* [MAQAO] Info: Detected 192 Lprof instances in gmz17.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 = 0.015 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: GNU C++ 14.2.0
SIMD compiler directives: Disabled
Precision: mixed
----------------------------------------------------------
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/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1445 | 1490 | 1544 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.969
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.603
Loop time of 1.2268 on 192 procs for 10 steps with 32768000 atoms
Performance: 3.521 ns/day, 6.816 hours/ns, 8.151 timesteps/s, 267.102 Matom-step/s
99.0% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.88906 | 0.90761 | 0.92741 | 0.8 | 73.98
Neigh | 0.12235 | 0.12695 | 0.12932 | 0.4 | 10.35
Comm | 0.064891 | 0.079072 | 0.10137 | 2.8 | 6.45
Output | 0.0017079 | 0.0027042 | 0.0050139 | 1.5 | 0.22
Modify | 0.066058 | 0.079732 | 0.089202 | 1.6 | 6.50
Other | | 0.03072 | | | 2.50
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: 6.4242e+06 ave 6.47799e+06 max 6.37962e+06 min
Histogram: 64 0 1 56 7 0 0 0 2 62
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641768
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: GNU C++ 14.2.0
SIMD compiler directives: Disabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1445 | 1490 | 1544 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.603
50 780.89879 -1.1250693e+08 0 -1.0919936e+08 52278.946
100 798.3417 -1.1258126e+08 0 -1.0919981e+08 51472.989
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.285
200 797.61746 -1.1257821e+08 0 -1.0919982e+08 51537.356
250 797.85519 -1.1257922e+08 0 -1.0919983e+08 51529.081
300 797.68663 -1.125785e+08 0 -1.0919982e+08 51538.828
350 797.80495 -1.12579e+08 0 -1.0919982e+08 51537.476
400 797.74798 -1.1257875e+08 0 -1.0919981e+08 51540.407
450 797.84575 -1.1257916e+08 0 -1.0919981e+08 51536.963
500 797.72456 -1.1257864e+08 0 -1.091998e+08 51543.034
510 797.68335 -1.1257846e+08 0 -1.091998e+08 51545.132
Loop time of 86.6707 on 192 procs for 500 steps with 32768000 atoms
Performance: 2.492 ns/day, 9.630 hours/ns, 5.769 timesteps/s, 189.037 Matom-step/s
99.0% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 64.223 | 64.738 | 65.351 | 3.0 | 74.69
Neigh | 10.862 | 11.045 | 11.211 | 2.8 | 12.74
Comm | 4.6908 | 5.5007 | 6.8457 | 17.4 | 6.35
Output | 0.018917 | 0.029941 | 0.052558 | 4.3 | 0.03
Modify | 2.6688 | 4.0226 | 4.5161 | 15.0 | 4.64
Other | | 1.334 | | | 1.54
Nlocal: 170667 ave 171682 max 169135 min
Histogram: 6 31 24 3 0 0 10 44 57 17
Nghost: 55896.6 ave 56660 max 55270 min
Histogram: 5 8 24 42 37 39 23 8 4 2
Neighs: 6.44217e+06 ave 6.50585e+06 max 6.38058e+06 min
Histogram: 8 36 21 20 34 9 0 10 26 28
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747093
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:28
[MAQAO] Info: 191/192 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/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_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/defaults/gcc/oneview_results_1758135653/tools/lprof_npsu_run_0 #
####################################################################################################################################################################################################################
