* [MAQAO] Info: Detected 64 Lprof instances in ip-172-31-18-66.
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)
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 = 0.101 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 5.6537 on 64 procs for 10 steps with 32768000 atoms
Performance: 0.764 ns/day, 31.409 hours/ns, 1.769 timesteps/s, 57.959 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 | 4.3393 | 4.4166 | 4.5053 | 1.9 | 78.12
Neigh | 0.63969 | 0.64816 | 0.68938 | 0.8 | 11.46
Comm | 0.10915 | 0.20972 | 0.29291 | 9.6 | 3.71
Output | 0.0047791 | 0.0049692 | 0.0052739 | 0.2 | 0.09
Modify | 0.29788 | 0.30648 | 0.31271 | 0.6 | 5.42
Other | | 0.06779 | | | 1.20
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
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 425.344 on 64 procs for 500 steps with 32768000 atoms
Performance: 0.508 ns/day, 47.260 hours/ns, 1.176 timesteps/s, 38.519 Matom-step/s
99.7% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 331.01 | 333.77 | 336.03 | 5.9 | 78.47
Neigh | 62.453 | 63.151 | 64.27 | 5.6 | 14.85
Comm | 7.9506 | 10.363 | 13.456 | 37.9 | 2.44
Output | 0.05344 | 0.054468 | 0.060492 | 0.4 | 0.01
Modify | 15.145 | 15.37 | 15.517 | 2.2 | 3.61
Other | | 2.634 | | | 0.62
Nlocal: 512000 ave 512543 max 511487 min
Histogram: 4 5 8 6 12 8 8 4 6 3
Nghost: 120003 ave 120514 max 119463 min
Histogram: 3 6 4 8 8 12 5 9 5 4
Neighs: 1.93264e+07 ave 1.93672e+07 max 1.92931e+07 min
Histogram: 7 8 9 5 8 10 2 7 3 5
Total # of neighbors = 1.2368917e+09
Ave neighs/atom = 37.746939
Neighbor list builds = 86
Dangerous builds = 22
Total wall time: 0:07:14
[MAQAO] Info: 63/64 lprof instances finished
Your experiment path is /home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/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/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/Tools/QaaS/qaas_runs/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_1/run_1753973432/OV1_500_steps_gcc_1/tools/lprof_npsu_run_0 #
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