* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:28:15 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:28:15
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
Thu Jun 18 07:28:21 2026: Initialization Finished
Thu Jun 18 07:28:21 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303159 -1.243619294759 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 1.3924 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 1.5820 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 1.6401 4000000
40 40.00 -1.166042093136 -1.183625399860 0.017583306724 136.0305 1.6539 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 1.6574 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 1.6570 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 1.6546 4000000
80 80.00 -1.166048803911 -1.203635015019 0.037586211108 290.7799 1.6514 4000000
90 90.00 -1.166048006782 -1.203820491600 0.037772484818 292.2210 1.6481 4000000
100 100.00 -1.166049793505 -1.206862845061 0.040813051556 315.7439 1.6451 4000000
Thu Jun 18 07:39:09 2026: 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 1 653.6693 653.6693 100.99
loop 1 647.2863 647.2863 100.00
timestep 10 64.7285 647.2851 100.00
position 100 0.0280 2.8038 0.43
velocity 200 0.0184 3.6841 0.57
redistribute 101 0.1439 14.5379 2.25
atomHalo 101 0.0235 2.3687 0.37
force 101 6.2503 631.2764 97.53
commHalo 303 0.0017 0.5214 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: 653.6693 0: 653.6693 653.6693 0.0000
loop 0: 647.2863 0: 647.2863 647.2863 0.0000
timestep 0: 647.2851 0: 647.2851 647.2851 0.0000
position 0: 2.8038 0: 2.8038 2.8038 0.0000
velocity 0: 3.6841 0: 3.6841 3.6841 0.0000
redistribute 0: 14.5379 0: 14.5379 14.5379 0.0000
atomHalo 0: 2.3687 0: 2.3687 2.3687 0.0000
force 0: 631.2764 0: 631.2764 631.2764 0.0000
commHalo 0: 0.5214 0: 0.5214 0.5214 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 1.62 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 1.62 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.62 atoms/us
---------------------------------------------------
Thu Jun 18 07:39:09 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:39:12 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:39:12
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 : -1.166063303588, atom count : 4000000
Thu Jun 18 07:39:15 2026: Initialization Finished
Thu Jun 18 07:39:15 2026: 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 0.7046 4000000
20 20.00 -1.166048438417 -1.208183014318 0.042134575902 325.9677 0.7995 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.8285 4000000
40 40.00 -1.166042093135 -1.183625399859 0.017583306724 136.0305 0.8355 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.8372 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.8371 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.8360 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.8341 4000000
90 90.00 -1.166048006781 -1.203820491599 0.037772484818 292.2210 0.8329 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.8311 4000000
Thu Jun 18 07:44:42 2026: 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 1 330.5137 330.5137 101.06
loop 1 327.0580 327.0580 100.00
timestep 10 32.7057 327.0568 100.00
position 100 0.0144 1.4441 0.44
velocity 200 0.0095 1.9002 0.58
redistribute 101 0.1011 10.2067 3.12
atomHalo 101 0.0234 2.3634 0.72
force 101 3.1292 316.0458 96.63
commHalo 303 0.0017 0.5249 0.16
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: 330.5137 0: 330.5137 330.5137 0.0000
loop 0: 327.0580 0: 327.0580 327.0580 0.0000
timestep 0: 327.0568 0: 327.0568 327.0568 0.0000
position 0: 1.4441 0: 1.4441 1.4441 0.0000
velocity 0: 1.9002 0: 1.9002 1.9002 0.0000
redistribute 0: 10.2067 0: 10.2067 10.2067 0.0000
atomHalo 0: 2.3634 0: 2.3634 2.3634 0.0000
force 0: 316.0458 0: 316.0458 316.0458 0.0000
commHalo 0: 0.5249 0: 0.5249 0.5249 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.82 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.82 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 1.22 atoms/us
---------------------------------------------------
Thu Jun 18 07:44:42 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:44:45 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:44:45
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 : -1.166063304092, atom count : 4000000
Thu Jun 18 07:44:47 2026: Initialization Finished
Thu Jun 18 07:44:47 2026: 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 0.3601 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.4076 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.4221 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.4256 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.4265 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.4263 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.4257 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.4250 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.4241 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.4233 4000000
Thu Jun 18 07:47:34 2026: 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 1 168.6436 168.6436 101.19
loop 1 166.6522 166.6522 100.00
timestep 10 16.6651 166.6511 100.00
position 100 0.0076 0.7619 0.46
velocity 200 0.0051 1.0102 0.61
redistribute 101 0.0792 8.0000 4.80
atomHalo 101 0.0234 2.3607 1.42
force 101 1.5661 158.1771 94.91
commHalo 303 0.0017 0.5184 0.31
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: 168.6436 0: 168.6436 168.6436 0.0000
loop 0: 166.6522 0: 166.6522 166.6522 0.0000
timestep 0: 166.6511 0: 166.6511 166.6511 0.0000
position 0: 0.7619 0: 0.7619 0.7619 0.0000
velocity 0: 1.0102 0: 1.0102 1.0102 0.0000
redistribute 0: 8.0000 0: 8.0000 8.0000 0.0000
atomHalo 0: 2.3607 0: 2.3607 2.3607 0.0000
force 0: 158.1771 0: 158.1771 158.1771 0.0000
commHalo 0: 0.5184 0: 0.5184 0.5184 0.0000
commReduce 0: 0.0001 0: 0.0001 0.0001 0.0000
---------------------------------------------------
Average atom update rate: 0.42 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.42 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 2.40 atoms/us
---------------------------------------------------
Thu Jun 18 07:47:34 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:47:37 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:47:37
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
Thu Jun 18 07:47:39 2026: Initialization Finished
Thu Jun 18 07:47:39 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303067 -1.243619294667 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650499 -1.233157709949 0.067098059449 519.0938 0.1908 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.2138 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.2214 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.2237 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.2242 4000000
60 60.00 -1.166054646930 -1.202662201512 0.036607554582 283.2087 0.2240 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.2238 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.2234 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.2229 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.2224 4000000
Thu Jun 18 07:49:06 2026: 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 88.8858 88.8858 101.45
loop 1 87.6129 87.6129 100.00
timestep 10 8.7612 87.6117 100.00
position 100 0.0043 0.4262 0.49
velocity 200 0.0029 0.5773 0.66
redistribute 101 0.0681 6.8753 7.85
atomHalo 101 0.0233 2.3499 2.68
force 101 0.7963 80.4239 91.79
commHalo 303 0.0017 0.5212 0.59
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 88.8858 0: 88.8858 88.8858 0.0000
loop 0: 87.6129 0: 87.6129 87.6129 0.0000
timestep 0: 87.6117 0: 87.6117 87.6117 0.0000
position 0: 0.4262 0: 0.4262 0.4262 0.0000
velocity 0: 0.5773 0: 0.5773 0.5773 0.0000
redistribute 0: 6.8753 0: 6.8753 6.8753 0.0000
atomHalo 0: 2.3499 0: 2.3499 2.3499 0.0000
force 0: 80.4239 0: 80.4239 80.4239 0.0000
commHalo 0: 0.5212 0: 0.5212 0.5212 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.22 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.22 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 4.57 atoms/us
---------------------------------------------------
Thu Jun 18 07:49:06 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:49:09 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:49:09
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
Thu Jun 18 07:49:10 2026: Initialization Finished
Thu Jun 18 07:49:10 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303663 -1.243619295263 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1037 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1157 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1195 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1204 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1206 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1206 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.1205 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1204 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1201 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1200 4000000
Thu Jun 18 07:49:57 2026: 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 48.1687 48.1687 101.90
loop 1 47.2694 47.2694 100.00
timestep 10 4.7268 47.2682 100.00
position 100 0.0027 0.2724 0.58
velocity 200 0.0019 0.3848 0.81
redistribute 101 0.0626 6.3209 13.37
atomHalo 101 0.0233 2.3541 4.98
force 101 0.4026 40.6635 86.03
commHalo 303 0.0017 0.5216 1.10
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 48.1687 0: 48.1687 48.1687 0.0000
loop 0: 47.2694 0: 47.2694 47.2694 0.0000
timestep 0: 47.2682 0: 47.2682 47.2682 0.0000
position 0: 0.2724 0: 0.2724 0.2724 0.0000
velocity 0: 0.3848 0: 0.3848 0.3848 0.0000
redistribute 0: 6.3209 0: 6.3209 6.3209 0.0000
atomHalo 0: 2.3541 0: 2.3541 2.3541 0.0000
force 0: 40.6635 0: 40.6635 40.6635 0.0000
commHalo 0: 0.5216 0: 0.5216 0.5216 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.12 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.12 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 8.46 atoms/us
---------------------------------------------------
Thu Jun 18 07:49:58 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:50:01 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:50:01
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 : -1.166063303545, atom count : 4000000
Thu Jun 18 07:50:01 2026: Initialization Finished
Thu Jun 18 07:50:01 2026: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303545 -1.243619295145 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0797 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0889 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0890 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0888 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.0888 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0888 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0888 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0888 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0888 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0888 4000000
Thu Jun 18 07:50:37 2026: 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 35.9570 35.9570 102.25
loop 1 35.1671 35.1671 100.00
timestep 10 3.5166 35.1660 100.00
position 100 0.0022 0.2207 0.63
velocity 200 0.0016 0.3292 0.94
redistribute 101 0.0613 6.1926 17.61
atomHalo 101 0.0235 2.3695 6.74
force 101 0.2842 28.7022 81.62
commHalo 303 0.0017 0.5195 1.48
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 35.9570 0: 35.9570 35.9570 0.0000
loop 0: 35.1671 0: 35.1671 35.1671 0.0000
timestep 0: 35.1660 0: 35.1660 35.1660 0.0000
position 0: 0.2207 0: 0.2207 0.2207 0.0000
velocity 0: 0.3292 0: 0.3292 0.3292 0.0000
redistribute 0: 6.1926 0: 6.1926 6.1926 0.0000
atomHalo 0: 2.3695 0: 2.3695 2.3695 0.0000
force 0: 28.7022 0: 28.7022 28.7022 0.0000
commHalo 0: 0.5195 0: 0.5195 0.5195 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.09 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 11.37 atoms/us
---------------------------------------------------
Thu Jun 18 07:50:37 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:50:40 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:50:40
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
Thu Jun 18 07:50:41 2026: Initialization Finished
Thu Jun 18 07:50:41 2026: 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 0.0641 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0710 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0714 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0716 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.0718 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0719 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0718 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0717 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0716 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0714 4000000
Thu Jun 18 07:51:09 2026: 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 29.0653 29.0653 102.58
loop 1 28.3344 28.3344 100.00
timestep 10 2.8333 28.3332 100.00
position 100 0.0020 0.1969 0.69
velocity 200 0.0015 0.2999 1.06
redistribute 101 0.0604 6.0955 21.51
atomHalo 101 0.0233 2.3581 8.32
force 101 0.2175 21.9702 77.54
commHalo 303 0.0017 0.5225 1.84
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 29.0653 0: 29.0653 29.0653 0.0000
loop 0: 28.3344 0: 28.3344 28.3344 0.0000
timestep 0: 28.3332 0: 28.3332 28.3332 0.0000
position 0: 0.1969 0: 0.1969 0.1969 0.0000
velocity 0: 0.2999 0: 0.2999 0.2999 0.0000
redistribute 0: 6.0955 0: 6.0955 6.0955 0.0000
atomHalo 0: 2.3581 0: 2.3581 2.3581 0.0000
force 0: 21.9702 0: 21.9702 21.9702 0.0000
commHalo 0: 0.5225 0: 0.5225 0.5225 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.07 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 14.12 atoms/us
---------------------------------------------------
Thu Jun 18 07:51:09 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:51:12 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:51:12
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 : -1.166063303502, atom count : 4000000
Thu Jun 18 07:51:13 2026: Initialization Finished
Thu Jun 18 07:51:13 2026: 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 0.0571 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0621 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0624 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0627 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0627 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0627 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0626 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0626 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0626 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0625 4000000
Thu Jun 18 07:51:38 2026: 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 25.4980 25.4980 102.81
loop 1 24.8009 24.8009 100.00
timestep 10 2.4800 24.7997 100.00
position 100 0.0018 0.1823 0.73
velocity 200 0.0014 0.2835 1.14
redistribute 101 0.0599 6.0536 24.41
atomHalo 101 0.0233 2.3524 9.49
force 101 0.1830 18.4815 74.52
commHalo 303 0.0017 0.5224 2.11
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 25.4980 0: 25.4980 25.4980 0.0000
loop 0: 24.8009 0: 24.8009 24.8009 0.0000
timestep 0: 24.7997 0: 24.7997 24.7997 0.0000
position 0: 0.1823 0: 0.1823 0.1823 0.0000
velocity 0: 0.2835 0: 0.2835 0.2835 0.0000
redistribute 0: 6.0536 0: 6.0536 6.0536 0.0000
atomHalo 0: 2.3524 0: 2.3524 2.3524 0.0000
force 0: 18.4815 0: 18.4815 18.4815 0.0000
commHalo 0: 0.5224 0: 0.5224 0.5224 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.06 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.06 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 16.13 atoms/us
---------------------------------------------------
Thu Jun 18 07:51:38 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:51:41 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:51:41
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
Thu Jun 18 07:51:42 2026: Initialization Finished
Thu Jun 18 07:51:42 2026: 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 0.0493 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0546 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0545 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0544 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0543 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0544 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0544 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0544 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0544 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0544 4000000
Thu Jun 18 07:52:03 2026: 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 22.2294 22.2294 103.08
loop 1 21.5662 21.5662 100.00
timestep 10 2.1565 21.5650 99.99
position 100 0.0017 0.1665 0.77
velocity 200 0.0013 0.2697 1.25
redistribute 101 0.0595 6.0097 27.87
atomHalo 101 0.0233 2.3507 10.90
force 101 0.1514 15.2908 70.90
commHalo 303 0.0017 0.5235 2.43
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 22.2294 0: 22.2294 22.2294 0.0000
loop 0: 21.5662 0: 21.5662 21.5662 0.0000
timestep 0: 21.5650 0: 21.5650 21.5650 0.0000
position 0: 0.1665 0: 0.1665 0.1665 0.0000
velocity 0: 0.2697 0: 0.2697 0.2697 0.0000
redistribute 0: 6.0097 0: 6.0097 6.0097 0.0000
atomHalo 0: 2.3507 0: 2.3507 2.3507 0.0000
force 0: 15.2908 0: 15.2908 15.2908 0.0000
commHalo 0: 0.5235 0: 0.5235 0.5235 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 18.55 atoms/us
---------------------------------------------------
Thu Jun 18 07:52:03 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:52:06 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:52:06
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
Thu Jun 18 07:52:07 2026: Initialization Finished
Thu Jun 18 07:52:07 2026: 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 0.0467 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0499 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0495 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0491 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0491 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0491 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0492 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0491 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0491 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0492 4000000
Thu Jun 18 07:52:27 2026: 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 20.2556 20.2556 103.34
loop 1 19.6013 19.6013 100.00
timestep 10 1.9600 19.6001 99.99
position 100 0.0016 0.1648 0.84
velocity 200 0.0013 0.2646 1.35
redistribute 101 0.0593 5.9934 30.58
atomHalo 101 0.0233 2.3539 12.01
force 101 0.1321 13.3417 68.07
commHalo 303 0.0017 0.5220 2.66
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 20.2556 0: 20.2556 20.2556 0.0000
loop 0: 19.6013 0: 19.6013 19.6013 0.0000
timestep 0: 19.6001 0: 19.6001 19.6001 0.0000
position 0: 0.1648 0: 0.1648 0.1648 0.0000
velocity 0: 0.2646 0: 0.2646 0.2646 0.0000
redistribute 0: 5.9934 0: 5.9934 5.9934 0.0000
atomHalo 0: 2.3539 0: 2.3539 2.3539 0.0000
force 0: 13.3417 0: 13.3417 13.3417 0.0000
commHalo 0: 0.5220 0: 0.5220 0.5220 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 20.41 atoms/us
---------------------------------------------------
Thu Jun 18 07:52:27 2026: CoMD Ending
* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-38-240.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
Thu Jun 18 07:52:30 2026: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: ip-172-31-38-240.ec2.internal
kernel name: 'Linux'
kernel release: '6.1.170-213.321.amzn2023.aarch64'
processor: 'aarch64'
Build:
CC: '/home/eoseret/tools/mpi/openmpi-gcc14/bin/mpicc'
compiler version: 'gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)'
CFLAGS: '-O3 -mcpu=native -DDO_MPI -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: 2026-06-18, 07:52:30
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
Thu Jun 18 07:52:31 2026: Initialization Finished
Thu Jun 18 07:52:31 2026: 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 0.0428 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0461 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0469 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0468 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0467 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0468 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0468 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0467 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0468 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0467 4000000
Thu Jun 18 07:52:49 2026: 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 19.1672 19.1672 103.46
loop 1 18.5257 18.5257 100.00
timestep 10 1.8524 18.5243 99.99
position 100 0.0016 0.1622 0.88
velocity 200 0.0013 0.2616 1.41
redistribute 101 0.0591 5.9686 32.22
atomHalo 101 0.0232 2.3457 12.66
force 101 0.1216 12.2863 66.32
commHalo 303 0.0017 0.5231 2.82
commReduce 39 0.0000 0.0000 0.00
Timing Statistics Across 1 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 19.1672 0: 19.1672 19.1672 0.0000
loop 0: 18.5257 0: 18.5257 18.5257 0.0000
timestep 0: 18.5243 0: 18.5243 18.5243 0.0000
position 0: 0.1622 0: 0.1622 0.1622 0.0000
velocity 0: 0.2616 0: 0.2616 0.2616 0.0000
redistribute 0: 5.9686 0: 5.9686 5.9686 0.0000
atomHalo 0: 2.3457 0: 2.3457 2.3457 0.0000
force 0: 12.2863 0: 12.2863 12.2863 0.0000
commHalo 0: 0.5231 0: 0.5231 0.5231 0.0000
commReduce 0: 0.0000 0: 0.0000 0.0000 0.0000
---------------------------------------------------
Average atom update rate: 0.05 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 21.59 atoms/us
---------------------------------------------------
Thu Jun 18 07:52:49 2026: CoMD Ending
