* [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 = 0.105 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 1599.951 -1.1599872e+08 0 -1.0922197e+08 18703.584
10 475.59797 -1.1120985e+08 0 -1.0919541e+08 64947.901
Loop time of 5.61595 on 64 procs for 10 steps with 32768000 atoms
Performance: 0.769 ns/day, 31.200 hours/ns, 1.781 timesteps/s, 58.348 Matom-step/s
99.9% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.3248 | 4.4017 | 4.4925 | 2.0 | 78.38
Neigh | 0.61634 | 0.62444 | 0.65136 | 0.7 | 11.12
Comm | 0.11145 | 0.21158 | 0.2928 | 9.8 | 3.77
Output | 0.0047729 | 0.0048966 | 0.0051771 | 0.1 | 0.09
Modify | 0.29701 | 0.30583 | 0.31196 | 0.7 | 5.45
Other | | 0.06754 | | | 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: 1.92207e+07 ave 1.92462e+07 max 1.91936e+07 min
Histogram: 3 10 11 5 2 2 6 9 10 6
Total # of neighbors = 1.2301218e+09
Ave neighs/atom = 37.540337
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
10 475.59797 -1.1120985e+08 0 -1.0919541e+08 64947.901
50 780.63518 -1.1250602e+08 0 -1.0919956e+08 52287.384
100 798.41578 -1.1258178e+08 0 -1.0920002e+08 51467.683
150 797.59498 -1.1257832e+08 0 -1.0920003e+08 51523.972
200 797.46969 -1.1257779e+08 0 -1.0920003e+08 51541.064
250 797.67788 -1.1257868e+08 0 -1.0920004e+08 51532.128
300 797.70731 -1.125788e+08 0 -1.0920003e+08 51535.039
350 797.727 -1.1257888e+08 0 -1.0920003e+08 51535.135
400 797.78288 -1.1257912e+08 0 -1.0920003e+08 51533.93
450 797.69108 -1.1257872e+08 0 -1.0920002e+08 51539.727
500 797.75172 -1.1257897e+08 0 -1.0920002e+08 51538.78
510 797.77456 -1.1257907e+08 0 -1.0920002e+08 51536.159
Loop time of 424.223 on 64 procs for 500 steps with 32768000 atoms
Performance: 0.509 ns/day, 47.136 hours/ns, 1.179 timesteps/s, 38.621 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 | 331.91 | 334.69 | 336.9 | 6.1 | 78.89
Neigh | 60.731 | 61.373 | 62.183 | 4.6 | 14.47
Comm | 7.6105 | 10.056 | 12.641 | 39.2 | 2.37
Output | 0.053597 | 0.055057 | 0.061711 | 0.5 | 0.01
Modify | 15.215 | 15.363 | 15.523 | 2.0 | 3.62
Other | | 2.687 | | | 0.63
Nlocal: 512000 ave 512540 max 511488 min
Histogram: 4 5 8 6 12 8 8 4 6 3
Nghost: 120003 ave 120513 max 119466 min
Histogram: 3 6 4 8 8 12 5 9 5 4
Neighs: 1.93265e+07 ave 1.93671e+07 max 1.92932e+07 min
Histogram: 7 8 8 6 8 9 2 8 3 5
Total # of neighbors = 1.2368931e+09
Ave neighs/atom = 37.746982
Neighbor list builds = 86
Dangerous builds = 22
Total wall time: 0:07:13
[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_3/run_1753973976/OV1_500_steps_gcc_3/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/175-396-1323/intel/LAMMPS/run/base_runs/compilers/gcc_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/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_3/run_1753973976/OV1_500_steps_gcc_3/tools/lprof_npsu_run_0 #
################################################################################################################################################################################################################
