* [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
[0mLAMMPS (22 Jul 2025)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
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 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) = 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 2.8209 on 96 procs for 10 steps with 32768000 atoms
Performance: 1.531 ns/day, 15.672 hours/ns, 3.545 timesteps/s, 116.161 Matom-step/s
99.5% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1202 | 2.1608 | 2.2017 | 1.4 | 76.60
Neigh | 0.31641 | 0.32162 | 0.33614 | 0.5 | 11.40
Comm | 0.069407 | 0.11362 | 0.15667 | 6.5 | 4.03
Output | 0.0028254 | 0.0029475 | 0.0032185 | 0.1 | 0.10
Modify | 0.16011 | 0.1789 | 0.18597 | 1.2 | 6.34
Other | | 0.043 | | | 1.52
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
150 797.61933 -1.1257822e+08 0 -1.0919983e+08 51525.545
200 797.49403 -1.1257768e+08 0 -1.0919982e+08 51542.639
250 797.70218 -1.1257857e+08 0 -1.0919983e+08 51533.704
300 797.73162 -1.125787e+08 0 -1.0919983e+08 51536.615
350 797.75135 -1.1257877e+08 0 -1.0919982e+08 51536.709
400 797.8072 -1.1257901e+08 0 -1.0919982e+08 51535.509
450 797.71547 -1.1257861e+08 0 -1.0919981e+08 51541.299
500 797.776 -1.1257887e+08 0 -1.0919981e+08 51540.358
510 797.79902 -1.1257896e+08 0 -1.0919981e+08 51537.731
Loop time of 201.664 on 96 procs for 500 steps with 32768000 atoms
Performance: 1.071 ns/day, 22.407 hours/ns, 2.479 timesteps/s, 81.244 Matom-step/s
99.7% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 152.46 | 154.62 | 156.07 | 8.5 | 76.67
Neigh | 29.04 | 29.875 | 30.719 | 8.5 | 14.81
Comm | 4.5353 | 6.444 | 9.4966 | 59.3 | 3.20
Output | 0.031583 | 0.032822 | 0.040871 | 0.7 | 0.02
Modify | 8.3663 | 8.9394 | 9.1772 | 7.8 | 4.43
Other | | 1.75 | | | 0.87
Nlocal: 341333 ave 343033 max 340317 min
Histogram: 11 27 22 3 2 1 6 10 10 4
Nghost: 87062.9 ave 88763 max 84612 min
Histogram: 7 17 7 1 0 1 1 31 22 9
Neighs: 1.28843e+07 ave 1.29586e+07 max 1.28319e+07 min
Histogram: 4 17 22 15 8 4 10 2 11 3
Total # of neighbors = 1.2368917e+09
Ave neighs/atom = 37.746939
Neighbor list builds = 86
Dangerous builds = 22
Total wall time: 0:03:26
[MAQAO] Info: 95/96 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-397-2310/intel/LAMMPS/run/base_runs/compilers/gcc_2/run_1753974270/OV1_500_steps_gcc_2/tools/lprof_npsu_run_0 #
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