 tid 51661 thread 9 bound to OS proc set {57}
OMP: pid 51458 tid 51803 thread 19 bound to OS proc set {67}
OMP: pid 51458 tid 51689 thread 11 bound to OS proc set {59}
OMP: pid 51466 tid 51620 thread 9 bound to OS proc set {33}
OMP: pid 51466 tid 51710 thread 15 bound to OS proc set {39}
OMP: pid 51466 tid 51677 thread 13 bound to OS proc set {37}
OMP: pid 51458 tid 51815 thread 20 bound to OS proc set {68}
OMP: pid 51458 tid 51794 thread 18 bound to OS proc set {66}
OMP: pid 51458 tid 51674 thread 10 bound to OS proc set {58}
OMP: pid 51458 tid 51838 thread 23 bound to OS proc set {71}
OMP: pid 51466 tid 51606 thread 8 bound to OS proc set {32}
OMP: pid 51466 tid 51694 thread 14 bound to OS proc set {38}
OMP: pid 51466 tid 51543 thread 3 bound to OS proc set {27}
OMP: pid 51466 tid 51633 thread 10 bound to OS proc set {34}
OMP: pid 51466 tid 51663 thread 12 bound to OS proc set {36}
OMP: pid 51466 tid 51785 thread 19 bound to OS proc set {43}
OMP: pid 51466 tid 51750 thread 17 bound to OS proc set {41}
OMP: pid 51459 tid 51459 thread 0 bound to OS proc set {168}
OMP: pid 51459 tid 51584 thread 2 bound to OS proc set {170}
OMP: pid 51459 tid 51638 thread 5 bound to OS proc set {173}
OMP: pid 51459 tid 51624 thread 4 bound to OS proc set {172}
OMP: pid 51459 tid 51603 thread 3 bound to OS proc set {171}
OMP: pid 51466 tid 51726 thread 16 bound to OS proc set {40}
OMP: pid 51466 tid 51647 thread 11 bound to OS proc set {35}
OMP: pid 51466 tid 51837 thread 23 bound to OS proc set {47}
OMP: pid 51466 tid 51814 thread 21 bound to OS proc set {45}
OMP: pid 51466 tid 51824 thread 22 bound to OS proc set {46}
OMP: pid 51466 tid 51768 thread 18 bound to OS proc set {42}
OMP: pid 51466 tid 51802 thread 20 bound to OS proc set {44}
OMP: pid 51459 tid 51848 thread 21 bound to OS proc set {189}
OMP: pid 51459 tid 51670 thread 7 bound to OS proc set {175}
OMP: pid 51459 tid 51567 thread 1 bound to OS proc set {169}
OMP: pid 51459 tid 51821 thread 18 bound to OS proc set {186}
OMP: pid 51459 tid 51655 thread 6 bound to OS proc set {174}
OMP: pid 51459 tid 51781 thread 15 bound to OS proc set {183}
OMP: pid 51459 tid 51767 thread 14 bound to OS proc set {182}
OMP: pid 51459 tid 51831 thread 19 bound to OS proc set {187}
OMP: pid 51460 tid 51460 thread 0 bound to OS proc set {120}
OMP: pid 51460 tid 51609 thread 5 bound to OS proc set {125}
OMP: pid 51460 tid 51589 thread 4 bound to OS proc set {124}
OMP: pid 51459 tid 51844 thread 20 bound to OS proc set {188}
OMP: pid 51459 tid 51757 thread 13 bound to OS proc set {181}
OMP: pid 51459 tid 51698 thread 9 bound to OS proc set {177}
OMP: pid 51460 tid 51571 thread 3 bound to OS proc set {123}
OMP: pid 51460 tid 51645 thread 7 bound to OS proc set {127}
OMP: pid 51460 tid 51555 thread 2 bound to OS proc set {122}
OMP: pid 51460 tid 51629 thread 6 bound to OS proc set {126}
OMP: pid 51460 tid 51541 thread 1 bound to OS proc set {121}
OMP: pid 51459 tid 51850 thread 22 bound to OS proc set {190}
OMP: pid 51459 tid 51730 thread 11 bound to OS proc set {179}
OMP: pid 51459 tid 51811 thread 17 bound to OS proc set {185}
OMP: pid 51459 tid 51714 thread 10 bound to OS proc set {178}
OMP: pid 51459 tid 51743 thread 12 bound to OS proc set {180}
OMP: pid 51459 tid 51793 thread 16 bound to OS proc set {184}
OMP: pid 51460 tid 51766 thread 15 bound to OS proc set {135}
OMP: pid 51460 tid 51853 thread 22 bound to OS proc set {142}
OMP: pid 51460 tid 51845 thread 21 bound to OS proc set {141}
OMP: pid 51459 tid 51683 thread 8 bound to OS proc set {176}
OMP: pid 51459 tid 51854 thread 23 bound to OS proc set {191}
OMP: pid 51460 tid 51752 thread 14 bound to OS proc set {134}
OMP: pid 51460 tid 51722 thread 12 bound to OS proc set {132}
OMP: pid 51460 tid 51737 thread 13 bound to OS proc set {133}
OMP: pid 51460 tid 51659 thread 8 bound to OS proc set {128}
OMP: pid 51460 tid 51834 thread 20 bound to OS proc set {140}
OMP: pid 51460 tid 51706 thread 11 bound to OS proc set {131}
OMP: pid 51460 tid 51780 thread 16 bound to OS proc set {136}
OMP: pid 51460 tid 51676 thread 9 bound to OS proc set {129}
OMP: pid 51460 tid 51798 thread 17 bound to OS proc set {137}
OMP: pid 51460 tid 51809 thread 18 bound to OS proc set {138}
OMP: pid 51460 tid 51693 thread 10 bound to OS proc set {130}
OMP: pid 51460 tid 51823 thread 19 bound to OS proc set {139}
OMP: pid 51460 tid 51856 thread 23 bound to OS proc set {143}
OMP: pid 51463 tid 51463 thread 0 bound to OS proc set {144}
OMP: pid 51463 tid 51575 thread 2 bound to OS proc set {146}
OMP: pid 51463 tid 51644 thread 5 bound to OS proc set {149}
OMP: pid 51463 tid 51697 thread 7 bound to OS proc set {151}
OMP: pid 51463 tid 51598 thread 3 bound to OS proc set {147}
OMP: pid 51463 tid 51557 thread 1 bound to OS proc set {145}
OMP: pid 51463 tid 51870 thread 22 bound to OS proc set {166}
OMP: pid 51463 tid 51680 thread 6 bound to OS proc set {150}
OMP: pid 51463 tid 51865 thread 20 bound to OS proc set {164}
OMP: pid 51463 tid 51618 thread 4 bound to OS proc set {148}
OMP: pid 51463 tid 51833 thread 15 bound to OS proc set {159}
OMP: pid 51463 tid 51797 thread 12 bound to OS proc set {156}
OMP: pid 51463 tid 51774 thread 11 bound to OS proc set {155}
OMP: pid 51463 tid 51810 thread 13 bound to OS proc set {157}
OMP: pid 51463 tid 51715 thread 8 bound to OS proc set {152}
OMP: pid 51463 tid 51868 thread 21 bound to OS proc set {165}
OMP: pid 51463 tid 51732 thread 9 bound to OS proc set {153}
OMP: pid 51463 tid 51843 thread 16 bound to OS proc set {160}
OMP: pid 51463 tid 51861 thread 19 bound to OS proc set {163}
OMP: pid 51463 tid 51753 thread 10 bound to OS proc set {154}
OMP: pid 51463 tid 51822 thread 14 bound to OS proc set {158}
OMP: pid 51463 tid 51858 thread 18 bound to OS proc set {162}
OMP: pid 51463 tid 51851 thread 17 bound to OS proc set {161}
OMP: pid 51463 tid 51872 thread 23 bound to OS proc set {167}
OMP: pid 51461 tid 51461 thread 0 bound to OS proc set {72}
OMP: pid 51461 tid 51682 thread 7 bound to OS proc set {79}
OMP: pid 51461 tid 51622 thread 4 bound to OS proc set {76}
OMP: pid 51461 tid 51637 thread 5 bound to OS proc set {77}
OMP: pid 51461 tid 51579 thread 2 bound to OS proc set {74}
OMP: pid 51461 tid 51859 thread 18 bound to OS proc set {90}
OMP: pid 51461 tid 51852 thread 17 bound to OS proc set {89}
OMP: pid 51461 tid 51841 thread 16 bound to OS proc set {88}
OMP: pid 51461 tid 51600 thread 3 bound to OS proc set {75}
OMP: pid 51461 tid 51654 thread 6 bound to OS proc set {78}
OMP: pid 51461 tid 51869 thread 20 bound to OS proc set {92}
OMP: pid 51461 tid 51558 thread 1 bound to OS proc set {73}
OMP: pid 51461 tid 51864 thread 19 bound to OS proc set {91}
OMP: pid 51461 tid 51874 thread 22 bound to OS proc set {94}
OMP: pid 51461 tid 51873 thread 21 bound to OS proc set {93}
OMP: pid 51461 tid 51808 thread 14 bound to OS proc set {86}
OMP: pid 51461 tid 51827 thread 15 bound to OS proc set {87}
OMP: pid 51461 tid 51764 thread 12 bound to OS proc set {84}
OMP: pid 51461 tid 51716 thread 9 bound to OS proc set {81}
OMP: pid 51461 tid 51790 thread 13 bound to OS proc set {85}
OMP: pid 51461 tid 51700 thread 8 bound to OS proc set {80}
OMP: pid 51461 tid 51735 thread 10 bound to OS proc set {82}
OMP: pid 51461 tid 51749 thread 11 bound to OS proc set {83}
OMP: pid 51461 tid 51875 thread 23 bound to OS proc set {95}
Tue Mar 17 12:29:44 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/2.22/ompi5-ifx-mt/bin/mpicc'
compiler version: 'Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806)'
CFLAGS: '-O3 -march=native -DDO_MPI -O3 -mcmodel=medium -march=znver5 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fno-finite-math-only -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (24 threads)
Double Precision: true
Run Date/Time: 2026-03-17, 12:29:44
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
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 : -1.166063303545, atom count : 32000000
Tue Mar 17 12:29:44 2026: Initialization Finished
Tue Mar 17 12:29:44 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303545 -1.243619295145 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0540 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0719 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0761 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0773 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0779 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0780 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0778 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0778 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0772 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0765 32000000
Tue Mar 17 12:30:14 2026: Ending simulation
Simulation Validation:
Initial energy : -1.166063303545
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 30.1958 30.1958 101.40
loop 1 29.7800 29.7800 100.00
timestep 10 2.9779 29.7793 100.00
position 100 0.0033 0.3299 1.11
velocity 200 0.0034 0.6760 2.27
redistribute 101 0.0580 5.8548 19.66
atomHalo 101 0.0184 1.8605 6.25
force 101 0.2280 23.0318 77.34
commHalo 303 0.0031 0.9273 3.11
commReduce 39 0.0013 0.0506 0.17
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 4: 30.1930 0: 30.1958 30.1943 0.0008
loop 0: 29.7800 3: 29.7800 29.7800 0.0000
timestep 0: 29.7793 3: 29.7796 29.7796 0.0001
position 2: 0.3271 4: 0.3384 0.3315 0.0032
velocity 1: 0.6630 6: 0.6882 0.6778 0.0095
redistribute 5: 5.5461 3: 5.8857 5.7385 0.1357
atomHalo 5: 1.3832 2: 1.9245 1.6835 0.2263
force 3: 22.9987 5: 23.3778 23.1618 0.1443
commHalo 5: 0.3972 1: 0.9893 0.7181 0.2530
commReduce 5: 0.0101 3: 0.0596 0.0356 0.0174
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 107.46 atoms/us
---------------------------------------------------
Tue Mar 17 12:30:14 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5
To display your profiling results:
############################################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
############################################################################################################################################################################################################################################
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
# 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/multicore/icx_1/oneview_results_1773746383/tools/lprof_run_5 #
############################################################################################################################################################################################################################################
