* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 30985 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31069 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:32:37 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:32:37
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 : -1.166063303588, atom count : 4000000
Tue Apr 8 16:32:40 2025: Initialization Finished
Tue Apr 8 16:32:40 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303588 -1.243619295188 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650499 -1.233157709948 0.067098059449 519.0938 1.3505 4000000
20 20.00 -1.166048438417 -1.208183014318 0.042134575902 325.9677 1.5681 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 1.6122 4000000
40 40.00 -1.166042093135 -1.183625399859 0.017583306724 136.0305 1.6223 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 1.6247 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 1.6245 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 1.6235 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 1.6196 4000000
90 90.00 -1.166048006780 -1.203820491598 0.037772484818 292.2210 1.6170 4000000
100 100.00 -1.166049793505 -1.206862845061 0.040813051556 315.7439 1.6144 4000000
Tue Apr 8 16:37:58 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303588
Final energy : -1.166049793505
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 320.6345 320.6345 100.98
loop 1 317.5381 317.5381 100.00
timestep 10 31.7537 317.5373 100.00
position 100 0.0168 1.6788 0.53
velocity 200 0.0097 1.9407 0.61
redistribute 101 0.0927 9.3674 2.95
atomHalo 101 0.0210 2.1160 0.67
force 101 3.0389 306.9263 96.66
commHalo 303 0.0018 0.5327 0.17
commReduce 39 0.0001 0.0022 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 320.6345 0: 320.6345 320.6345 0.0000
loop 1: 317.5381 0: 317.5381 317.5381 0.0000
timestep 0: 317.5373 1: 317.5374 317.5374 0.0001
position 0: 1.6788 1: 1.6974 1.6881 0.0093
velocity 0: 1.9407 1: 1.9547 1.9477 0.0070
redistribute 0: 9.3674 1: 9.3844 9.3759 0.0085
atomHalo 1: 2.1004 0: 2.1160 2.1082 0.0078
force 1: 306.8636 0: 306.9263 306.8950 0.0313
commHalo 0: 0.5327 1: 0.6046 0.5687 0.0359
commReduce 0: 0.0022 1: 0.0174 0.0098 0.0076
---------------------------------------------------
Average atom update rate: 1.59 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.79 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 1.26 atoms/us
---------------------------------------------------
Tue Apr 8 16:37:58 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_0 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31311 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31227 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:38:09 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (2 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:38:09
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 : -1.166063304092, atom count : 4000000
Tue Apr 8 16:38:10 2025: Initialization Finished
Tue Apr 8 16:38:10 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063304092 -1.243619295692 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.6889 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.7970 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.8191 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.8239 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.8251 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.8250 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.8238 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.8228 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.8215 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.8199 4000000
Tue Apr 8 16:40:52 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063304092
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 1 163.0477 163.0477 101.06
loop 1 161.3440 161.3440 100.00
timestep 10 16.1343 161.3432 100.00
position 100 0.0090 0.9008 0.56
velocity 200 0.0054 1.0773 0.67
redistribute 101 0.0677 6.8367 4.24
atomHalo 101 0.0196 1.9781 1.23
force 101 1.5222 153.7395 95.29
commHalo 303 0.0018 0.5565 0.34
commReduce 39 0.0001 0.0020 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 163.0477 1: 163.0491 163.0484 0.0007
loop 0: 161.3440 1: 161.3440 161.3440 0.0000
timestep 0: 161.3432 1: 161.3433 161.3433 0.0001
position 1: 0.8979 0: 0.9008 0.8993 0.0015
velocity 1: 1.0617 0: 1.0773 1.0695 0.0078
redistribute 0: 6.8367 1: 6.8775 6.8571 0.0204
atomHalo 0: 1.9781 1: 2.0254 2.0017 0.0236
force 1: 153.7100 0: 153.7395 153.7247 0.0147
commHalo 1: 0.4732 0: 0.5565 0.5149 0.0416
commReduce 0: 0.0020 1: 0.0111 0.0066 0.0045
---------------------------------------------------
Average atom update rate: 0.81 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.40 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 2.48 atoms/us
---------------------------------------------------
Tue Apr 8 16:40:52 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_1 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31459 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31544 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:41:02 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (4 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:41:02
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 : -1.166063303067, atom count : 4000000
Tue Apr 8 16:41:03 2025: Initialization Finished
Tue Apr 8 16:41:03 2025: 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 4000000
10 10.00 -1.166059650499 -1.233157709949 0.067098059449 519.0938 0.3574 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.4118 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.4226 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.4249 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.4258 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.4256 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.4250 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.4243 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.4235 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.4228 4000000
Tue Apr 8 16:42:27 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303067
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 84.2790 84.2790 101.20
loop 1 83.2781 83.2781 100.00
timestep 10 8.3277 83.2772 100.00
position 100 0.0052 0.5226 0.63
velocity 200 0.0029 0.5716 0.69
redistribute 101 0.0565 5.7037 6.85
atomHalo 101 0.0205 2.0738 2.49
force 101 0.7635 77.1116 92.60
commHalo 303 0.0017 0.5092 0.61
commReduce 39 0.0000 0.0012 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 84.2790 1: 84.2796 84.2793 0.0003
loop 0: 83.2781 1: 83.2781 83.2781 0.0000
timestep 0: 83.2772 1: 83.2774 83.2773 0.0001
position 1: 0.5127 0: 0.5226 0.5177 0.0050
velocity 0: 0.5716 1: 0.5776 0.5746 0.0030
redistribute 1: 5.6971 0: 5.7037 5.7004 0.0033
atomHalo 0: 2.0738 1: 2.0861 2.0799 0.0061
force 1: 77.1111 0: 77.1116 77.1113 0.0002
commHalo 0: 0.5092 1: 0.6798 0.5945 0.0853
commReduce 0: 0.0012 1: 0.0133 0.0073 0.0061
---------------------------------------------------
Average atom update rate: 0.42 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.21 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 4.80 atoms/us
---------------------------------------------------
Tue Apr 8 16:42:27 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_2 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31687 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31772 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:42:36 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (8 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:42:36
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 : -1.166063303663, atom count : 4000000
Tue Apr 8 16:42:37 2025: Initialization Finished
Tue Apr 8 16:42:37 2025: 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 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1930 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.2192 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.2255 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.2270 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.2276 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.2275 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.2272 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.2269 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.2264 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.2259 4000000
Tue Apr 8 16:43:22 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303663
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 45.1839 45.1839 101.48
loop 1 44.5243 44.5243 100.00
timestep 10 4.4524 44.5235 100.00
position 100 0.0032 0.3207 0.72
velocity 200 0.0020 0.4018 0.90
redistribute 101 0.0497 5.0238 11.28
atomHalo 101 0.0196 1.9809 4.45
force 101 0.3873 39.1175 87.86
commHalo 303 0.0017 0.5302 1.19
commReduce 39 0.0001 0.0024 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 45.1839 1: 45.1843 45.1841 0.0002
loop 0: 44.5243 1: 44.5243 44.5243 0.0000
timestep 0: 44.5235 1: 44.5237 44.5236 0.0001
position 1: 0.3180 0: 0.3207 0.3194 0.0014
velocity 0: 0.4018 1: 0.4054 0.4036 0.0018
redistribute 0: 5.0238 1: 5.0602 5.0420 0.0182
atomHalo 0: 1.9809 1: 2.0356 2.0082 0.0274
force 1: 39.0810 0: 39.1175 39.0992 0.0183
commHalo 0: 0.5302 1: 0.5967 0.5635 0.0332
commReduce 0: 0.0024 1: 0.0053 0.0038 0.0014
---------------------------------------------------
Average atom update rate: 0.22 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.11 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 8.98 atoms/us
---------------------------------------------------
Tue Apr 8 16:43:22 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_3 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32013 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31928 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:43:33 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:43:33
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 : -1.166063303487, atom count : 4000000
Tue Apr 8 16:43:33 2025: Initialization Finished
Tue Apr 8 16:43:33 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303487 -1.243619295087 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1101 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1239 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1270 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1277 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.1279 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1279 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1278 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1276 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1273 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1272 4000000
Tue Apr 8 16:43:58 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303487
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 25.5789 25.5789 101.94
loop 1 25.0916 25.0916 100.00
timestep 10 2.5091 25.0908 100.00
position 100 0.0023 0.2305 0.92
velocity 200 0.0017 0.3481 1.39
redistribute 101 0.0477 4.8153 19.19
atomHalo 101 0.0203 2.0525 8.18
force 101 0.1969 19.8833 79.24
commHalo 303 0.0016 0.4785 1.91
commReduce 39 0.0002 0.0074 0.03
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 25.5789 1: 25.5790 25.5789 0.0001
loop 0: 25.0916 1: 25.0916 25.0916 0.0000
timestep 0: 25.0908 1: 25.0910 25.0909 0.0001
position 0: 0.2305 1: 0.2307 0.2306 0.0001
velocity 1: 0.3432 0: 0.3481 0.3456 0.0025
redistribute 0: 4.8153 1: 4.8199 4.8176 0.0023
atomHalo 0: 2.0525 1: 2.0729 2.0627 0.0102
force 0: 19.8833 1: 19.8906 19.8869 0.0036
commHalo 0: 0.4785 1: 0.5335 0.5060 0.0275
commReduce 1: 0.0019 0: 0.0074 0.0047 0.0027
---------------------------------------------------
Average atom update rate: 0.13 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.06 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 15.94 atoms/us
---------------------------------------------------
Tue Apr 8 16:43:58 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_4 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32180 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32264 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:44:09 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (18 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:44:09
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 : -1.166063303494, atom count : 4000000
Tue Apr 8 16:44:10 2025: Initialization Finished
Tue Apr 8 16:44:10 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303494 -1.243619295094 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1042 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1166 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1173 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1177 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1180 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1180 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1179 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1177 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1176 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1174 4000000
Tue Apr 8 16:44:33 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303494
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 23.7243 23.7243 102.03
loop 1 23.2524 23.2524 100.00
timestep 10 2.3252 23.2516 100.00
position 100 0.0023 0.2259 0.97
velocity 200 0.0016 0.3248 1.40
redistribute 101 0.0474 4.7893 20.60
atomHalo 101 0.0203 2.0479 8.81
force 101 0.1791 18.0905 77.80
commHalo 303 0.0017 0.5231 2.25
commReduce 39 0.0000 0.0006 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 23.7243 1: 23.7245 23.7244 0.0001
loop 1: 23.2524 0: 23.2524 23.2524 0.0000
timestep 0: 23.2516 1: 23.2517 23.2517 0.0001
position 1: 0.2255 0: 0.2259 0.2257 0.0002
velocity 1: 0.3200 0: 0.3248 0.3224 0.0024
redistribute 0: 4.7893 1: 4.8582 4.8238 0.0345
atomHalo 0: 2.0479 1: 2.1373 2.0926 0.0447
force 1: 18.0128 0: 18.0905 18.0516 0.0389
commHalo 0: 0.5231 1: 0.5835 0.5533 0.0302
commReduce 0: 0.0006 1: 0.0163 0.0084 0.0079
---------------------------------------------------
Average atom update rate: 0.12 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.06 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 17.20 atoms/us
---------------------------------------------------
Tue Apr 8 16:44:33 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_5 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32436 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32521 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:44:43 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (24 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:44:43
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 : -1.166063303516, atom count : 4000000
Tue Apr 8 16:44:44 2025: Initialization Finished
Tue Apr 8 16:44:44 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303516 -1.243619295116 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0893 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0990 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0991 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0988 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0989 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0989 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0989 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0989 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0989 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0988 4000000
Tue Apr 8 16:45:03 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303516
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 20.0379 20.0379 102.29
loop 1 19.5900 19.5900 100.00
timestep 10 1.9589 19.5893 100.00
position 100 0.0021 0.2053 1.05
velocity 200 0.0013 0.2570 1.31
redistribute 101 0.0476 4.8055 24.53
atomHalo 101 0.0209 2.1088 10.76
force 101 0.1433 14.4730 73.88
commHalo 303 0.0017 0.5281 2.70
commReduce 39 0.0000 0.0018 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 20.0378 0: 20.0379 20.0379 0.0000
loop 0: 19.5900 0: 19.5900 19.5900 0.0000
timestep 0: 19.5893 1: 19.5894 19.5893 0.0001
position 1: 0.2034 0: 0.2053 0.2044 0.0009
velocity 0: 0.2570 1: 0.2612 0.2591 0.0021
redistribute 1: 4.7481 0: 4.8055 4.7768 0.0287
atomHalo 1: 2.0660 0: 2.1088 2.0874 0.0214
force 0: 14.4730 1: 14.5270 14.5000 0.0270
commHalo 0: 0.5281 1: 0.6197 0.5739 0.0458
commReduce 0: 0.0018 1: 0.0049 0.0033 0.0015
---------------------------------------------------
Average atom update rate: 0.10 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 20.42 atoms/us
---------------------------------------------------
Tue Apr 8 16:45:03 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_6 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32701 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32786 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:45:14 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:45:14
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 : -1.166063303522, atom count : 4000000
Tue Apr 8 16:45:14 2025: Initialization Finished
Tue Apr 8 16:45:14 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303522 -1.243619295122 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0781 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0860 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0868 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0870 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0873 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0872 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0871 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0871 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0869 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0868 4000000
Tue Apr 8 16:45:32 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303522
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 17.6383 17.6383 102.52
loop 1 17.2053 17.2053 100.00
timestep 10 1.7204 17.2044 99.99
position 100 0.0018 0.1756 1.02
velocity 200 0.0011 0.2290 1.33
redistribute 101 0.0469 4.7376 27.54
atomHalo 101 0.0203 2.0510 11.92
force 101 0.1207 12.1940 70.87
commHalo 303 0.0018 0.5433 3.16
commReduce 39 0.0001 0.0057 0.03
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 17.6381 0: 17.6383 17.6382 0.0001
loop 0: 17.2053 1: 17.2053 17.2053 0.0000
timestep 0: 17.2044 1: 17.2046 17.2045 0.0001
position 0: 0.1756 1: 0.1773 0.1764 0.0008
velocity 0: 0.2290 1: 0.2323 0.2307 0.0016
redistribute 1: 4.6390 0: 4.7376 4.6883 0.0493
atomHalo 1: 1.9624 0: 2.0510 2.0067 0.0443
force 0: 12.1940 1: 12.2925 12.2432 0.0493
commHalo 1: 0.5256 0: 0.5433 0.5344 0.0088
commReduce 1: 0.0033 0: 0.0057 0.0045 0.0012
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.25 atoms/us
---------------------------------------------------
Tue Apr 8 16:45:32 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_7 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32987 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 33069 icp01.benchmarkcenter.megware.com {36}
Tue Apr 8 16:45:43 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (36 threads)
Double Precision: true
Run Date/Time: 2025-04-08, 16:45:43
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 : -1.166063303512, atom count : 4000000
Tue Apr 8 16:45:44 2025: Initialization Finished
Tue Apr 8 16:45:44 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303512 -1.243619295112 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0765 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0843 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0843 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0841 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0840 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0842 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0841 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0840 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0841 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0843 4000000
Tue Apr 8 16:46:00 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303512
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 17.1102 17.1102 102.59
loop 1 16.6781 16.6781 100.00
timestep 10 1.6677 16.6773 99.99
position 100 0.0017 0.1655 0.99
velocity 200 0.0011 0.2255 1.35
redistribute 101 0.0485 4.9030 29.40
atomHalo 101 0.0212 2.1433 12.85
force 101 0.1139 11.4999 68.95
commHalo 303 0.0019 0.5850 3.51
commReduce 39 0.0004 0.0151 0.09
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 17.1102 1: 17.1109 17.1106 0.0003
loop 0: 16.6781 1: 16.6781 16.6781 0.0000
timestep 0: 16.6773 1: 16.6775 16.6774 0.0001
position 0: 0.1655 1: 0.1671 0.1663 0.0008
velocity 0: 0.2255 1: 0.2260 0.2257 0.0002
redistribute 1: 4.8075 0: 4.9030 4.8553 0.0477
atomHalo 1: 2.0771 0: 2.1433 2.1102 0.0331
force 0: 11.4999 1: 11.6075 11.5537 0.0538
commHalo 1: 0.4637 0: 0.5850 0.5243 0.0607
commReduce 1: 0.0019 0: 0.0151 0.0085 0.0066
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.98 atoms/us
---------------------------------------------------
Tue Apr 8 16:46:00 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744122752/tools/lprof_npsu_run_8 #
########################################################################################################################################################################################################################
