* [MAQAO] Info: Detected 192 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
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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)
8 by 4 by 6 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 = 0.014 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) = 68.4 | 69.61 | 70.89 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 1.49445 on 192 procs for 10 steps with 32768000 atoms
Performance: 2.891 ns/day, 8.302 hours/ns, 6.691 timesteps/s, 219.265 Matom-step/s
98.4% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0931 | 1.1142 | 1.1424 | 0.9 | 74.55
Neigh | 0.17809 | 0.18489 | 0.19558 | 0.8 | 12.37
Comm | 0.045533 | 0.071858 | 0.10749 | 4.5 | 4.81
Output | 0.0018198 | 0.0020518 | 0.0025905 | 0.4 | 0.14
Modify | 0.052174 | 0.072415 | 0.082534 | 2.0 | 4.85
Other | | 0.04907 | | | 3.28
Nlocal: 170667 ave 171308 max 169512 min
Histogram: 64 0 0 0 0 0 0 0 13 115
Nghost: 55997.1 ave 56418 max 55762 min
Histogram: 27 61 32 8 0 4 15 27 13 5
Neighs: 6.42419e+06 ave 6.47799e+06 max 6.37962e+06 min
Histogram: 64 0 1 56 7 0 0 0 2 62
Total # of neighbors = 1.2334454e+09
Ave neighs/atom = 37.641767
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) = 68.74 | 69.77 | 70.91 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 106.615 on 192 procs for 500 steps with 32768000 atoms
Performance: 2.026 ns/day, 11.846 hours/ns, 4.690 timesteps/s, 153.675 Matom-step/s
97.4% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 79.235 | 80.818 | 82.696 | 8.3 | 75.80
Neigh | 16.067 | 16.509 | 16.887 | 4.8 | 15.48
Comm | 3.0772 | 4.8906 | 6.4862 | 34.9 | 4.59
Output | 0.018537 | 0.021372 | 0.027787 | 1.3 | 0.02
Modify | 2.562 | 3.1362 | 3.6649 | 14.7 | 2.94
Other | | 1.24 | | | 1.16
Nlocal: 170667 ave 171683 max 169136 min
Histogram: 6 31 24 3 0 0 10 43 59 16
Nghost: 55896.7 ave 56658 max 55273 min
Histogram: 5 9 23 43 36 39 24 7 4 2
Neighs: 6.44217e+06 ave 6.50586e+06 max 6.38063e+06 min
Histogram: 8 36 22 19 34 9 0 10 26 28
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:02:09
[MAQAO] Info: 191/192 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0
To display your profiling results:
#######################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#######################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758047147/tools/lprof_npsu_run_0 #
#######################################################################################################################################################################################################################
