* [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 = 0.062 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 2.91959 on 96 procs for 10 steps with 32768000 atoms
Performance: 1.480 ns/day, 16.220 hours/ns, 3.425 timesteps/s, 112.235 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 | 2.2085 | 2.2501 | 2.2938 | 1.4 | 77.07
Neigh | 0.31707 | 0.32141 | 0.32786 | 0.5 | 11.01
Comm | 0.078837 | 0.12521 | 0.17029 | 6.3 | 4.29
Output | 0.002832 | 0.0029238 | 0.0031891 | 0.1 | 0.10
Modify | 0.15457 | 0.17289 | 0.18244 | 1.5 | 5.92
Other | | 0.04707 | | | 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 39.5492 on 96 procs for 100 steps with 32768000 atoms
Performance: 1.092 ns/day, 21.972 hours/ns, 2.528 timesteps/s, 82.854 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 | 29.851 | 30.262 | 30.523 | 3.0 | 76.52
Neigh | 5.6922 | 5.8269 | 6.0018 | 3.2 | 14.73
Comm | 1.0036 | 1.3399 | 1.8725 | 19.0 | 3.39
Output | 0.0084644 | 0.0088572 | 0.011636 | 0.4 | 0.02
Modify | 1.6209 | 1.7407 | 1.8069 | 4.2 | 4.40
Other | | 0.3708 | | | 0.94
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: 0:00:44
[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_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_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_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_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_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_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_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_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_gcc_2/tools/lprof_npsu_run_0 #
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