* [MAQAO] Info: Detected 1 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 166890 tid 166890 thread 0 bound to OS proc set {0}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
1 by 1 by 1 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 1.765 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1.139e+04 | 1.139e+04 | 1.139e+04 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 207.751 on 1 procs for 10 steps with 32768000 atoms
Performance: 0.021 ns/day, 1154.170 hours/ns, 0.048 timesteps/s, 1.577 Matom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 175.14 | 175.14 | 175.14 | 0.0 | 84.30
Neigh | 29.751 | 29.751 | 29.751 | 0.0 | 14.32
Comm | 0.42207 | 0.42207 | 0.42207 | 0.0 | 0.20
Output | 0.039162 | 0.039162 | 0.039162 | 0.0 | 0.02
Modify | 1.951 | 1.951 | 1.951 | 0.0 | 0.94
Other | | 0.4455 | | | 0.21
Nlocal: 3.2768e+07 ave 3.2768e+07 max 3.2768e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1.82353e+06 ave 1.82353e+06 max 1.82353e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.23012e+09 ave 1.23012e+09 max 1.23012e+09 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1.139e+04 | 1.139e+04 | 1.139e+04 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 2908.71 on 1 procs for 100 steps with 32768000 atoms
Performance: 0.015 ns/day, 1615.948 hours/ns, 0.034 timesteps/s, 1.127 Matom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2366.1 | 2366.1 | 2366.1 | 0.0 | 81.35
Neigh | 512.16 | 512.16 | 512.16 | 0.0 | 17.61
Comm | 7.0419 | 7.0419 | 7.0419 | 0.0 | 0.24
Output | 0.11737 | 0.11737 | 0.11737 | 0.0 | 0.00
Modify | 19.506 | 19.506 | 19.506 | 0.0 | 0.67
Other | | 3.745 | | | 0.13
Nlocal: 3.2768e+07 ave 3.2768e+07 max 3.2768e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1.82341e+06 ave 1.82341e+06 max 1.82341e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.23621e+09 ave 1.23621e+09 max 1.23621e+09 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:53:42
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_0 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 8 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 168895 tid 168895 thread 0 bound to OS proc set {0}
OMP: pid 168896 tid 168896 thread 0 bound to OS proc set {1}
OMP: pid 168897 tid 168897 thread 0 bound to OS proc set {2}
OMP: pid 168898 tid 168898 thread 0 bound to OS proc set {3}
OMP: pid 168899 tid 168899 thread 0 bound to OS proc set {4}
OMP: pid 168900 tid 168900 thread 0 bound to OS proc set {5}
OMP: pid 168901 tid 168901 thread 0 bound to OS proc set {6}
OMP: pid 168902 tid 168902 thread 0 bound to OS proc set {7}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
2 by 2 by 2 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.229 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1481 | 1482 | 1483 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 26.6371 on 8 procs for 10 steps with 32768000 atoms
Performance: 0.162 ns/day, 147.984 hours/ns, 0.375 timesteps/s, 12.302 Matom-step/s
99.8% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 22.102 | 22.192 | 22.259 | 0.9 | 83.31
Neigh | 3.6938 | 3.7245 | 3.7393 | 0.7 | 13.98
Comm | 0.16247 | 0.23372 | 0.31358 | 8.1 | 0.88
Output | 0.0090554 | 0.011701 | 0.014838 | 2.1 | 0.04
Modify | 0.27462 | 0.35181 | 0.41828 | 9.4 | 1.32
Other | | 0.1233 | | | 0.46
Nlocal: 4.096e+06 ave 4.09626e+06 max 4.09569e+06 min
Histogram: 1 0 1 0 1 1 2 0 1 1
Nghost: 463851 ave 464163 max 463588 min
Histogram: 1 1 0 2 1 1 0 1 0 1
Neighs: 1.53765e+08 ave 1.53771e+08 max 1.53752e+08 min
Histogram: 1 0 0 0 1 1 0 0 3 2
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1481 | 1482 | 1483 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 393.26 on 8 procs for 100 steps with 32768000 atoms
Performance: 0.110 ns/day, 218.478 hours/ns, 0.254 timesteps/s, 8.332 Matom-step/s
99.9% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 317.72 | 318.96 | 319.85 | 3.8 | 81.11
Neigh | 65.597 | 66.05 | 66.844 | 4.9 | 16.80
Comm | 2.9781 | 3.7661 | 4.9794 | 29.8 | 0.96
Output | 0.027196 | 0.034805 | 0.043981 | 3.5 | 0.01
Modify | 2.7448 | 3.4846 | 4.1275 | 28.5 | 0.89
Other | | 0.9601 | | | 0.24
Nlocal: 4.096e+06 ave 4.09674e+06 max 4.0955e+06 min
Histogram: 1 1 2 1 0 0 2 0 0 1
Nghost: 463822 ave 464323 max 463089 min
Histogram: 1 0 0 2 0 0 1 2 1 1
Neighs: 1.54526e+08 ave 1.54565e+08 max 1.54508e+08 min
Histogram: 3 1 1 0 1 1 0 0 0 1
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:07:12
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_1 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 16 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 169494 tid 169494 thread 0 bound to OS proc set {12}
OMP: pid 169483 tid 169483 thread 0 bound to OS proc set {1}
OMP: pid 169480 tid 169480 thread 0 bound to OS proc set {0}
OMP: pid 169493 tid 169493 thread 0 bound to OS proc set {11}
OMP: pid 169495 tid 169495 thread 0 bound to OS proc set {13}
OMP: pid 169482 tid 169482 thread 0 bound to OS proc set {15}
OMP: pid 169489 tid 169489 thread 0 bound to OS proc set {7}
OMP: pid 169490 tid 169490 thread 0 bound to OS proc set {8}
OMP: pid 169488 tid 169488 thread 0 bound to OS proc set {6}
OMP: pid 169492 tid 169492 thread 0 bound to OS proc set {10}
OMP: pid 169484 tid 169484 thread 0 bound to OS proc set {2}
OMP: pid 169485 tid 169485 thread 0 bound to OS proc set {3}
OMP: pid 169487 tid 169487 thread 0 bound to OS proc set {5}
OMP: pid 169491 tid 169491 thread 0 bound to OS proc set {9}
OMP: pid 169486 tid 169486 thread 0 bound to OS proc set {4}
OMP: pid 169481 tid 169481 thread 0 bound to OS proc set {14}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
4 by 2 by 2 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.121 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 746.8 | 750.2 | 752.6 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 13.4661 on 16 procs for 10 steps with 32768000 atoms
Performance: 0.321 ns/day, 74.811 hours/ns, 0.743 timesteps/s, 24.334 Matom-step/s
99.8% CPU use with 16 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 11.138 | 11.187 | 11.225 | 0.8 | 83.07
Neigh | 1.8127 | 1.8266 | 1.8452 | 0.8 | 13.56
Comm | 0.10966 | 0.14607 | 0.20551 | 7.1 | 1.08
Output | 0.0048087 | 0.0049981 | 0.0053438 | 0.2 | 0.04
Modify | 0.23544 | 0.24045 | 0.24353 | 0.5 | 1.79
Other | | 0.06115 | | | 0.45
Nlocal: 2.048e+06 ave 2.0482e+06 max 2.04773e+06 min
Histogram: 2 1 0 3 1 0 1 2 4 2
Nghost: 280731 ave 280998 max 280532 min
Histogram: 2 4 2 1 0 1 3 0 1 2
Neighs: 7.68825e+07 ave 7.68912e+07 max 7.6875e+07 min
Histogram: 4 1 1 1 0 2 3 1 2 1
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 746.9 | 750.2 | 752.6 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 199.981 on 16 procs for 100 steps with 32768000 atoms
Performance: 0.216 ns/day, 111.100 hours/ns, 0.500 timesteps/s, 16.386 Matom-step/s
99.9% CPU use with 16 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 161.26 | 161.98 | 162.73 | 3.0 | 81.00
Neigh | 32.556 | 32.759 | 32.984 | 2.4 | 16.38
Comm | 1.7483 | 2.3219 | 2.843 | 22.3 | 1.16
Output | 0.014857 | 0.015384 | 0.016259 | 0.4 | 0.01
Modify | 2.3759 | 2.4046 | 2.4378 | 1.1 | 1.20
Other | | 0.497 | | | 0.25
Nlocal: 2.048e+06 ave 2.04886e+06 max 2.04734e+06 min
Histogram: 1 3 2 2 3 0 1 2 0 2
Nghost: 280713 ave 281381 max 279858 min
Histogram: 2 0 2 1 0 3 2 2 3 1
Neighs: 7.72631e+07 ave 7.73053e+07 max 7.72338e+07 min
Histogram: 2 2 2 4 1 1 1 1 0 2
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:03:39
[MAQAO] Info: 15/16 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_2 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 24 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 170335 tid 170335 thread 0 bound to OS proc set {16}
OMP: pid 170355 tid 170355 thread 0 bound to OS proc set {13}
OMP: pid 170337 tid 170337 thread 0 bound to OS proc set {18}
OMP: pid 170352 tid 170352 thread 0 bound to OS proc set {10}
OMP: pid 170344 tid 170344 thread 0 bound to OS proc set {2}
OMP: pid 170353 tid 170353 thread 0 bound to OS proc set {11}
OMP: pid 170343 tid 170343 thread 0 bound to OS proc set {1}
OMP: pid 170332 tid 170332 thread 0 bound to OS proc set {0}
OMP: pid 170342 tid 170342 thread 0 bound to OS proc set {23}
OMP: pid 170351 tid 170351 thread 0 bound to OS proc set {9}
OMP: pid 170348 tid 170348 thread 0 bound to OS proc set {6}
OMP: pid 170345 tid 170345 thread 0 bound to OS proc set {3}
OMP: pid 170333 tid 170333 thread 0 bound to OS proc set {14}
OMP: pid 170354 tid 170354 thread 0 bound to OS proc set {12}
OMP: pid 170347 tid 170347 thread 0 bound to OS proc set {5}
OMP: pid 170346 tid 170346 thread 0 bound to OS proc set {4}
OMP: pid 170334 tid 170334 thread 0 bound to OS proc set {15}
OMP: pid 170338 tid 170338 thread 0 bound to OS proc set {19}
OMP: pid 170339 tid 170339 thread 0 bound to OS proc set {20}
OMP: pid 170336 tid 170336 thread 0 bound to OS proc set {17}
OMP: pid 170340 tid 170340 thread 0 bound to OS proc set {21}
OMP: pid 170349 tid 170349 thread 0 bound to OS proc set {7}
OMP: pid 170350 tid 170350 thread 0 bound to OS proc set {8}
OMP: pid 170341 tid 170341 thread 0 bound to OS proc set {22}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
4 by 2 by 3 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.088 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 504.4 | 506.2 | 509.1 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 9.24946 on 24 procs for 10 steps with 32768000 atoms
Performance: 0.467 ns/day, 51.386 hours/ns, 1.081 timesteps/s, 35.427 Matom-step/s
99.8% CPU use with 24 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.5679 | 7.6049 | 7.6433 | 0.8 | 82.22
Neigh | 1.2136 | 1.2295 | 1.2661 | 1.1 | 13.29
Comm | 0.083297 | 0.12281 | 0.16648 | 6.6 | 1.33
Output | 0.0038848 | 0.0041376 | 0.0045384 | 0.3 | 0.04
Modify | 0.23478 | 0.23859 | 0.24223 | 0.3 | 2.58
Other | | 0.04953 | | | 0.54
Nlocal: 1.36533e+06 ave 1.36985e+06 max 1.36301e+06 min
Histogram: 16 0 0 0 0 0 0 0 0 8
Nghost: 213579 ave 217536 max 205880 min
Histogram: 8 0 0 0 0 0 0 0 0 16
Neighs: 5.1255e+07 ave 5.14253e+07 max 5.10544e+07 min
Histogram: 8 0 0 0 0 0 8 0 0 8
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 504.6 | 506.3 | 509.1 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 136.973 on 24 procs for 100 steps with 32768000 atoms
Performance: 0.315 ns/day, 76.096 hours/ns, 0.730 timesteps/s, 23.923 Matom-step/s
99.9% CPU use with 24 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 108.74 | 109.73 | 110.75 | 5.7 | 80.11
Neigh | 21.607 | 21.962 | 22.359 | 4.8 | 16.03
Comm | 1.337 | 2.4715 | 3.6366 | 47.2 | 1.80
Output | 0.011909 | 0.012219 | 0.012872 | 0.2 | 0.01
Modify | 2.3573 | 2.3844 | 2.4117 | 0.9 | 1.74
Other | | 0.416 | | | 0.30
Nlocal: 1.36533e+06 ave 1.37008e+06 max 1.36261e+06 min
Histogram: 13 3 0 0 0 0 0 0 1 7
Nghost: 213199 ave 217313 max 205640 min
Histogram: 8 0 0 0 0 0 0 0 0 16
Neighs: 5.15087e+07 ave 5.16923e+07 max 5.12903e+07 min
Histogram: 6 2 0 0 0 2 6 0 1 7
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:02:30
[MAQAO] Info: 23/24 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_3 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 32 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 171469 tid 171469 thread 0 bound to OS proc set {4}
OMP: pid 171485 tid 171485 thread 0 bound to OS proc set {22}
OMP: pid 171496 tid 171496 thread 0 bound to OS proc set {31}
OMP: pid 171487 tid 171487 thread 0 bound to OS proc set {26}
OMP: pid 171466 tid 171466 thread 0 bound to OS proc set {3}
OMP: pid 171476 tid 171476 thread 0 bound to OS proc set {12}
OMP: pid 171465 tid 171465 thread 0 bound to OS proc set {1}
OMP: pid 171491 tid 171491 thread 0 bound to OS proc set {24}
OMP: pid 171479 tid 171479 thread 0 bound to OS proc set {0}
OMP: pid 171475 tid 171475 thread 0 bound to OS proc set {11}
OMP: pid 171490 tid 171490 thread 0 bound to OS proc set {25}
OMP: pid 171477 tid 171477 thread 0 bound to OS proc set {14}
OMP: pid 171468 tid 171468 thread 0 bound to OS proc set {5}
OMP: pid 171478 tid 171478 thread 0 bound to OS proc set {2}
OMP: pid 171472 tid 171472 thread 0 bound to OS proc set {9}
OMP: pid 171492 tid 171492 thread 0 bound to OS proc set {27}
OMP: pid 171470 tid 171470 thread 0 bound to OS proc set {10}
LAMMPS (22 Jul 2025)
OMP: pid 171474 tid 171474 thread 0 bound to OS proc set {13}
using 1 OpenMP thread(s) per MPI task
OMP: pid 171495 tid 171495 thread 0 bound to OS proc set {29}
OMP: pid 171471 tid 171471 thread 0 bound to OS proc set {7}
OMP: pid 171480 tid 171480 thread 0 bound to OS proc set {15}
OMP: pid 171467 tid 171467 thread 0 bound to OS proc set {6}
OMP: pid 171488 tid 171488 thread 0 bound to OS proc set {20}
OMP: pid 171494 tid 171494 thread 0 bound to OS proc set {28}
OMP: pid 171483 tid 171483 thread 0 bound to OS proc set {18}
OMP: pid 171489 tid 171489 thread 0 bound to OS proc set {23}
Lattice spacing in x,y,z = 3.615 3.615 3.615
OMP: pid 171493 tid 171493 thread 0 bound to OS proc set {30}
OMP: pid 171473 tid 171473 thread 0 bound to OS proc set {8}
OMP: pid 171482 tid 171482 thread 0 bound to OS proc set {16}
OMP: pid 171481 tid 171481 thread 0 bound to OS proc set {17}
OMP: pid 171484 tid 171484 thread 0 bound to OS proc set {19}
OMP: pid 171486 tid 171486 thread 0 bound to OS proc set {21}
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
4 by 2 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.074 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 384.7 | 388.7 | 392.3 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 7.13015 on 32 procs for 10 steps with 32768000 atoms
Performance: 0.606 ns/day, 39.612 hours/ns, 1.402 timesteps/s, 45.957 Matom-step/s
99.8% CPU use with 32 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.6762 | 5.752 | 5.8269 | 1.8 | 80.67
Neigh | 0.91852 | 0.92776 | 0.94242 | 0.6 | 13.01
Comm | 0.079533 | 0.16368 | 0.25023 | 11.6 | 2.30
Output | 0.0037045 | 0.0038139 | 0.0040486 | 0.1 | 0.05
Modify | 0.22659 | 0.23557 | 0.23912 | 0.6 | 3.30
Other | | 0.04736 | | | 0.66
Nlocal: 1.024e+06 ave 1.02425e+06 max 1.02377e+06 min
Histogram: 3 3 1 3 4 6 9 1 1 1
Nghost: 189171 ave 189404 max 188925 min
Histogram: 1 1 1 9 6 4 3 1 3 3
Neighs: 3.84413e+07 ave 3.84797e+07 max 3.84035e+07 min
Histogram: 5 11 0 0 0 0 0 3 5 8
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 384.7 | 388.7 | 392.3 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 104.446 on 32 procs for 100 steps with 32768000 atoms
Performance: 0.414 ns/day, 58.026 hours/ns, 0.957 timesteps/s, 31.373 Matom-step/s
99.8% CPU use with 32 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 82.778 | 83.315 | 83.746 | 2.9 | 79.77
Neigh | 16.52 | 16.698 | 16.937 | 2.6 | 15.99
Comm | 1.2224 | 1.6546 | 2.2177 | 20.9 | 1.58
Output | 0.011207 | 0.011475 | 0.011775 | 0.1 | 0.01
Modify | 2.3179 | 2.3586 | 2.3801 | 1.1 | 2.26
Other | | 0.4084 | | | 0.39
Nlocal: 1.024e+06 ave 1.02471e+06 max 1.0233e+06 min
Histogram: 2 1 3 6 5 4 4 3 2 2
Nghost: 189158 ave 189854 max 188453 min
Histogram: 2 2 3 4 4 5 6 3 1 2
Neighs: 3.86315e+07 ave 3.86923e+07 max 3.85744e+07 min
Histogram: 2 6 5 2 2 0 7 2 2 4
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:01:55
[MAQAO] Info: 31/32 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_4 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 40 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 172922 tid 172922 thread 0 bound to OS proc set {13}
OMP: pid 172923 tid 172923 thread 0 bound to OS proc set {20}
OMP: pid 172930 tid 172930 thread 0 bound to OS proc set {24}
OMP: pid 172912 tid 172912 thread 0 bound to OS proc set {0}
OMP: pid 172951 tid 172951 thread 0 bound to OS proc set {38}
OMP: pid 172925 tid 172925 thread 0 bound to OS proc set {10}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
OMP: pid 172936 tid 172936 thread 0 bound to OS proc set {25}
OMP: pid 172932 tid 172932 thread 0 bound to OS proc set {12}
Lattice spacing in x,y,z = 3.615 3.615 3.615
OMP: pid 172947 tid 172947 thread 0 bound to OS proc set {39}
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
OMP: pid 172915 tid 172915 thread 0 bound to OS proc set {1}
OMP: pid 172945 tid 172945 thread 0 bound to OS proc set {36}
OMP: pid 172941 tid 172941 thread 0 bound to OS proc set {26}
OMP: pid 172919 tid 172919 thread 0 bound to OS proc set {2}
OMP: pid 172950 tid 172950 thread 0 bound to OS proc set {37}
OMP: pid 172913 tid 172913 thread 0 bound to OS proc set {3}
OMP: pid 172920 tid 172920 thread 0 bound to OS proc set {8}
OMP: pid 172928 tid 172928 thread 0 bound to OS proc set {11}
OMP: pid 172949 tid 172949 thread 0 bound to OS proc set {34}
OMP: pid 172926 tid 172926 thread 0 bound to OS proc set {9}
OMP: pid 172918 tid 172918 thread 0 bound to OS proc set {5}
OMP: pid 172929 tid 172929 thread 0 bound to OS proc set {17}
OMP: pid 172937 tid 172937 thread 0 bound to OS proc set {27}
OMP: pid 172944 tid 172944 thread 0 bound to OS proc set {35}
OMP: pid 172943 tid 172943 thread 0 bound to OS proc set {29}
OMP: pid 172921 tid 172921 thread 0 bound to OS proc set {7}
OMP: pid 172948 tid 172948 thread 0 bound to OS proc set {33}
OMP: pid 172933 tid 172933 thread 0 bound to OS proc set {23}
OMP: pid 172914 tid 172914 thread 0 bound to OS proc set {4}
OMP: pid 172938 tid 172938 thread 0 bound to OS proc set {28}
OMP: pid 172942 tid 172942 thread 0 bound to OS proc set {32}
OMP: pid 172927 tid 172927 thread 0 bound to OS proc set {19}
OMP: pid 172946 tid 172946 thread 0 bound to OS proc set {30}
OMP: pid 172924 tid 172924 thread 0 bound to OS proc set {6}
OMP: pid 172931 tid 172931 thread 0 bound to OS proc set {14}
OMP: pid 172916 tid 172916 thread 0 bound to OS proc set {15}
OMP: pid 172917 tid 172917 thread 0 bound to OS proc set {16}
OMP: pid 172934 tid 172934 thread 0 bound to OS proc set {18}
OMP: pid 172935 tid 172935 thread 0 bound to OS proc set {21}
OMP: pid 172940 tid 172940 thread 0 bound to OS proc set {22}
OMP: pid 172939 tid 172939 thread 0 bound to OS proc set {31}
5 by 2 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.070 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 307.7 | 311.1 | 314.3 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 5.91681 on 40 procs for 10 steps with 32768000 atoms
Performance: 0.730 ns/day, 32.871 hours/ns, 1.690 timesteps/s, 55.381 Matom-step/s
99.8% CPU use with 40 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.636 | 4.7222 | 4.815 | 2.2 | 79.81
Neigh | 0.73463 | 0.74583 | 0.76376 | 0.9 | 12.61
Comm | 0.072718 | 0.17542 | 0.26918 | 12.3 | 2.96
Output | 0.0035898 | 0.0037128 | 0.004022 | 0.2 | 0.06
Modify | 0.21668 | 0.22283 | 0.22695 | 0.5 | 3.77
Other | | 0.04682 | | | 0.79
Nlocal: 819200 ave 819404 max 818985 min
Histogram: 2 1 2 7 9 1 9 4 3 2
Nghost: 161507 ave 161722 max 161303 min
Histogram: 2 3 4 9 1 9 7 2 1 2
Neighs: 3.0753e+07 ave 3.07856e+07 max 3.07234e+07 min
Histogram: 9 11 0 0 0 0 0 5 11 4
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 307.9 | 311.3 | 314.4 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 84.6113 on 40 procs for 100 steps with 32768000 atoms
Performance: 0.511 ns/day, 47.006 hours/ns, 1.182 timesteps/s, 38.728 Matom-step/s
99.8% CPU use with 40 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 66.403 | 67.045 | 67.306 | 2.5 | 79.24
Neigh | 13.259 | 13.389 | 13.674 | 2.8 | 15.82
Comm | 1.162 | 1.5317 | 2.0006 | 16.1 | 1.81
Output | 0.010801 | 0.01098 | 0.011254 | 0.1 | 0.01
Modify | 2.2044 | 2.2307 | 2.2479 | 0.8 | 2.64
Other | | 0.4038 | | | 0.48
Nlocal: 819200 ave 819785 max 818475 min
Histogram: 1 2 3 3 7 7 3 8 2 4
Nghost: 161496 ave 162218 max 160913 min
Histogram: 4 2 8 3 7 7 3 3 2 1
Neighs: 3.09052e+07 ave 3.09557e+07 max 3.08498e+07 min
Histogram: 1 2 9 3 5 4 3 3 6 4
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:01:33
[MAQAO] Info: 39/40 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_5 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 48 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 174663 tid 174663 thread 0 bound to OS proc set {0}
LAMMPS (22 Jul 2025)
OMP: pid 174655 tid 174655 thread 0 bound to OS proc set {38}
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
OMP: pid 174662 tid 174662 thread 0 bound to OS proc set {45}
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
OMP: pid 174657 tid 174657 thread 0 bound to OS proc set {37}
OMP: pid 174652 tid 174652 thread 0 bound to OS proc set {29}
OMP: pid 174658 tid 174658 thread 0 bound to OS proc set {42}
OMP: pid 174639 tid 174639 thread 0 bound to OS proc set {27}
OMP: pid 174645 tid 174645 thread 0 bound to OS proc set {25}
OMP: pid 174626 tid 174626 thread 0 bound to OS proc set {12}
OMP: pid 174619 tid 174619 thread 0 bound to OS proc set {6}
OMP: pid 174621 tid 174621 thread 0 bound to OS proc set {1}
OMP: pid 174648 tid 174648 thread 0 bound to OS proc set {36}
OMP: pid 174638 tid 174638 thread 0 bound to OS proc set {28}
OMP: pid 174635 tid 174635 thread 0 bound to OS proc set {24}
OMP: pid 174647 tid 174647 thread 0 bound to OS proc set {34}
OMP: pid 174659 tid 174659 thread 0 bound to OS proc set {46}
OMP: pid 174624 tid 174624 thread 0 bound to OS proc set {10}
OMP: pid 174651 tid 174651 thread 0 bound to OS proc set {39}
OMP: pid 174622 tid 174622 thread 0 bound to OS proc set {8}
OMP: pid 174654 tid 174654 thread 0 bound to OS proc set {44}
OMP: pid 174661 tid 174661 thread 0 bound to OS proc set {47}
OMP: pid 174649 tid 174649 thread 0 bound to OS proc set {35}
OMP: pid 174623 tid 174623 thread 0 bound to OS proc set {5}
OMP: pid 174625 tid 174625 thread 0 bound to OS proc set {11}
OMP: pid 174618 tid 174618 thread 0 bound to OS proc set {3}
OMP: pid 174627 tid 174627 thread 0 bound to OS proc set {16}
OMP: pid 174630 tid 174630 thread 0 bound to OS proc set {14}
OMP: pid 174642 tid 174642 thread 0 bound to OS proc set {31}
OMP: pid 174637 tid 174637 thread 0 bound to OS proc set {23}
OMP: pid 174660 tid 174660 thread 0 bound to OS proc set {41}
OMP: pid 174641 tid 174641 thread 0 bound to OS proc set {26}
OMP: pid 174656 tid 174656 thread 0 bound to OS proc set {43}
OMP: pid 174664 tid 174664 thread 0 bound to OS proc set {2}
OMP: pid 174634 tid 174634 thread 0 bound to OS proc set {13}
OMP: pid 174646 tid 174646 thread 0 bound to OS proc set {30}
OMP: pid 174650 tid 174650 thread 0 bound to OS proc set {40}
OMP: pid 174628 tid 174628 thread 0 bound to OS proc set {15}
OMP: pid 174640 tid 174640 thread 0 bound to OS proc set {17}
OMP: pid 174636 tid 174636 thread 0 bound to OS proc set {22}
OMP: pid 174644 tid 174644 thread 0 bound to OS proc set {32}
OMP: pid 174665 tid 174665 thread 0 bound to OS proc set {4}
OMP: pid 174620 tid 174620 thread 0 bound to OS proc set {7}
OMP: pid 174632 tid 174632 thread 0 bound to OS proc set {9}
OMP: pid 174631 tid 174631 thread 0 bound to OS proc set {19}
OMP: pid 174629 tid 174629 thread 0 bound to OS proc set {20}
OMP: pid 174643 tid 174643 thread 0 bound to OS proc set {21}
OMP: pid 174653 tid 174653 thread 0 bound to OS proc set {33}
OMP: pid 174633 tid 174633 thread 0 bound to OS proc set {18}
4 by 3 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.067 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 257.5 | 261.5 | 264 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 4.93942 on 48 procs for 10 steps with 32768000 atoms
Performance: 0.875 ns/day, 27.441 hours/ns, 2.025 timesteps/s, 66.340 Matom-step/s
99.8% CPU use with 48 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.8625 | 3.9227 | 3.9884 | 1.6 | 79.42
Neigh | 0.61642 | 0.62367 | 0.63382 | 0.5 | 12.63
Comm | 0.071705 | 0.13786 | 0.20146 | 9.0 | 2.79
Output | 0.0034165 | 0.0034922 | 0.0037172 | 0.1 | 0.07
Modify | 0.19961 | 0.20547 | 0.20922 | 0.5 | 4.16
Other | | 0.0462 | | | 0.94
Nlocal: 682667 ave 684985 max 681410 min
Histogram: 30 2 0 0 0 0 0 0 0 16
Nghost: 139876 ave 142027 max 135904 min
Histogram: 16 0 0 0 0 0 0 0 0 32
Neighs: 2.56275e+07 ave 2.57285e+07 max 2.55422e+07 min
Histogram: 8 0 15 1 7 1 0 5 3 8
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 258.4 | 261.6 | 264.9 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 70.7515 on 48 procs for 100 steps with 32768000 atoms
Performance: 0.611 ns/day, 39.306 hours/ns, 1.413 timesteps/s, 46.314 Matom-step/s
99.8% CPU use with 48 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.905 | 55.634 | 56.031 | 3.6 | 78.63
Neigh | 10.938 | 11.131 | 11.285 | 3.0 | 15.73
Comm | 1.0418 | 1.5242 | 2.2202 | 27.6 | 2.15
Output | 0.010348 | 0.01053 | 0.010828 | 0.1 | 0.01
Modify | 2.0394 | 2.0576 | 2.075 | 0.7 | 2.91
Other | | 0.3944 | | | 0.56
Nlocal: 682667 ave 685179 max 681185 min
Histogram: 18 12 2 0 0 0 0 0 6 10
Nghost: 139689 ave 142102 max 135707 min
Histogram: 14 2 0 0 0 0 0 0 12 20
Neighs: 2.57544e+07 ave 2.58699e+07 max 2.56615e+07 min
Histogram: 7 4 11 4 2 4 3 4 2 7
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:01:18
[MAQAO] Info: 47/48 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_6 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 56 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 176704 tid 176704 thread 0 bound to OS proc set {46}
OMP: pid 176710 tid 176710 thread 0 bound to OS proc set {50}
OMP: pid 176671 tid 176671 thread 0 bound to OS proc set {12}
OMP: pid 176680 tid 176680 thread 0 bound to OS proc set {24}
OMP: pid 176709 tid 176709 thread 0 bound to OS proc set {52}
OMP: pid 176669 tid 176669 thread 0 bound to OS proc set {10}
OMP: pid 176668 tid 176668 thread 0 bound to OS proc set {11}
OMP: pid 176706 tid 176706 thread 0 bound to OS proc set {47}
OMP: pid 176705 tid 176705 thread 0 bound to OS proc set {48}
OMP: pid 176693 tid 176693 thread 0 bound to OS proc set {36}
OMP: pid 176694 tid 176694 thread 0 bound to OS proc set {37}
OMP: pid 176685 tid 176685 thread 0 bound to OS proc set {27}
OMP: pid 176708 tid 176708 thread 0 bound to OS proc set {49}
OMP: pid 176681 tid 176681 thread 0 bound to OS proc set {23}
OMP: pid 176686 tid 176686 thread 0 bound to OS proc set {26}
OMP: pid 176676 tid 176676 thread 0 bound to OS proc set {19}
OMP: pid 176698 tid 176698 thread 0 bound to OS proc set {39}
OMP: pid 176675 tid 176675 thread 0 bound to OS proc set {20}
OMP: pid 176683 tid 176683 thread 0 bound to OS proc set {25}
OMP: pid 176703 tid 176703 thread 0 bound to OS proc set {45}
OMP: pid 176707 tid 176707 thread 0 bound to OS proc set {51}
OMP: pid 176715 tid 176715 thread 0 bound to OS proc set {1}
OMP: pid 176682 tid 176682 thread 0 bound to OS proc set {22}
OMP: pid 176688 tid 176688 thread 0 bound to OS proc set {31}
OMP: pid 176697 tid 176697 thread 0 bound to OS proc set {40}
OMP: pid 176711 tid 176711 thread 0 bound to OS proc set {53}
OMP: pid 176673 tid 176673 thread 0 bound to OS proc set {14}
OMP: pid 176700 tid 176700 thread 0 bound to OS proc set {43}
OMP: pid 176696 tid 176696 thread 0 bound to OS proc set {38}
OMP: pid 176701 tid 176701 thread 0 bound to OS proc set {41}
OMP: pid 176664 tid 176664 thread 0 bound to OS proc set {0}
OMP: pid 176717 tid 176717 thread 0 bound to OS proc set {3}
OMP: pid 176695 tid 176695 thread 0 bound to OS proc set {35}
OMP: pid 176699 tid 176699 thread 0 bound to OS proc set {44}
OMP: pid 176712 tid 176712 thread 0 bound to OS proc set {54}
OMP: pid 176713 tid 176713 thread 0 bound to OS proc set {55}
OMP: pid 176670 tid 176670 thread 0 bound to OS proc set {13}
OMP: pid 176689 tid 176689 thread 0 bound to OS proc set {32}
OMP: pid 176714 tid 176714 thread 0 bound to OS proc set {2}
OMP: pid 176692 tid 176692 thread 0 bound to OS proc set {34}
OMP: pid 176716 tid 176716 thread 0 bound to OS proc set {4}
OMP: pid 176684 tid 176684 thread 0 bound to OS proc set {28}
OMP: pid 176679 tid 176679 thread 0 bound to OS proc set {21}
OMP: pid 176667 tid 176667 thread 0 bound to OS proc set {8}
OMP: pid 176672 tid 176672 thread 0 bound to OS proc set {15}
OMP: pid 176666 tid 176666 thread 0 bound to OS proc set {9}
OMP: pid 176687 tid 176687 thread 0 bound to OS proc set {29}
OMP: pid 176718 tid 176718 thread 0 bound to OS proc set {5}
OMP: pid 176691 tid 176691 thread 0 bound to OS proc set {30}
OMP: pid 176719 tid 176719 thread 0 bound to OS proc set {6}
OMP: pid 176665 tid 176665 thread 0 bound to OS proc set {7}
OMP: pid 176674 tid 176674 thread 0 bound to OS proc set {16}
OMP: pid 176678 tid 176678 thread 0 bound to OS proc set {17}
OMP: pid 176677 tid 176677 thread 0 bound to OS proc set {18}
OMP: pid 176690 tid 176690 thread 0 bound to OS proc set {33}
OMP: pid 176702 tid 176702 thread 0 bound to OS proc set {42}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
7 by 2 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.066 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 222.3 | 225.2 | 226.7 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 4.29614 on 56 procs for 10 steps with 32768000 atoms
Performance: 1.006 ns/day, 23.867 hours/ns, 2.328 timesteps/s, 76.273 Matom-step/s
99.4% CPU use with 56 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.3103 | 3.3781 | 3.4458 | 2.2 | 78.63
Neigh | 0.51646 | 0.52838 | 0.54755 | 1.0 | 12.30
Comm | 0.074881 | 0.15095 | 0.22702 | 11.1 | 3.51
Output | 0.0031607 | 0.003261 | 0.003474 | 0.1 | 0.08
Modify | 0.17709 | 0.18911 | 0.19513 | 1.0 | 4.40
Other | | 0.04636 | | | 1.08
Nlocal: 585143 ave 588818 max 582327 min
Histogram: 24 0 0 0 6 10 0 0 0 16
Nghost: 126853 ave 129930 max 123103 min
Histogram: 16 0 0 0 16 0 0 0 0 24
Neighs: 2.19664e+07 ave 2.21223e+07 max 2.18442e+07 min
Histogram: 12 12 0 0 8 8 0 0 8 8
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 223.1 | 225.3 | 226.7 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 59.9877 on 56 procs for 100 steps with 32768000 atoms
Performance: 0.720 ns/day, 33.326 hours/ns, 1.667 timesteps/s, 54.625 Matom-step/s
99.8% CPU use with 56 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 45.745 | 46.57 | 47.239 | 6.6 | 77.63
Neigh | 9.0592 | 9.3077 | 9.5534 | 4.8 | 15.52
Comm | 1.1513 | 1.9829 | 3.3417 | 47.1 | 3.31
Output | 0.0095083 | 0.0098539 | 0.010604 | 0.3 | 0.02
Modify | 0.98747 | 1.6946 | 1.8265 | 19.0 | 2.82
Other | | 0.4228 | | | 0.70
Nlocal: 585143 ave 588854 max 582162 min
Histogram: 20 4 0 0 4 12 0 0 1 15
Nghost: 126835 ave 130168 max 123063 min
Histogram: 15 1 0 1 14 1 0 0 13 11
Neighs: 2.20752e+07 ave 2.22346e+07 max 2.19498e+07 min
Histogram: 14 8 2 2 5 8 1 1 8 7
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:01:06
[MAQAO] Info: 55/56 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_7 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 64 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 179092 tid 179092 thread 0 bound to OS proc set {61}
OMP: pid 179091 tid 179091 thread 0 bound to OS proc set {62}
OMP: pid 179029 tid 179029 thread 0 bound to OS proc set {0}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
OMP: pid 179032 tid 179032 thread 0 bound to OS proc set {9}
OMP: pid 179079 tid 179079 thread 0 bound to OS proc set {48}
OMP: pid 179048 tid 179048 thread 0 bound to OS proc set {23}
OMP: pid 179082 tid 179082 thread 0 bound to OS proc set {52}
OMP: pid 179049 tid 179049 thread 0 bound to OS proc set {24}
OMP: pid 179051 tid 179051 thread 0 bound to OS proc set {25}
OMP: pid 179037 tid 179037 thread 0 bound to OS proc set {12}
OMP: pid 179088 tid 179088 thread 0 bound to OS proc set {60}
OMP: pid 179064 tid 179064 thread 0 bound to OS proc set {36}
OMP: pid 179039 tid 179039 thread 0 bound to OS proc set {13}
OMP: pid 179047 tid 179047 thread 0 bound to OS proc set {22}
OMP: pid 179089 tid 179089 thread 0 bound to OS proc set {58}
OMP: pid 179081 tid 179081 thread 0 bound to OS proc set {50}
OMP: pid 179030 tid 179030 thread 0 bound to OS proc set {63}
OMP: pid 179036 tid 179036 thread 0 bound to OS proc set {10}
OMP: pid 179080 tid 179080 thread 0 bound to OS proc set {49}
OMP: pid 179068 tid 179068 thread 0 bound to OS proc set {39}
OMP: pid 179043 tid 179043 thread 0 bound to OS proc set {16}
OMP: pid 179054 tid 179054 thread 0 bound to OS proc set {26}
OMP: pid 179035 tid 179035 thread 0 bound to OS proc set {11}
OMP: pid 179052 tid 179052 thread 0 bound to OS proc set {27}
OMP: pid 179075 tid 179075 thread 0 bound to OS proc set {46}
OMP: pid 179076 tid 179076 thread 0 bound to OS proc set {44}
OMP: pid 179087 tid 179087 thread 0 bound to OS proc set {57}
OMP: pid 179090 tid 179090 thread 0 bound to OS proc set {59}
OMP: pid 179034 tid 179034 thread 0 bound to OS proc set {8}
OMP: pid 179066 tid 179066 thread 0 bound to OS proc set {37}
OMP: pid 179078 tid 179078 thread 0 bound to OS proc set {51}
OMP: pid 179065 tid 179065 thread 0 bound to OS proc set {34}
OMP: pid 179069 tid 179069 thread 0 bound to OS proc set {38}
OMP: pid 179085 tid 179085 thread 0 bound to OS proc set {56}
OMP: pid 179053 tid 179053 thread 0 bound to OS proc set {1}
OMP: pid 179040 tid 179040 thread 0 bound to OS proc set {14}
OMP: pid 179033 tid 179033 thread 0 bound to OS proc set {7}
OMP: pid 179077 tid 179077 thread 0 bound to OS proc set {47}
OMP: pid 179083 tid 179083 thread 0 bound to OS proc set {53}
OMP: pid 179056 tid 179056 thread 0 bound to OS proc set {3}
OMP: pid 179031 tid 179031 thread 0 bound to OS proc set {6}
OMP: pid 179086 tid 179086 thread 0 bound to OS proc set {54}
OMP: pid 179042 tid 179042 thread 0 bound to OS proc set {18}
OMP: pid 179074 tid 179074 thread 0 bound to OS proc set {45}
OMP: pid 179038 tid 179038 thread 0 bound to OS proc set {15}
OMP: pid 179084 tid 179084 thread 0 bound to OS proc set {55}
OMP: pid 179055 tid 179055 thread 0 bound to OS proc set {29}
OMP: pid 179067 tid 179067 thread 0 bound to OS proc set {35}
OMP: pid 179072 tid 179072 thread 0 bound to OS proc set {40}
OMP: pid 179070 tid 179070 thread 0 bound to OS proc set {41}
OMP: pid 179050 tid 179050 thread 0 bound to OS proc set {2}
OMP: pid 179058 tid 179058 thread 0 bound to OS proc set {5}
OMP: pid 179041 tid 179041 thread 0 bound to OS proc set {17}
OMP: pid 179046 tid 179046 thread 0 bound to OS proc set {21}
OMP: pid 179071 tid 179071 thread 0 bound to OS proc set {42}
OMP: pid 179059 tid 179059 thread 0 bound to OS proc set {4}
OMP: pid 179060 tid 179060 thread 0 bound to OS proc set {30}
OMP: pid 179061 tid 179061 thread 0 bound to OS proc set {31}
OMP: pid 179073 tid 179073 thread 0 bound to OS proc set {43}
OMP: pid 179044 tid 179044 thread 0 bound to OS proc set {20}
OMP: pid 179057 tid 179057 thread 0 bound to OS proc set {28}
OMP: pid 179062 tid 179062 thread 0 bound to OS proc set {32}
OMP: pid 179063 tid 179063 thread 0 bound to OS proc set {33}
OMP: pid 179045 tid 179045 thread 0 bound to OS proc set {19}
4 by 4 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.065 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 195.5 | 198.5 | 201.5 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 3.82073 on 64 procs for 10 steps with 32768000 atoms
Performance: 1.131 ns/day, 21.226 hours/ns, 2.617 timesteps/s, 85.764 Matom-step/s
99.6% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.9322 | 2.9845 | 3.0361 | 1.6 | 78.11
Neigh | 0.46544 | 0.47246 | 0.49106 | 0.6 | 12.37
Comm | 0.069331 | 0.12759 | 0.18738 | 8.3 | 3.34
Output | 0.002994 | 0.0030877 | 0.0033109 | 0.1 | 0.08
Modify | 0.18199 | 0.18901 | 0.19355 | 0.6 | 4.95
Other | | 0.0441 | | | 1.15
Nlocal: 512000 ave 512269 max 511763 min
Histogram: 2 0 9 11 15 14 7 3 2 1
Nghost: 120011 ave 120248 max 119742 min
Histogram: 1 2 3 7 13 16 11 9 0 2
Neighs: 1.92206e+07 ave 1.92461e+07 max 1.91936e+07 min
Histogram: 3 10 11 5 2 2 6 9 10 6
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 195.5 | 198.5 | 201.5 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 56.149 on 64 procs for 100 steps with 32768000 atoms
Performance: 0.769 ns/day, 31.194 hours/ns, 1.781 timesteps/s, 58.359 Matom-step/s
99.8% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 43.704 | 44.021 | 44.204 | 1.6 | 78.40
Neigh | 8.5448 | 8.6527 | 8.8416 | 2.3 | 15.41
Comm | 1.0051 | 1.1919 | 1.4744 | 8.3 | 2.12
Output | 0.009001 | 0.009112 | 0.0092955 | 0.1 | 0.02
Modify | 1.8781 | 1.8914 | 1.9097 | 0.6 | 3.37
Other | | 0.3827 | | | 0.68
Nlocal: 512000 ave 512558 max 511368 min
Histogram: 1 3 5 7 9 17 11 6 2 3
Nghost: 120003 ave 120638 max 119447 min
Histogram: 3 2 7 11 16 9 8 4 3 1
Neighs: 1.93158e+07 ave 1.93592e+07 max 1.92775e+07 min
Histogram: 3 4 10 11 6 6 14 6 3 1
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:01:02
[MAQAO] Info: 63/64 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_8 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 72 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 181695 tid 181695 thread 0 bound to OS proc set {25}
OMP: pid 181716 tid 181716 thread 0 bound to OS proc set {48}
OMP: pid 181719 tid 181719 thread 0 bound to OS proc set {52}
OMP: pid 181745 tid 181745 thread 0 bound to OS proc set {70}
OMP: pid 181696 tid 181696 thread 0 bound to OS proc set {26}
OMP: pid 181686 tid 181686 thread 0 bound to OS proc set {12}
OMP: pid 181728 tid 181728 thread 0 bound to OS proc set {2}
OMP: pid 181715 tid 181715 thread 0 bound to OS proc set {47}
OMP: pid 181744 tid 181744 thread 0 bound to OS proc set {69}
OMP: pid 181731 tid 181731 thread 0 bound to OS proc set {60}
OMP: pid 181727 tid 181727 thread 0 bound to OS proc set {54}
OMP: pid 181723 tid 181723 thread 0 bound to OS proc set {55}
OMP: pid 181712 tid 181712 thread 0 bound to OS proc set {44}
OMP: pid 181722 tid 181722 thread 0 bound to OS proc set {56}
OMP: pid 181720 tid 181720 thread 0 bound to OS proc set {51}
OMP: pid 181737 tid 181737 thread 0 bound to OS proc set {64}
OMP: pid 181702 tid 181702 thread 0 bound to OS proc set {36}
OMP: pid 181721 tid 181721 thread 0 bound to OS proc set {49}
OMP: pid 181736 tid 181736 thread 0 bound to OS proc set {61}
OMP: pid 181740 tid 181740 thread 0 bound to OS proc set {62}
OMP: pid 181735 tid 181735 thread 0 bound to OS proc set {59}
OMP: pid 181724 tid 181724 thread 0 bound to OS proc set {53}
OMP: pid 181709 tid 181709 thread 0 bound to OS proc set {41}
OMP: pid 181746 tid 181746 thread 0 bound to OS proc set {71}
OMP: pid 181741 tid 181741 thread 0 bound to OS proc set {65}
OMP: pid 181743 tid 181743 thread 0 bound to OS proc set {67}
OMP: pid 181734 tid 181734 thread 0 bound to OS proc set {58}
OMP: pid 181693 tid 181693 thread 0 bound to OS proc set {24}
OMP: pid 181738 tid 181738 thread 0 bound to OS proc set {63}
OMP: pid 181711 tid 181711 thread 0 bound to OS proc set {39}
OMP: pid 181676 tid 181676 thread 0 bound to OS proc set {7}
OMP: pid 181684 tid 181684 thread 0 bound to OS proc set {11}
OMP: pid 181739 tid 181739 thread 0 bound to OS proc set {68}
OMP: pid 181675 tid 181675 thread 0 bound to OS proc set {0}
OMP: pid 181717 tid 181717 thread 0 bound to OS proc set {45}
OMP: pid 181718 tid 181718 thread 0 bound to OS proc set {50}
OMP: pid 181729 tid 181729 thread 0 bound to OS proc set {57}
OMP: pid 181708 tid 181708 thread 0 bound to OS proc set {37}
OMP: pid 181704 tid 181704 thread 0 bound to OS proc set {40}
OMP: pid 181742 tid 181742 thread 0 bound to OS proc set {66}
OMP: pid 181697 tid 181697 thread 0 bound to OS proc set {31}
OMP: pid 181714 tid 181714 thread 0 bound to OS proc set {46}
OMP: pid 181706 tid 181706 thread 0 bound to OS proc set {35}
OMP: pid 181725 tid 181725 thread 0 bound to OS proc set {1}
OMP: pid 181683 tid 181683 thread 0 bound to OS proc set {10}
OMP: pid 181688 tid 181688 thread 0 bound to OS proc set {13}
OMP: pid 181701 tid 181701 thread 0 bound to OS proc set {29}
OMP: pid 181679 tid 181679 thread 0 bound to OS proc set {16}
OMP: pid 181726 tid 181726 thread 0 bound to OS proc set {3}
OMP: pid 181730 tid 181730 thread 0 bound to OS proc set {5}
OMP: pid 181694 tid 181694 thread 0 bound to OS proc set {27}
OMP: pid 181700 tid 181700 thread 0 bound to OS proc set {32}
OMP: pid 181705 tid 181705 thread 0 bound to OS proc set {34}
OMP: pid 181707 tid 181707 thread 0 bound to OS proc set {38}
OMP: pid 181710 tid 181710 thread 0 bound to OS proc set {42}
OMP: pid 181678 tid 181678 thread 0 bound to OS proc set {9}
OMP: pid 181687 tid 181687 thread 0 bound to OS proc set {22}
OMP: pid 181677 tid 181677 thread 0 bound to OS proc set {8}
OMP: pid 181691 tid 181691 thread 0 bound to OS proc set {14}
OMP: pid 181685 tid 181685 thread 0 bound to OS proc set {20}
OMP: pid 181689 tid 181689 thread 0 bound to OS proc set {23}
OMP: pid 181733 tid 181733 thread 0 bound to OS proc set {6}
OMP: pid 181699 tid 181699 thread 0 bound to OS proc set {30}
OMP: pid 181732 tid 181732 thread 0 bound to OS proc set {4}
OMP: pid 181692 tid 181692 thread 0 bound to OS proc set {15}
OMP: pid 181682 tid 181682 thread 0 bound to OS proc set {17}
OMP: pid 181681 tid 181681 thread 0 bound to OS proc set {18}
OMP: pid 181680 tid 181680 thread 0 bound to OS proc set {19}
OMP: pid 181690 tid 181690 thread 0 bound to OS proc set {21}
OMP: pid 181698 tid 181698 thread 0 bound to OS proc set {28}
OMP: pid 181703 tid 181703 thread 0 bound to OS proc set {33}
OMP: pid 181713 tid 181713 thread 0 bound to OS proc set {43}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
6 by 3 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.063 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 172.6 | 174.7 | 176 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 3.50857 on 72 procs for 10 steps with 32768000 atoms
Performance: 1.231 ns/day, 19.492 hours/ns, 2.850 timesteps/s, 93.394 Matom-step/s
98.7% CPU use with 72 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.6696 | 2.7198 | 2.794 | 1.7 | 77.52
Neigh | 0.40885 | 0.43862 | 0.45138 | 1.5 | 12.50
Comm | 0.067812 | 0.11978 | 0.16346 | 7.4 | 3.41
Output | 0.002909 | 0.0029789 | 0.0031253 | 0.1 | 0.08
Modify | 0.17404 | 0.18377 | 0.18878 | 0.7 | 5.24
Other | | 0.04364 | | | 1.24
Nlocal: 455111 ave 458042 max 453570 min
Histogram: 32 0 0 0 15 17 0 0 0 8
Nghost: 102574 ave 105309 max 97409 min
Histogram: 8 0 0 0 26 6 0 0 0 32
Neighs: 1.7085e+07 ave 1.72066e+07 max 1.69994e+07 min
Histogram: 8 16 5 4 10 14 7 0 4 4
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 174.2 | 177.1 | 179.2 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 47.6259 on 72 procs for 100 steps with 32768000 atoms
Performance: 0.907 ns/day, 26.459 hours/ns, 2.100 timesteps/s, 68.803 Matom-step/s
99.8% CPU use with 72 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 36.083 | 36.672 | 37.054 | 3.9 | 77.00
Neigh | 7.156 | 7.3531 | 7.5748 | 3.4 | 15.44
Comm | 0.92919 | 1.4091 | 2.1538 | 26.7 | 2.96
Output | 0.0087069 | 0.0089513 | 0.0097121 | 0.2 | 0.02
Modify | 1.7368 | 1.818 | 1.8569 | 2.5 | 3.82
Other | | 0.365 | | | 0.77
Nlocal: 455111 ave 458270 max 453278 min
Histogram: 18 14 0 0 12 20 0 0 0 8
Nghost: 102344 ave 105399 max 97179 min
Histogram: 8 0 0 0 27 5 0 0 6 26
Neighs: 1.71696e+07 ave 1.73029e+07 max 1.70756e+07 min
Histogram: 8 10 10 6 9 17 3 2 3 4
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:00:52
[MAQAO] Info: 71/72 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9
To display your profiling results:
##############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_9 #
##############################################################################################################################################################################################################
* [MAQAO] Info: Detected 80 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 184671 tid 184671 thread 0 bound to OS proc set {24}
OMP: pid 184687 tid 184687 thread 0 bound to OS proc set {62}
OMP: pid 184679 tid 184679 thread 0 bound to OS proc set {53}
OMP: pid 184688 tid 184688 thread 0 bound to OS proc set {60}
OMP: pid 184668 tid 184668 thread 0 bound to OS proc set {25}
OMP: pid 184700 tid 184700 thread 0 bound to OS proc set {74}
OMP: pid 184685 tid 184685 thread 0 bound to OS proc set {61}
OMP: pid 184692 tid 184692 thread 0 bound to OS proc set {64}
OMP: pid 184648 tid 184648 thread 0 bound to OS proc set {0}
OMP: pid 184663 tid 184663 thread 0 bound to OS proc set {46}
OMP: pid 184652 tid 184652 thread 0 bound to OS proc set {12}
OMP: pid 184701 tid 184701 thread 0 bound to OS proc set {73}
OMP: pid 184684 tid 184684 thread 0 bound to OS proc set {57}
OMP: pid 184683 tid 184683 thread 0 bound to OS proc set {58}
OMP: pid 184682 tid 184682 thread 0 bound to OS proc set {56}
LAMMPS (22 Jul 2025)
OMP: pid 184680 tid 184680 thread 0 bound to OS proc set {52}
using 1 OpenMP thread(s) per MPI task
OMP: pid 184691 tid 184691 thread 0 bound to OS proc set {66}
OMP: pid 184698 tid 184698 thread 0 bound to OS proc set {71}
OMP: pid 184696 tid 184696 thread 0 bound to OS proc set {68}
OMP: pid 184676 tid 184676 thread 0 bound to OS proc set {48}
OMP: pid 184694 tid 184694 thread 0 bound to OS proc set {67}
OMP: pid 184703 tid 184703 thread 0 bound to OS proc set {72}
OMP: pid 184725 tid 184725 thread 0 bound to OS proc set {39}
Lattice spacing in x,y,z = 3.615 3.615 3.615
OMP: pid 184673 tid 184673 thread 0 bound to OS proc set {50}
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
OMP: pid 184669 tid 184669 thread 0 bound to OS proc set {26}
OMP: pid 184702 tid 184702 thread 0 bound to OS proc set {75}
OMP: pid 184721 tid 184721 thread 0 bound to OS proc set {37}
OMP: pid 184697 tid 184697 thread 0 bound to OS proc set {70}
OMP: pid 184711 tid 184711 thread 0 bound to OS proc set {33}
OMP: pid 184690 tid 184690 thread 0 bound to OS proc set {63}
OMP: pid 184705 tid 184705 thread 0 bound to OS proc set {77}
OMP: pid 184727 tid 184727 thread 0 bound to OS proc set {13}
OMP: pid 184678 tid 184678 thread 0 bound to OS proc set {51}
OMP: pid 184667 tid 184667 thread 0 bound to OS proc set {20}
OMP: pid 184706 tid 184706 thread 0 bound to OS proc set {76}
OMP: pid 184674 tid 184674 thread 0 bound to OS proc set {49}
OMP: pid 184658 tid 184658 thread 0 bound to OS proc set {44}
OMP: pid 184704 tid 184704 thread 0 bound to OS proc set {78}
OMP: pid 184689 tid 184689 thread 0 bound to OS proc set {65}
OMP: pid 184707 tid 184707 thread 0 bound to OS proc set {79}
OMP: pid 184659 tid 184659 thread 0 bound to OS proc set {45}
OMP: pid 184649 tid 184649 thread 0 bound to OS proc set {11}
OMP: pid 184686 tid 184686 thread 0 bound to OS proc set {59}
OMP: pid 184654 tid 184654 thread 0 bound to OS proc set {41}
OMP: pid 184677 tid 184677 thread 0 bound to OS proc set {54}
OMP: pid 184699 tid 184699 thread 0 bound to OS proc set {69}
OMP: pid 184662 tid 184662 thread 0 bound to OS proc set {22}
OMP: pid 184670 tid 184670 thread 0 bound to OS proc set {27}
OMP: pid 184675 tid 184675 thread 0 bound to OS proc set {47}
OMP: pid 184724 tid 184724 thread 0 bound to OS proc set {36}
OMP: pid 184693 tid 184693 thread 0 bound to OS proc set {1}
OMP: pid 184715 tid 184715 thread 0 bound to OS proc set {34}
OMP: pid 184681 tid 184681 thread 0 bound to OS proc set {55}
OMP: pid 184714 tid 184714 thread 0 bound to OS proc set {3}
OMP: pid 184656 tid 184656 thread 0 bound to OS proc set {18}
OMP: pid 184695 tid 184695 thread 0 bound to OS proc set {2}
OMP: pid 184722 tid 184722 thread 0 bound to OS proc set {10}
OMP: pid 184718 tid 184718 thread 0 bound to OS proc set {35}
OMP: pid 184651 tid 184651 thread 0 bound to OS proc set {14}
OMP: pid 184666 tid 184666 thread 0 bound to OS proc set {23}
OMP: pid 184661 tid 184661 thread 0 bound to OS proc set {16}
OMP: pid 184723 tid 184723 thread 0 bound to OS proc set {38}
OMP: pid 184664 tid 184664 thread 0 bound to OS proc set {19}
OMP: pid 184660 tid 184660 thread 0 bound to OS proc set {17}
OMP: pid 184665 tid 184665 thread 0 bound to OS proc set {21}
OMP: pid 184672 tid 184672 thread 0 bound to OS proc set {28}
OMP: pid 184709 tid 184709 thread 0 bound to OS proc set {29}
OMP: pid 184655 tid 184655 thread 0 bound to OS proc set {43}
OMP: pid 184710 tid 184710 thread 0 bound to OS proc set {5}
OMP: pid 184650 tid 184650 thread 0 bound to OS proc set {40}
OMP: pid 184717 tid 184717 thread 0 bound to OS proc set {6}
OMP: pid 184726 tid 184726 thread 0 bound to OS proc set {8}
OMP: pid 184657 tid 184657 thread 0 bound to OS proc set {15}
OMP: pid 184653 tid 184653 thread 0 bound to OS proc set {42}
OMP: pid 184719 tid 184719 thread 0 bound to OS proc set {4}
OMP: pid 184716 tid 184716 thread 0 bound to OS proc set {7}
OMP: pid 184720 tid 184720 thread 0 bound to OS proc set {9}
OMP: pid 184708 tid 184708 thread 0 bound to OS proc set {30}
OMP: pid 184712 tid 184712 thread 0 bound to OS proc set {31}
OMP: pid 184713 tid 184713 thread 0 bound to OS proc set {32}
5 by 4 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.063 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 158.3 | 161 | 163.4 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 3.1668 on 80 procs for 10 steps with 32768000 atoms
Performance: 1.364 ns/day, 17.593 hours/ns, 3.158 timesteps/s, 103.473 Matom-step/s
99.6% CPU use with 80 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.3878 | 2.4428 | 2.4855 | 1.5 | 77.14
Neigh | 0.37354 | 0.38004 | 0.39072 | 0.6 | 12.00
Comm | 0.066972 | 0.11346 | 0.17252 | 7.7 | 3.58
Output | 0.0028319 | 0.0029273 | 0.0031682 | 0.1 | 0.09
Modify | 0.17807 | 0.18493 | 0.18983 | 0.6 | 5.84
Other | | 0.04269 | | | 1.35
Nlocal: 409600 ave 409792 max 409363 min
Histogram: 2 2 3 11 15 12 15 15 3 2
Nghost: 101307 ave 101544 max 101115 min
Histogram: 2 3 15 15 12 15 11 3 2 2
Neighs: 1.53765e+07 ave 1.53995e+07 max 1.53505e+07 min
Histogram: 1 7 13 15 4 3 7 13 13 4
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 158.3 | 161.1 | 163.4 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 45.8089 on 80 procs for 100 steps with 32768000 atoms
Performance: 0.943 ns/day, 25.449 hours/ns, 2.183 timesteps/s, 71.532 Matom-step/s
99.6% CPU use with 80 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 35.126 | 35.463 | 35.652 | 1.9 | 77.41
Neigh | 6.8754 | 6.9718 | 7.0811 | 1.9 | 15.22
Comm | 0.92054 | 1.1407 | 1.4015 | 9.7 | 2.49
Output | 0.0085468 | 0.0087195 | 0.0090702 | 0.1 | 0.02
Modify | 1.8351 | 1.8489 | 1.8716 | 0.6 | 4.04
Other | | 0.3761 | | | 0.82
Nlocal: 409600 ave 410137 max 409078 min
Histogram: 4 6 5 11 14 12 10 14 1 3
Nghost: 101300 ave 101822 max 100762 min
Histogram: 3 0 14 11 11 15 11 6 5 4
Neighs: 1.54526e+07 ave 1.54868e+07 max 1.54194e+07 min
Histogram: 3 6 13 10 9 10 11 10 4 4
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:00:50
[MAQAO] Info: 79/80 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10
To display your profiling results:
###############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
###############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_10 #
###############################################################################################################################################################################################################
* [MAQAO] Info: Detected 88 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 187937 tid 187937 thread 0 bound to OS proc set {24}
OMP: pid 187934 tid 187934 thread 0 bound to OS proc set {2}
OMP: pid 188012 tid 188012 thread 0 bound to OS proc set {3}
OMP: pid 187936 tid 187936 thread 0 bound to OS proc set {21}
OMP: pid 187943 tid 187943 thread 0 bound to OS proc set {29}
OMP: pid 187950 tid 187950 thread 0 bound to OS proc set {35}
OMP: pid 187941 tid 187941 thread 0 bound to OS proc set {34}
OMP: pid 187956 tid 187956 thread 0 bound to OS proc set {39}
OMP: pid 187953 tid 187953 thread 0 bound to OS proc set {37}
OMP: pid 187954 tid 187954 thread 0 bound to OS proc set {46}
OMP: pid 187981 tid 187981 thread 0 bound to OS proc set {73}
OMP: pid 187938 tid 187938 thread 0 bound to OS proc set {23}
OMP: pid 187979 tid 187979 thread 0 bound to OS proc set {60}
OMP: pid 187962 tid 187962 thread 0 bound to OS proc set {47}
OMP: pid 187974 tid 187974 thread 0 bound to OS proc set {72}
OMP: pid 187945 tid 187945 thread 0 bound to OS proc set {27}
OMP: pid 187968 tid 187968 thread 0 bound to OS proc set {51}
OMP: pid 187978 tid 187978 thread 0 bound to OS proc set {74}
OMP: pid 187965 tid 187965 thread 0 bound to OS proc set {49}
OMP: pid 187970 tid 187970 thread 0 bound to OS proc set {69}
OMP: pid 187984 tid 187984 thread 0 bound to OS proc set {75}
OMP: pid 187990 tid 187990 thread 0 bound to OS proc set {79}
OMP: pid 187959 tid 187959 thread 0 bound to OS proc set {50}
OMP: pid 187963 tid 187963 thread 0 bound to OS proc set {52}
OMP: pid 187964 tid 187964 thread 0 bound to OS proc set {54}
OMP: pid 187996 tid 187996 thread 0 bound to OS proc set {83}
OMP: pid 187972 tid 187972 thread 0 bound to OS proc set {57}
OMP: pid 187986 tid 187986 thread 0 bound to OS proc set {78}
OMP: pid 187980 tid 187980 thread 0 bound to OS proc set {59}
OMP: pid 187983 tid 187983 thread 0 bound to OS proc set {61}
OMP: pid 187940 tid 187940 thread 0 bound to OS proc set {25}
OMP: pid 187995 tid 187995 thread 0 bound to OS proc set {82}
OMP: pid 187985 tid 187985 thread 0 bound to OS proc set {76}
OMP: pid 187993 tid 187993 thread 0 bound to OS proc set {81}
OMP: pid 187975 tid 187975 thread 0 bound to OS proc set {62}
OMP: pid 187949 tid 187949 thread 0 bound to OS proc set {36}
OMP: pid 187987 tid 187987 thread 0 bound to OS proc set {63}
OMP: pid 187976 tid 187976 thread 0 bound to OS proc set {71}
OMP: pid 187971 tid 187971 thread 0 bound to OS proc set {56}
OMP: pid 187977 tid 187977 thread 0 bound to OS proc set {66}
OMP: pid 187967 tid 187967 thread 0 bound to OS proc set {53}
OMP: pid 187994 tid 187994 thread 0 bound to OS proc set {80}
OMP: pid 187960 tid 187960 thread 0 bound to OS proc set {48}
OMP: pid 187942 tid 187942 thread 0 bound to OS proc set {28}
OMP: pid 187973 tid 187973 thread 0 bound to OS proc set {70}
OMP: pid 187988 tid 187988 thread 0 bound to OS proc set {77}
OMP: pid 187966 tid 187966 thread 0 bound to OS proc set {58}
OMP: pid 188021 tid 188021 thread 0 bound to OS proc set {20}
OMP: pid 187982 tid 187982 thread 0 bound to OS proc set {64}
OMP: pid 187991 tid 187991 thread 0 bound to OS proc set {65}
OMP: pid 187939 tid 187939 thread 0 bound to OS proc set {30}
OMP: pid 188001 tid 188001 thread 0 bound to OS proc set {1}
OMP: pid 187955 tid 187955 thread 0 bound to OS proc set {41}
OMP: pid 187946 tid 187946 thread 0 bound to OS proc set {38}
OMP: pid 187989 tid 187989 thread 0 bound to OS proc set {68}
OMP: pid 188008 tid 188008 thread 0 bound to OS proc set {12}
OMP: pid 188011 tid 188011 thread 0 bound to OS proc set {0}
OMP: pid 187961 tid 187961 thread 0 bound to OS proc set {45}
OMP: pid 187992 tid 187992 thread 0 bound to OS proc set {67}
OMP: pid 187935 tid 187935 thread 0 bound to OS proc set {26}
OMP: pid 187969 tid 187969 thread 0 bound to OS proc set {55}
OMP: pid 188007 tid 188007 thread 0 bound to OS proc set {10}
OMP: pid 188015 tid 188015 thread 0 bound to OS proc set {13}
OMP: pid 187948 tid 187948 thread 0 bound to OS proc set {31}
OMP: pid 188000 tid 188000 thread 0 bound to OS proc set {87}
OMP: pid 188006 tid 188006 thread 0 bound to OS proc set {11}
OMP: pid 187951 tid 187951 thread 0 bound to OS proc set {40}
OMP: pid 187958 tid 187958 thread 0 bound to OS proc set {43}
OMP: pid 187957 tid 187957 thread 0 bound to OS proc set {44}
OMP: pid 187999 tid 187999 thread 0 bound to OS proc set {86}
OMP: pid 187944 tid 187944 thread 0 bound to OS proc set {32}
OMP: pid 187952 tid 187952 thread 0 bound to OS proc set {42}
OMP: pid 187947 tid 187947 thread 0 bound to OS proc set {33}
OMP: pid 188002 tid 188002 thread 0 bound to OS proc set {6}
OMP: pid 188013 tid 188013 thread 0 bound to OS proc set {4}
OMP: pid 188003 tid 188003 thread 0 bound to OS proc set {7}
OMP: pid 188010 tid 188010 thread 0 bound to OS proc set {14}
OMP: pid 188018 tid 188018 thread 0 bound to OS proc set {15}
LAMMPS (22 Jul 2025)
OMP: pid 187998 tid 187998 thread 0 bound to OS proc set {85}
OMP: pid 188005 tid 188005 thread 0 bound to OS proc set {5}
OMP: pid 188004 tid 188004 thread 0 bound to OS proc set {8}
OMP: pid 188009 tid 188009 thread 0 bound to OS proc set {9}
OMP: pid 188017 tid 188017 thread 0 bound to OS proc set {16}
OMP: pid 188020 tid 188020 thread 0 bound to OS proc set {17}
OMP: pid 188016 tid 188016 thread 0 bound to OS proc set {22}
OMP: pid 187997 tid 187997 thread 0 bound to OS proc set {84}
using 1 OpenMP thread(s) per MPI task
OMP: pid 188014 tid 188014 thread 0 bound to OS proc set {18}
OMP: pid 188019 tid 188019 thread 0 bound to OS proc set {19}
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
11 by 2 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.062 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 145 | 146.6 | 148.7 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 2.85493 on 88 procs for 10 steps with 32768000 atoms
Performance: 1.513 ns/day, 15.861 hours/ns, 3.503 timesteps/s, 114.777 Matom-step/s
99.8% CPU use with 88 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1116 | 2.1606 | 2.2117 | 1.8 | 75.68
Neigh | 0.32884 | 0.33735 | 0.3478 | 0.7 | 11.82
Comm | 0.086219 | 0.14556 | 0.2059 | 7.9 | 5.10
Output | 0.0028069 | 0.0029743 | 0.0033631 | 0.3 | 0.10
Modify | 0.15569 | 0.16512 | 0.17215 | 1.2 | 5.78
Other | | 0.04337 | | | 1.52
Nlocal: 372364 ave 375687 max 371051 min
Histogram: 48 0 16 0 0 0 3 13 0 8
Nghost: 98126 ave 100447 max 95295 min
Histogram: 16 0 8 0 19 13 0 0 2 30
Neighs: 1.39786e+07 ave 1.41127e+07 max 1.39173e+07 min
Histogram: 24 24 9 7 0 1 7 7 4 5
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 145.1 | 146.6 | 148.7 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 40.5016 on 88 procs for 100 steps with 32768000 atoms
Performance: 1.067 ns/day, 22.501 hours/ns, 2.469 timesteps/s, 80.905 Matom-step/s
99.7% CPU use with 88 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 29.922 | 30.579 | 31.67 | 10.6 | 75.50
Neigh | 5.789 | 5.9686 | 6.3288 | 5.7 | 14.74
Comm | 1.0665 | 2.3361 | 3.0951 | 47.3 | 5.77
Output | 0.0084313 | 0.0090441 | 0.010404 | 0.6 | 0.02
Modify | 1.1111 | 1.2088 | 1.275 | 4.6 | 2.98
Other | | 0.4004 | | | 0.99
Nlocal: 372364 ave 376048 max 370934 min
Histogram: 46 7 11 0 0 1 13 2 0 8
Nghost: 98125.6 ave 100550 max 95026 min
Histogram: 15 1 8 0 7 25 0 0 6 26
Neighs: 1.40478e+07 ave 1.41975e+07 max 1.39813e+07 min
Histogram: 25 22 13 4 0 4 7 5 4 4
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:00:44
[MAQAO] Info: 87/88 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11
To display your profiling results:
###############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
###############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_11 #
###############################################################################################################################################################################################################
* [MAQAO] Info: Detected 96 Lprof instances in ip-172-31-47-249.ec2.internal.
If this is incorrect, rerun with number-processes-per-node=X
[0mOMP: pid 191610 tid 191610 thread 0 bound to OS proc set {95}
OMP: pid 191633 tid 191633 thread 0 bound to OS proc set {39}
OMP: pid 191631 tid 191631 thread 0 bound to OS proc set {15}
OMP: pid 191612 tid 191612 thread 0 bound to OS proc set {85}
OMP: pid 191632 tid 191632 thread 0 bound to OS proc set {29}
OMP: pid 191696 tid 191696 thread 0 bound to OS proc set {91}
OMP: pid 191614 tid 191614 thread 0 bound to OS proc set {90}
OMP: pid 191618 tid 191618 thread 0 bound to OS proc set {92}
OMP: pid 191620 tid 191620 thread 0 bound to OS proc set {93}
OMP: pid 191617 tid 191617 thread 0 bound to OS proc set {94}
OMP: pid 191678 tid 191678 thread 0 bound to OS proc set {83}
OMP: pid 191627 tid 191627 thread 0 bound to OS proc set {11}
OMP: pid 191650 tid 191650 thread 0 bound to OS proc set {59}
OMP: pid 191611 tid 191611 thread 0 bound to OS proc set {0}
OMP: pid 191622 tid 191622 thread 0 bound to OS proc set {1}
OMP: pid 191666 tid 191666 thread 0 bound to OS proc set {62}
LAMMPS (22 Jul 2025)
OMP: pid 191615 tid 191615 thread 0 bound to OS proc set {88}
OMP: pid 191619 tid 191619 thread 0 bound to OS proc set {89}
using 1 OpenMP thread(s) per MPI task
OMP: pid 191654 tid 191654 thread 0 bound to OS proc set {49}
OMP: pid 191653 tid 191653 thread 0 bound to OS proc set {2}
OMP: pid 191649 tid 191649 thread 0 bound to OS proc set {45}
OMP: pid 191646 tid 191646 thread 0 bound to OS proc set {46}
OMP: pid 191652 tid 191652 thread 0 bound to OS proc set {48}
OMP: pid 191651 tid 191651 thread 0 bound to OS proc set {50}
Lattice spacing in x,y,z = 3.615 3.615 3.615
OMP: pid 191660 tid 191660 thread 0 bound to OS proc set {63}
OMP: pid 191664 tid 191664 thread 0 bound to OS proc set {67}
OMP: pid 191703 tid 191703 thread 0 bound to OS proc set {84}
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
OMP: pid 191616 tid 191616 thread 0 bound to OS proc set {35}
OMP: pid 191674 tid 191674 thread 0 bound to OS proc set {65}
OMP: pid 191675 tid 191675 thread 0 bound to OS proc set {72}
OMP: pid 191688 tid 191688 thread 0 bound to OS proc set {73}
OMP: pid 191671 tid 191671 thread 0 bound to OS proc set {75}
OMP: pid 191687 tid 191687 thread 0 bound to OS proc set {82}
OMP: pid 191695 tid 191695 thread 0 bound to OS proc set {27}
OMP: pid 191677 tid 191677 thread 0 bound to OS proc set {74}
OMP: pid 191634 tid 191634 thread 0 bound to OS proc set {34}
OMP: pid 191672 tid 191672 thread 0 bound to OS proc set {70}
OMP: pid 191670 tid 191670 thread 0 bound to OS proc set {61}
OMP: pid 191698 tid 191698 thread 0 bound to OS proc set {24}
OMP: pid 191648 tid 191648 thread 0 bound to OS proc set {55}
OMP: pid 191669 tid 191669 thread 0 bound to OS proc set {64}
OMP: pid 191658 tid 191658 thread 0 bound to OS proc set {58}
OMP: pid 191663 tid 191663 thread 0 bound to OS proc set {60}
OMP: pid 191626 tid 191626 thread 0 bound to OS proc set {10}
OMP: pid 191665 tid 191665 thread 0 bound to OS proc set {71}
OMP: pid 191690 tid 191690 thread 0 bound to OS proc set {80}
OMP: pid 191641 tid 191641 thread 0 bound to OS proc set {47}
OMP: pid 191644 tid 191644 thread 0 bound to OS proc set {51}
OMP: pid 191673 tid 191673 thread 0 bound to OS proc set {68}
OMP: pid 191630 tid 191630 thread 0 bound to OS proc set {12}
OMP: pid 191699 tid 191699 thread 0 bound to OS proc set {81}
OMP: pid 191701 tid 191701 thread 0 bound to OS proc set {25}
OMP: pid 191685 tid 191685 thread 0 bound to OS proc set {76}
OMP: pid 191679 tid 191679 thread 0 bound to OS proc set {78}
OMP: pid 191661 tid 191661 thread 0 bound to OS proc set {56}
OMP: pid 191680 tid 191680 thread 0 bound to OS proc set {69}
OMP: pid 191656 tid 191656 thread 0 bound to OS proc set {52}
OMP: pid 191697 tid 191697 thread 0 bound to OS proc set {77}
OMP: pid 191613 tid 191613 thread 0 bound to OS proc set {30}
OMP: pid 191625 tid 191625 thread 0 bound to OS proc set {5}
OMP: pid 191692 tid 191692 thread 0 bound to OS proc set {22}
OMP: pid 191642 tid 191642 thread 0 bound to OS proc set {37}
OMP: pid 191668 tid 191668 thread 0 bound to OS proc set {57}
OMP: pid 191676 tid 191676 thread 0 bound to OS proc set {79}
OMP: pid 191702 tid 191702 thread 0 bound to OS proc set {26}
OMP: pid 191662 tid 191662 thread 0 bound to OS proc set {53}
OMP: pid 191655 tid 191655 thread 0 bound to OS proc set {54}
OMP: pid 191667 tid 191667 thread 0 bound to OS proc set {66}
OMP: pid 191623 tid 191623 thread 0 bound to OS proc set {7}
OMP: pid 191638 tid 191638 thread 0 bound to OS proc set {36}
OMP: pid 191647 tid 191647 thread 0 bound to OS proc set {44}
OMP: pid 191693 tid 191693 thread 0 bound to OS proc set {87}
OMP: pid 191657 tid 191657 thread 0 bound to OS proc set {3}
OMP: pid 191624 tid 191624 thread 0 bound to OS proc set {8}
OMP: pid 191645 tid 191645 thread 0 bound to OS proc set {41}
OMP: pid 191700 tid 191700 thread 0 bound to OS proc set {86}
OMP: pid 191621 tid 191621 thread 0 bound to OS proc set {6}
OMP: pid 191683 tid 191683 thread 0 bound to OS proc set {13}
OMP: pid 191629 tid 191629 thread 0 bound to OS proc set {14}
OMP: pid 191686 tid 191686 thread 0 bound to OS proc set {23}
OMP: pid 191639 tid 191639 thread 0 bound to OS proc set {33}
OMP: pid 191636 tid 191636 thread 0 bound to OS proc set {38}
OMP: pid 191643 tid 191643 thread 0 bound to OS proc set {42}
OMP: pid 191705 tid 191705 thread 0 bound to OS proc set {28}
OMP: pid 191628 tid 191628 thread 0 bound to OS proc set {9}
OMP: pid 191637 tid 191637 thread 0 bound to OS proc set {43}
OMP: pid 191659 tid 191659 thread 0 bound to OS proc set {4}
OMP: pid 191681 tid 191681 thread 0 bound to OS proc set {16}
OMP: pid 191689 tid 191689 thread 0 bound to OS proc set {17}
OMP: pid 191691 tid 191691 thread 0 bound to OS proc set {20}
OMP: pid 191694 tid 191694 thread 0 bound to OS proc set {21}
OMP: pid 191704 tid 191704 thread 0 bound to OS proc set {31}
OMP: pid 191635 tid 191635 thread 0 bound to OS proc set {32}
OMP: pid 191640 tid 191640 thread 0 bound to OS proc set {40}
OMP: pid 191684 tid 191684 thread 0 bound to OS proc set {18}
OMP: pid 191682 tid 191682 thread 0 bound to OS proc set {19}
6 by 4 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.062 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 133.3 | 135.2 | 136.8 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
Loop time of 2.71643 on 96 procs for 10 steps with 32768000 atoms
Performance: 1.590 ns/day, 15.091 hours/ns, 3.681 timesteps/s, 120.629 Matom-step/s
99.4% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0213 | 2.0622 | 2.1004 | 1.4 | 75.91
Neigh | 0.31251 | 0.31742 | 0.32648 | 0.5 | 11.69
Comm | 0.066534 | 0.10969 | 0.15191 | 6.5 | 4.04
Output | 0.0028277 | 0.0029309 | 0.0031895 | 0.1 | 0.11
Modify | 0.16205 | 0.18038 | 0.18709 | 1.1 | 6.64
Other | | 0.04383 | | | 1.61
Nlocal: 341333 ave 342550 max 340635 min
Histogram: 39 25 0 0 0 0 0 0 11 21
Nghost: 87173.1 ave 88346 max 85099 min
Histogram: 32 0 0 0 0 0 0 0 2 62
Neighs: 1.28138e+07 ave 1.28704e+07 max 1.27717e+07 min
Histogram: 12 18 14 17 3 0 4 12 5 11
Total # of neighbors = 1.2301205e+09
Ave neighs/atom = 37.540299
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 133.3 | 135.3 | 137.2 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.61659 -1.1120972e+08 0 -1.091952e+08 64949.732
50 780.66035 -1.1250592e+08 0 -1.0919935e+08 52288.914
100 798.44003 -1.1258168e+08 0 -1.0919981e+08 51469.262
110 797.58056 -1.1257807e+08 0 -1.0919984e+08 51503.229
Loop time of 38.19 on 96 procs for 100 steps with 32768000 atoms
Performance: 1.131 ns/day, 21.217 hours/ns, 2.618 timesteps/s, 85.803 Matom-step/s
99.6% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 28.735 | 29.062 | 29.292 | 2.7 | 76.10
Neigh | 5.5818 | 5.7115 | 5.8798 | 2.9 | 14.96
Comm | 0.95253 | 1.2837 | 1.6956 | 17.7 | 3.36
Output | 0.0084549 | 0.0088352 | 0.011023 | 0.3 | 0.02
Modify | 1.5591 | 1.7613 | 1.8453 | 6.2 | 4.61
Other | | 0.3631 | | | 0.95
Nlocal: 341333 ave 342676 max 340281 min
Histogram: 6 21 22 14 1 0 0 2 15 15
Nghost: 87085.4 ave 88566 max 84969 min
Histogram: 21 11 0 0 0 0 1 15 36 12
Neighs: 1.28772e+07 ave 1.29441e+07 max 1.2825e+07 min
Histogram: 7 11 20 16 9 2 8 8 11 4
Total # of neighbors = 1.2362091e+09
Ave neighs/atom = 37.726109
Neighbor list builds = 17
Dangerous builds = 4
Total wall time: 0:00:42
[MAQAO] Info: 95/96 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12
To display your profiling results:
###############################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
###############################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1279/intel/LAMMPS/run/oneview_runs/multicore/armclang/oneview_results_1753966900/tools/lprof_npsu_run_12 #
###############################################################################################################################################################################################################
