* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:18:42 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:18:42
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303159, atom count : 4000000
Tue Mar 4 14:18:47 2025: Initialization Finished
Tue Mar 4 14:18:47 2025: 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 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 1.0950 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 1.2986 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 1.3542 4000000
40 40.00 -1.166042093136 -1.183625399860 0.017583306724 136.0305 1.3696 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 1.3737 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 1.3728 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 1.3704 4000000
80 80.00 -1.166048803911 -1.203635015019 0.037586211108 290.7799 1.3669 4000000
90 90.00 -1.166048006782 -1.203820491600 0.037772484818 292.2210 1.3635 4000000
100 100.00 -1.166049793505 -1.206862845061 0.040813051556 315.7439 1.3597 4000000
Tue Mar 4 14:27:40 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303159
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 1 537.8877 537.8877 100.92
loop 1 532.9816 532.9816 100.00
timestep 10 53.2981 532.9805 100.00
position 100 0.0152 1.5156 0.28
velocity 200 0.0133 2.6623 0.50
redistribute 101 0.0924 9.3292 1.75
atomHalo 101 0.0177 1.7869 0.34
force 101 5.1820 523.3834 98.20
commHalo 303 0.0013 0.4044 0.08
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 537.8877 0: 537.8877 537.8877 0.0000
loop 0: 532.9816 0: 532.9816 532.9816 0.0000
timestep 0: 532.9805 0: 532.9805 532.9805 0.0000
position 0: 1.5156 0: 1.5156 1.5156 0.0000
velocity 0: 2.6623 0: 2.6623 2.6623 0.0000
redistribute 0: 9.3292 0: 9.3292 9.3292 0.0000
atomHalo 0: 1.7869 0: 1.7869 1.7869 0.0000
force 0: 523.3834 0: 523.3834 523.3834 0.0000
commHalo 0: 0.4044 0: 0.4044 0.4044 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 1.33 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 1.33 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.75 atoms/us
---------------------------------------------------
Tue Mar 4 14:27:40 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_0 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:27:46 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (2 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:27:46
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303588, atom count : 4000000
Tue Mar 4 14:27:48 2025: Initialization Finished
Tue Mar 4 14:27:48 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 0.5507 4000000
20 20.00 -1.166048438417 -1.208183014318 0.042134575902 325.9677 0.6517 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.6792 4000000
40 40.00 -1.166042093135 -1.183625399859 0.017583306724 136.0305 0.6868 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.6888 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.6886 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.6874 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.6857 4000000
90 90.00 -1.166048006781 -1.203820491599 0.037772484818 292.2210 0.6841 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.6821 4000000
Tue Mar 4 14:32:16 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303588
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 1 270.0490 270.0490 100.99
loop 1 267.3988 267.3988 100.00
timestep 10 26.7398 267.3977 100.00
position 100 0.0079 0.7857 0.29
velocity 200 0.0068 1.3590 0.51
redistribute 101 0.0624 6.3058 2.36
atomHalo 101 0.0177 1.7880 0.67
force 101 2.5833 260.9138 97.57
commHalo 303 0.0014 0.4129 0.15
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 270.0490 0: 270.0490 270.0490 0.0000
loop 0: 267.3988 0: 267.3988 267.3988 0.0000
timestep 0: 267.3977 0: 267.3977 267.3977 0.0000
position 0: 0.7857 0: 0.7857 0.7857 0.0000
velocity 0: 1.3590 0: 1.3590 1.3590 0.0000
redistribute 0: 6.3058 0: 6.3058 6.3058 0.0000
atomHalo 0: 1.7880 0: 1.7880 1.7880 0.0000
force 0: 260.9138 0: 260.9138 260.9138 0.0000
commHalo 0: 0.4129 0: 0.4129 0.4129 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.67 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.67 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 1.50 atoms/us
---------------------------------------------------
Tue Mar 4 14:32:16 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_1 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:32:21 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (4 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:32:21
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063304092, atom count : 4000000
Tue Mar 4 14:32:23 2025: Initialization Finished
Tue Mar 4 14:32:23 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 -1.166059650499 -1.233157709949 0.067098059449 519.0938 0.2804 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.3311 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.3447 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.3486 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.3497 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.3495 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.3489 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.3481 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.3473 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.3463 4000000
Tue Mar 4 14:34:39 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 1 137.3230 137.3230 101.13
loop 1 135.7886 135.7886 100.00
timestep 10 13.5787 135.7874 100.00
position 100 0.0042 0.4194 0.31
velocity 200 0.0036 0.7261 0.53
redistribute 101 0.0494 4.9893 3.67
atomHalo 101 0.0176 1.7776 1.31
force 101 1.2936 130.6541 96.22
commHalo 303 0.0014 0.4104 0.30
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 137.3230 0: 137.3230 137.3230 0.0000
loop 0: 135.7886 0: 135.7886 135.7886 0.0000
timestep 0: 135.7874 0: 135.7874 135.7874 0.0000
position 0: 0.4194 0: 0.4194 0.4194 0.0000
velocity 0: 0.7261 0: 0.7261 0.7261 0.0000
redistribute 0: 4.9893 0: 4.9893 4.9893 0.0000
atomHalo 0: 1.7776 0: 1.7776 1.7776 0.0000
force 0: 130.6541 0: 130.6541 130.6541 0.0000
commHalo 0: 0.4104 0: 0.4104 0.4104 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.34 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.34 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 2.95 atoms/us
---------------------------------------------------
Tue Mar 4 14:34:39 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_2 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:34:44 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (8 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:34:44
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303067, atom count : 4000000
Tue Mar 4 14:34:45 2025: Initialization Finished
Tue Mar 4 14:34:45 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 0.1464 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1711 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1781 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1805 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.1813 4000000
60 60.00 -1.166054646930 -1.202662201512 0.036607554582 283.2087 0.1813 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.1809 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1804 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1799 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1793 4000000
Tue Mar 4 14:35:56 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 71.3542 71.3542 101.39
loop 1 70.3747 70.3747 100.00
timestep 10 7.0374 70.3735 100.00
position 100 0.0025 0.2459 0.35
velocity 200 0.0022 0.4361 0.62
redistribute 101 0.0423 4.2674 6.06
atomHalo 101 0.0177 1.7829 2.53
force 101 0.6529 65.9462 93.71
commHalo 303 0.0013 0.4075 0.58
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 71.3542 0: 71.3542 71.3542 0.0000
loop 0: 70.3747 0: 70.3747 70.3747 0.0000
timestep 0: 70.3735 0: 70.3735 70.3735 0.0000
position 0: 0.2459 0: 0.2459 0.2459 0.0000
velocity 0: 0.4361 0: 0.4361 0.4361 0.0000
redistribute 0: 4.2674 0: 4.2674 4.2674 0.0000
atomHalo 0: 1.7829 0: 1.7829 1.7829 0.0000
force 0: 65.9462 0: 65.9462 65.9462 0.0000
commHalo 0: 0.4075 0: 0.4075 0.4075 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.18 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.18 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 5.68 atoms/us
---------------------------------------------------
Tue Mar 4 14:35:56 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_3 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:36:01 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:36:01
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303663, atom count : 4000000
Tue Mar 4 14:36:02 2025: Initialization Finished
Tue Mar 4 14:36:02 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 0.0778 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0909 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0943 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0954 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0958 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0958 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.0957 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0954 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0951 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0949 4000000
Tue Mar 4 14:36:39 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 37.9329 37.9329 101.86
loop 1 37.2402 37.2402 100.00
timestep 10 3.7239 37.2391 100.00
position 100 0.0019 0.1855 0.50
velocity 200 0.0014 0.2884 0.77
redistribute 101 0.0364 3.6758 9.87
atomHalo 101 0.0174 1.7566 4.72
force 101 0.3303 33.3645 89.59
commHalo 303 0.0013 0.4049 1.09
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 37.9329 0: 37.9329 37.9329 0.0000
loop 0: 37.2402 0: 37.2402 37.2402 0.0000
timestep 0: 37.2391 0: 37.2391 37.2391 0.0000
position 0: 0.1855 0: 0.1855 0.1855 0.0000
velocity 0: 0.2884 0: 0.2884 0.2884 0.0000
redistribute 0: 3.6758 0: 3.6758 3.6758 0.0000
atomHalo 0: 1.7566 0: 1.7566 1.7566 0.0000
force 0: 33.3645 0: 33.3645 33.3645 0.0000
commHalo 0: 0.4049 0: 0.4049 0.4049 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.09 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 10.74 atoms/us
---------------------------------------------------
Tue Mar 4 14:36:39 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_4 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:36:45 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (24 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:36:45
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303545, atom count : 4000000
Tue Mar 4 14:36:45 2025: Initialization Finished
Tue Mar 4 14:36:45 2025: 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 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0599 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0698 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0704 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0702 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.0703 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0704 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0705 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0703 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0703 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0702 4000000
Tue Mar 4 14:37:13 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303545
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 28.2978 28.2978 102.20
loop 1 27.6891 27.6891 100.00
timestep 10 2.7688 27.6880 100.00
position 100 0.0016 0.1592 0.57
velocity 200 0.0012 0.2322 0.84
redistribute 101 0.0365 3.6845 13.31
atomHalo 101 0.0172 1.7362 6.27
force 101 0.2358 23.8150 86.01
commHalo 303 0.0013 0.3976 1.44
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 28.2978 0: 28.2978 28.2978 0.0000
loop 0: 27.6891 0: 27.6891 27.6891 0.0000
timestep 0: 27.6880 0: 27.6880 27.6880 0.0000
position 0: 0.1592 0: 0.1592 0.1592 0.0000
velocity 0: 0.2322 0: 0.2322 0.2322 0.0000
redistribute 0: 3.6845 0: 3.6845 3.6845 0.0000
atomHalo 0: 1.7362 0: 1.7362 1.7362 0.0000
force 0: 23.8150 0: 23.8150 23.8150 0.0000
commHalo 0: 0.3976 0: 0.3976 0.3976 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.07 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 14.45 atoms/us
---------------------------------------------------
Tue Mar 4 14:37:13 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_5 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:37:19 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:37:19
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303487, atom count : 4000000
Tue Mar 4 14:37:19 2025: Initialization Finished
Tue Mar 4 14:37:19 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 0.0473 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0549 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0556 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0557 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.0559 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0559 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0557 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0558 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0557 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0556 4000000
Tue Mar 4 14:37:41 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 22.4875 22.4875 102.58
loop 1 21.9227 21.9227 100.00
timestep 10 2.1922 21.9216 99.99
position 100 0.0014 0.1420 0.65
velocity 200 0.0012 0.2346 1.07
redistribute 101 0.0345 3.4840 15.89
atomHalo 101 0.0167 1.6840 7.68
force 101 0.1804 18.2252 83.13
commHalo 303 0.0013 0.3838 1.75
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 22.4875 0: 22.4875 22.4875 0.0000
loop 0: 21.9227 0: 21.9227 21.9227 0.0000
timestep 0: 21.9216 0: 21.9216 21.9216 0.0000
position 0: 0.1420 0: 0.1420 0.1420 0.0000
velocity 0: 0.2346 0: 0.2346 0.2346 0.0000
redistribute 0: 3.4840 0: 3.4840 3.4840 0.0000
atomHalo 0: 1.6840 0: 1.6840 1.6840 0.0000
force 0: 18.2252 0: 18.2252 18.2252 0.0000
commHalo 0: 0.3838 0: 0.3838 0.3838 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 18.25 atoms/us
---------------------------------------------------
Tue Mar 4 14:37:41 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_6 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:37:47 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (40 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:37:47
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303502, atom count : 4000000
Tue Mar 4 14:37:47 2025: Initialization Finished
Tue Mar 4 14:37:47 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303502 -1.243619295102 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0418 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0474 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0478 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0481 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0483 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0483 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0482 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0481 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0480 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0480 4000000
Tue Mar 4 14:38:06 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303502
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 19.4981 19.4981 102.85
loop 1 18.9586 18.9586 100.00
timestep 10 1.8957 18.9575 99.99
position 100 0.0013 0.1307 0.69
velocity 200 0.0011 0.2291 1.21
redistribute 101 0.0348 3.5129 18.53
atomHalo 101 0.0171 1.7248 9.10
force 101 0.1508 15.2261 80.31
commHalo 303 0.0013 0.3936 2.08
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 19.4981 0: 19.4981 19.4981 0.0000
loop 0: 18.9586 0: 18.9586 18.9586 0.0000
timestep 0: 18.9575 0: 18.9575 18.9575 0.0000
position 0: 0.1307 0: 0.1307 0.1307 0.0000
velocity 0: 0.2291 0: 0.2291 0.2291 0.0000
redistribute 0: 3.5129 0: 3.5129 3.5129 0.0000
atomHalo 0: 1.7248 0: 1.7248 1.7248 0.0000
force 0: 15.2261 0: 15.2261 15.2261 0.0000
commHalo 0: 0.3936 0: 0.3936 0.3936 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 21.10 atoms/us
---------------------------------------------------
Tue Mar 4 14:38:06 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_7 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:38:12 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (48 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:38:12
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303516, atom count : 4000000
Tue Mar 4 14:38:12 2025: Initialization Finished
Tue Mar 4 14:38:12 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 0.0356 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0413 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0417 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0417 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0417 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0418 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0418 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0418 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0417 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0416 4000000
Tue Mar 4 14:38:29 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 16.9424 16.9424 103.11
loop 1 16.4308 16.4308 100.00
timestep 10 1.6430 16.4297 99.99
position 100 0.0012 0.1229 0.75
velocity 200 0.0010 0.2062 1.25
redistribute 101 0.0352 3.5593 21.66
atomHalo 101 0.0167 1.6847 10.25
force 101 0.1254 12.6604 77.05
commHalo 303 0.0012 0.3780 2.30
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 16.9424 0: 16.9424 16.9424 0.0000
loop 0: 16.4308 0: 16.4308 16.4308 0.0000
timestep 0: 16.4297 0: 16.4297 16.4297 0.0000
position 0: 0.1229 0: 0.1229 0.1229 0.0000
velocity 0: 0.2062 0: 0.2062 0.2062 0.0000
redistribute 0: 3.5593 0: 3.5593 3.5593 0.0000
atomHalo 0: 1.6847 0: 1.6847 1.6847 0.0000
force 0: 12.6604 0: 12.6604 12.6604 0.0000
commHalo 0: 0.3780 0: 0.3780 0.3780 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.04 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 24.35 atoms/us
---------------------------------------------------
Tue Mar 4 14:38:29 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_8 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:38:34 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (56 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:38:34
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303525, atom count : 4000000
Tue Mar 4 14:38:35 2025: Initialization Finished
Tue Mar 4 14:38:35 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303525 -1.243619295125 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0339 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0378 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0377 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0375 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0375 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0375 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0375 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0375 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0375 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0375 4000000
Tue Mar 4 14:38:50 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303525
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 15.3843 15.3843 103.40
loop 1 14.8782 14.8782 100.00
timestep 10 1.4877 14.8770 99.99
position 100 0.0012 0.1164 0.78
velocity 200 0.0010 0.2020 1.36
redistribute 101 0.0357 3.6073 24.25
atomHalo 101 0.0172 1.7398 11.69
force 101 0.1096 11.0655 74.37
commHalo 303 0.0014 0.4112 2.76
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 15.3843 0: 15.3843 15.3843 0.0000
loop 0: 14.8782 0: 14.8782 14.8782 0.0000
timestep 0: 14.8770 0: 14.8770 14.8770 0.0000
position 0: 0.1164 0: 0.1164 0.1164 0.0000
velocity 0: 0.2020 0: 0.2020 0.2020 0.0000
redistribute 0: 3.6073 0: 3.6073 3.6073 0.0000
atomHalo 0: 1.7398 0: 1.7398 1.7398 0.0000
force 0: 11.0655 0: 11.0655 11.0655 0.0000
commHalo 0: 0.4112 0: 0.4112 0.4112 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.04 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 26.89 atoms/us
---------------------------------------------------
Tue Mar 4 14:38:50 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_9 #
####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:38:56 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (64 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:38:56
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303520, atom count : 4000000
Tue Mar 4 14:38:56 2025: Initialization Finished
Tue Mar 4 14:38:56 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303520 -1.243619295120 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0305 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0341 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0350 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0351 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0351 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0352 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0352 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0352 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0351 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0350 4000000
Tue Mar 4 14:39:10 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303520
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 14.3155 14.3155 103.58
loop 1 13.8207 13.8207 100.00
timestep 10 1.3820 13.8196 99.99
position 100 0.0011 0.1145 0.83
velocity 200 0.0010 0.1948 1.41
redistribute 101 0.0339 3.4255 24.79
atomHalo 101 0.0167 1.6864 12.20
force 101 0.1009 10.1904 73.73
commHalo 303 0.0013 0.3830 2.77
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 14.3155 0: 14.3155 14.3155 0.0000
loop 0: 13.8207 0: 13.8207 13.8207 0.0000
timestep 0: 13.8196 0: 13.8196 13.8196 0.0000
position 0: 0.1145 0: 0.1145 0.1145 0.0000
velocity 0: 0.1948 0: 0.1948 0.1948 0.0000
redistribute 0: 3.4255 0: 3.4255 3.4255 0.0000
atomHalo 0: 1.6864 0: 1.6864 1.6864 0.0000
force 0: 10.1904 0: 10.1904 10.1904 0.0000
commHalo 0: 0.3830 0: 0.3830 0.3830 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 28.94 atoms/us
---------------------------------------------------
Tue Mar 4 14:39:10 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10
To display your profiling results:
#####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_10 #
#####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:39:16 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (72 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:39:16
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303512, atom count : 4000000
Tue Mar 4 14:39:16 2025: Initialization Finished
Tue Mar 4 14:39:16 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 0.0289 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0320 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0323 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0326 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0327 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0327 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0327 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0326 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0326 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0325 4000000
Tue Mar 4 14:39:29 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 13.3546 13.3546 103.79
loop 1 12.8665 12.8665 100.00
timestep 10 1.2865 12.8654 99.99
position 100 0.0011 0.1071 0.83
velocity 200 0.0010 0.1941 1.51
redistribute 101 0.0341 3.4404 26.74
atomHalo 101 0.0171 1.7222 13.38
force 101 0.0913 9.2217 71.67
commHalo 303 0.0013 0.3919 3.05
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 13.3546 0: 13.3546 13.3546 0.0000
loop 0: 12.8665 0: 12.8665 12.8665 0.0000
timestep 0: 12.8654 0: 12.8654 12.8654 0.0000
position 0: 0.1071 0: 0.1071 0.1071 0.0000
velocity 0: 0.1941 0: 0.1941 0.1941 0.0000
redistribute 0: 3.4404 0: 3.4404 3.4404 0.0000
atomHalo 0: 1.7222 0: 1.7222 1.7222 0.0000
force 0: 9.2217 0: 9.2217 9.2217 0.0000
commHalo 0: 0.3919 0: 0.3919 0.3919 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 31.09 atoms/us
---------------------------------------------------
Tue Mar 4 14:39:29 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11
To display your profiling results:
#####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_11 #
#####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:39:35 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (80 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:39:35
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303501, atom count : 4000000
Tue Mar 4 14:39:35 2025: Initialization Finished
Tue Mar 4 14:39:35 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303501 -1.243619295101 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0267 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0296 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0302 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0305 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0305 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0306 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0305 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0305 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0304 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0304 4000000
Tue Mar 4 14:39:47 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303501
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 12.4718 12.4718 104.01
loop 1 11.9914 11.9914 100.00
timestep 10 1.1990 11.9903 99.99
position 100 0.0011 0.1063 0.89
velocity 200 0.0009 0.1825 1.52
redistribute 101 0.0348 3.5180 29.34
atomHalo 101 0.0167 1.6823 14.03
force 101 0.0819 8.2750 69.01
commHalo 303 0.0013 0.3799 3.17
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 12.4718 0: 12.4718 12.4718 0.0000
loop 0: 11.9914 0: 11.9914 11.9914 0.0000
timestep 0: 11.9903 0: 11.9903 11.9903 0.0000
position 0: 0.1063 0: 0.1063 0.1063 0.0000
velocity 0: 0.1825 0: 0.1825 0.1825 0.0000
redistribute 0: 3.5180 0: 3.5180 3.5180 0.0000
atomHalo 0: 1.6823 0: 1.6823 1.6823 0.0000
force 0: 8.2750 0: 8.2750 8.2750 0.0000
commHalo 0: 0.3799 0: 0.3799 0.3799 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 33.36 atoms/us
---------------------------------------------------
Tue Mar 4 14:39:47 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12
To display your profiling results:
#####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_12 #
#####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:39:53 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (88 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:39:53
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303491, atom count : 4000000
Tue Mar 4 14:39:53 2025: Initialization Finished
Tue Mar 4 14:39:53 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303491 -1.243619295091 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0256 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0283 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0284 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0285 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0285 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0286 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0286 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0286 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0284 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0284 4000000
Tue Mar 4 14:40:05 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303491
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 11.7470 11.7470 104.20
loop 1 11.2737 11.2737 100.00
timestep 10 1.1273 11.2726 99.99
position 100 0.0010 0.1023 0.91
velocity 200 0.0009 0.1809 1.60
redistribute 101 0.0350 3.5307 31.32
atomHalo 101 0.0170 1.7203 15.26
force 101 0.0747 7.5445 66.92
commHalo 303 0.0013 0.3916 3.47
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 11.7470 0: 11.7470 11.7470 0.0000
loop 0: 11.2737 0: 11.2737 11.2737 0.0000
timestep 0: 11.2726 0: 11.2726 11.2726 0.0000
position 0: 0.1023 0: 0.1023 0.1023 0.0000
velocity 0: 0.1809 0: 0.1809 0.1809 0.0000
redistribute 0: 3.5307 0: 3.5307 3.5307 0.0000
atomHalo 0: 1.7203 0: 1.7203 1.7203 0.0000
force 0: 7.5445 0: 7.5445 7.5445 0.0000
commHalo 0: 0.3916 0: 0.3916 0.3916 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 35.48 atoms/us
---------------------------------------------------
Tue Mar 4 14:40:05 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13
To display your profiling results:
#####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_13 #
#####################################################################################################################################################################################################
* Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Tue Mar 4 14:40:11 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-47-249.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.109-118.189.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/hbollore/soft/openmpi-5.0.6-gnu-14.2.0/bin/mpicc'
compiler version: 'gcc (GCC) 14.2.0'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=neoverse-v2 -larmpl -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (96 threads)
Double Precision: true
Run Date/Time: 2025-03-04, 14:40:11
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 1
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 1, 1, 1
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303481, atom count : 4000000
Tue Mar 4 14:40:11 2025: Initialization Finished
Tue Mar 4 14:40:11 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303481 -1.243619295081 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0240 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0265 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0261 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0261 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0262 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0262 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0262 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0262 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0261 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0261 4000000
Tue Mar 4 14:40:21 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303481
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 10.8593 10.8593 104.49
loop 1 10.3927 10.3927 100.00
timestep 10 1.0391 10.3915 99.99
position 100 0.0010 0.1031 0.99
velocity 200 0.0008 0.1629 1.57
redistribute 101 0.0333 3.3607 32.34
atomHalo 101 0.0166 1.6755 16.12
force 101 0.0678 6.8458 65.87
commHalo 303 0.0012 0.3784 3.64
commReduce 39 0.0000 0.0001 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 10.8593 0: 10.8593 10.8593 0.0000
loop 0: 10.3927 0: 10.3927 10.3927 0.0000
timestep 0: 10.3915 0: 10.3915 10.3915 0.0000
position 0: 0.1031 0: 0.1031 0.1031 0.0000
velocity 0: 0.1629 0: 0.1629 0.1629 0.0000
redistribute 0: 3.3607 0: 3.3607 3.3607 0.0000
atomHalo 0: 1.6755 0: 1.6755 1.6755 0.0000
force 0: 6.8458 0: 6.8458 6.8458 0.0000
commHalo 0: 0.3784 0: 0.3784 0.3784 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.03 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 38.49 atoms/us
---------------------------------------------------
Tue Mar 4 14:40:22 2025: CoMD Ending
Your experiment path is /home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14
To display your profiling results:
#####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#####################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/hbollore/qaas/qaas-runs/174-108-7908/intel/CoMD/run/oneview_runs/multicore/gcc_1/oneview_results_1741097920/tools/lprof_npsu_run_14 #
#####################################################################################################################################################################################################
