* [MAQAO] Info: Detected 8 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 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.1.0/mpi/2021.15/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1075596 gmz17.benchmarkcenter.megware.com {0-23,192-215}
[0] MPI startup(): 1 1075594 gmz17.benchmarkcenter.megware.com {24-47,216-239}
[0] MPI startup(): 2 1075593 gmz17.benchmarkcenter.megware.com {48-71,240-263}
[0] MPI startup(): 3 1075597 gmz17.benchmarkcenter.megware.com {72-95,264-287}
[0] MPI startup(): 4 1075592 gmz17.benchmarkcenter.megware.com {96-119,288-311}
[0] MPI startup(): 5 1075591 gmz17.benchmarkcenter.megware.com {120-143,312-335}
[0] MPI startup(): 6 1075590 gmz17.benchmarkcenter.megware.com {144-167,336-359}
[0] MPI startup(): 7 1075595 gmz17.benchmarkcenter.megware.com {168-191,360-383}
OMP: pid 1075592 tid 1075592 thread 0 bound to OS proc set {96}
OMP: pid 1075594 tid 1075594 thread 0 bound to OS proc set {24}
OMP: pid 1075591 tid 1075591 thread 0 bound to OS proc set {120}
OMP: pid 1075597 tid 1075597 thread 0 bound to OS proc set {72}
OMP: pid 1075596 tid 1075596 thread 0 bound to OS proc set {0}
OMP: pid 1075590 tid 1075590 thread 0 bound to OS proc set {144}
OMP: pid 1075595 tid 1075595 thread 0 bound to OS proc set {168}
OMP: pid 1075593 tid 1075593 thread 0 bound to OS proc set {48}
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)
2 by 2 by 2 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 = 0.180 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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) = 3.55e+04 | 3.55e+04 | 3.55e+04 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 11.8806 on 8 procs for 10 steps with 32768000 atoms
Performance: 0.364 ns/day, 66.004 hours/ns, 0.842 timesteps/s, 27.581 Matom-step/s
99.5% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.334 | 10.365 | 10.388 | 0.6 | 87.25
Neigh | 0.6649 | 0.66842 | 0.6741 | 0.3 | 5.63
Comm | 0.55084 | 0.5743 | 0.60463 | 2.5 | 4.83
Output | 0.013369 | 0.013463 | 0.013592 | 0.1 | 0.11
Modify | 0.21237 | 0.21469 | 0.21573 | 0.2 | 1.81
Other | | 0.04441 | | | 0.37
Nlocal: 4.096e+06 ave 4.09634e+06 max 4.09569e+06 min
Histogram: 1 0 1 0 3 2 0 0 0 1
Nghost: 463851 ave 464163 max 463508 min
Histogram: 1 0 0 0 2 3 0 1 0 1
Neighs: 1.54181e+08 ave 1.54189e+08 max 1.54171e+08 min
Histogram: 1 0 1 0 1 2 0 2 0 1
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 3.55e+04 | 3.55e+04 | 3.55e+04 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.072
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.469
400 797.74784 -1.1257875e+08 0 -1.0919981e+08 51540.4
450 797.84599 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72447 -1.1257864e+08 0 -1.091998e+08 51543.025
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.151
Loop time of 643.465 on 8 procs for 500 steps with 32768000 atoms
Performance: 0.336 ns/day, 71.496 hours/ns, 0.777 timesteps/s, 25.462 Matom-step/s
99.5% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 528.9 | 530.86 | 532.22 | 4.5 | 82.50
Neigh | 57.277 | 57.443 | 57.669 | 1.9 | 8.93
Comm | 40.851 | 42.407 | 44.265 | 16.5 | 6.59
Output | 0.148 | 0.14816 | 0.14832 | 0.0 | 0.02
Modify | 10.641 | 10.728 | 10.773 | 1.2 | 1.67
Other | | 1.874 | | | 0.29
Nlocal: 4.096e+06 ave 4.09732e+06 max 4.09526e+06 min
Histogram: 1 1 3 1 0 0 1 0 0 1
Nghost: 463820 ave 464564 max 462507 min
Histogram: 1 0 0 1 0 0 1 3 1 1
Neighs: 1.54612e+08 ave 1.54672e+08 max 1.54579e+08 min
Histogram: 2 0 2 2 0 0 1 0 0 1
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:10:59
[MAQAO] Info: 7/8 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_0 #
#######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 64 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 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.1.0/mpi/2021.15/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1076012 gmz17.benchmarkcenter.megware.com {0-2,192-194}
[0] MPI startup(): 1 1076025 gmz17.benchmarkcenter.megware.com {3-5,195-197}
[0] MPI startup(): 2 1076065 gmz17.benchmarkcenter.megware.com {6-8,198-200}
[0] MPI startup(): 3 1076029 gmz17.benchmarkcenter.megware.com {9-11,201-203}
[0] MPI startup(): 4 1076046 gmz17.benchmarkcenter.megware.com {12-14,204-206}
[0] MPI startup(): 5 1076026 gmz17.benchmarkcenter.megware.com {15-17,207-209}
[0] MPI startup(): 6 1076050 gmz17.benchmarkcenter.megware.com {18-20,210-212}
[0] MPI startup(): 7 1076031 gmz17.benchmarkcenter.megware.com {21-23,213-215}
[0] MPI startup(): 8 1076058 gmz17.benchmarkcenter.megware.com {24-26,216-218}
[0] MPI startup(): 9 1076071 gmz17.benchmarkcenter.megware.com {27-29,219-221}
[0] MPI startup(): 10 1076020 gmz17.benchmarkcenter.megware.com {30-32,222-224}
[0] MPI startup(): 11 1076041 gmz17.benchmarkcenter.megware.com {33-35,225-227}
[0] MPI startup(): 12 1076055 gmz17.benchmarkcenter.megware.com {36-38,228-230}
[0] MPI startup(): 13 1076008 gmz17.benchmarkcenter.megware.com {39-41,231-233}
[0] MPI startup(): 14 1076064 gmz17.benchmarkcenter.megware.com {42-44,234-236}
[0] MPI startup(): 15 1076030 gmz17.benchmarkcenter.megware.com {45-47,237-239}
[0] MPI startup(): 16 1076054 gmz17.benchmarkcenter.megware.com {48-50,240-242}
[0] MPI startup(): 17 1076034 gmz17.benchmarkcenter.megware.com {51-53,243-245}
[0] MPI startup(): 18 1076042 gmz17.benchmarkcenter.megware.com {54-56,246-248}
[0] MPI startup(): 19 1076027 gmz17.benchmarkcenter.megware.com {57-59,249-251}
[0] MPI startup(): 20 1076043 gmz17.benchmarkcenter.megware.com {60-62,252-254}
[0] MPI startup(): 21 1076032 gmz17.benchmarkcenter.megware.com {63-65,255-257}
[0] MPI startup(): 22 1076028 gmz17.benchmarkcenter.megware.com {66-68,258-260}
[0] MPI startup(): 23 1076053 gmz17.benchmarkcenter.megware.com {69-71,261-263}
[0] MPI startup(): 24 1076017 gmz17.benchmarkcenter.megware.com {72-74,264-266}
[0] MPI startup(): 25 1076063 gmz17.benchmarkcenter.megware.com {75-77,267-269}
[0] MPI startup(): 26 1076021 gmz17.benchmarkcenter.megware.com {78-80,270-272}
[0] MPI startup(): 27 1076035 gmz17.benchmarkcenter.megware.com {81-83,273-275}
[0] MPI startup(): 28 1076067 gmz17.benchmarkcenter.megware.com {84-86,276-278}
[0] MPI startup(): 29 1076011 gmz17.benchmarkcenter.megware.com {87-89,279-281}
[0] MPI startup(): 30 1076009 gmz17.benchmarkcenter.megware.com {90-92,282-284}
[0] MPI startup(): 31 1076060 gmz17.benchmarkcenter.megware.com {93-95,285-287}
[0] MPI startup(): 32 1076059 gmz17.benchmarkcenter.megware.com {96-98,288-290}
[0] MPI startup(): 33 1076049 gmz17.benchmarkcenter.megware.com {99-101,291-293}
[0] MPI startup(): 34 1076066 gmz17.benchmarkcenter.megware.com {102-104,294-296}
[0] MPI startup(): 35 1076024 gmz17.benchmarkcenter.megware.com {105-107,297-299}
[0] MPI startup(): 36 1076069 gmz17.benchmarkcenter.megware.com {108-110,300-302}
[0] MPI startup(): 37 1076045 gmz17.benchmarkcenter.megware.com {111-113,303-305}
[0] MPI startup(): 38 1076033 gmz17.benchmarkcenter.megware.com {114-116,306-308}
[0] MPI startup(): 39 1076068 gmz17.benchmarkcenter.megware.com {117-119,309-311}
[0] MPI startup(): 40 1076015 gmz17.benchmarkcenter.megware.com {120-122,312-314}
[0] MPI startup(): 41 1076022 gmz17.benchmarkcenter.megware.com {123-125,315-317}
[0] MPI startup(): 42 1076016 gmz17.benchmarkcenter.megware.com {126-128,318-320}
[0] MPI startup(): 43 1076018 gmz17.benchmarkcenter.megware.com {129-131,321-323}
[0] MPI startup(): 44 1076062 gmz17.benchmarkcenter.megware.com {132-134,324-326}
[0] MPI startup(): 45 1076037 gmz17.benchmarkcenter.megware.com {135-137,327-329}
[0] MPI startup(): 46 1076036 gmz17.benchmarkcenter.megware.com {138-140,330-332}
[0] MPI startup(): 47 1076070 gmz17.benchmarkcenter.megware.com {141-143,333-335}
[0] MPI startup(): 48 1076038 gmz17.benchmarkcenter.megware.com {144-146,336-338}
[0] MPI startup(): 49 1076048 gmz17.benchmarkcenter.megware.com {147-149,339-341}
[0] MPI startup(): 50 1076047 gmz17.benchmarkcenter.megware.com {150-152,342-344}
[0] MPI startup(): 51 1076010 gmz17.benchmarkcenter.megware.com {153-155,345-347}
[0] MPI startup(): 52 1076044 gmz17.benchmarkcenter.megware.com {156-158,348-350}
[0] MPI startup(): 53 1076052 gmz17.benchmarkcenter.megware.com {159-161,351-353}
[0] MPI startup(): 54 1076014 gmz17.benchmarkcenter.megware.com {162-164,354-356}
[0] MPI startup(): 55 1076061 gmz17.benchmarkcenter.megware.com {165-167,357-359}
[0] MPI startup(): 56 1076056 gmz17.benchmarkcenter.megware.com {168-170,360-362}
[0] MPI startup(): 57 1076019 gmz17.benchmarkcenter.megware.com {171-173,363-365}
[0] MPI startup(): 58 1076040 gmz17.benchmarkcenter.megware.com {174-176,366-368}
[0] MPI startup(): 59 1076039 gmz17.benchmarkcenter.megware.com {177-179,369-371}
[0] MPI startup(): 60 1076023 gmz17.benchmarkcenter.megware.com {180-182,372-374}
[0] MPI startup(): 61 1076051 gmz17.benchmarkcenter.megware.com {183-185,375-377}
[0] MPI startup(): 62 1076057 gmz17.benchmarkcenter.megware.com {186-188,378-380}
[0] MPI startup(): 63 1076013 gmz17.benchmarkcenter.megware.com {189-191,381-383}
OMP: pid 1076065 tid 1076065 thread 0 bound to OS proc set {6}
OMP: pid 1076046 tid 1076046 thread 0 bound to OS proc set {12}
OMP: pid 1076050 tid 1076050 thread 0 bound to OS proc set {18}
OMP: pid 1076055 tid 1076055 thread 0 bound to OS proc set {36}
OMP: pid 1076030 tid 1076030 thread 0 bound to OS proc set {45}
OMP: pid 1076031 tid 1076031 thread 0 bound to OS proc set {21}
OMP: pid 1076029 tid 1076029 thread 0 bound to OS proc set {9}
OMP: pid 1076064 tid 1076064 thread 0 bound to OS proc set {42}
OMP: pid 1076020 tid 1076020 thread 0 bound to OS proc set {30}
OMP: pid 1076043 tid 1076043 thread 0 bound to OS proc set {60}
OMP: pid 1076008 tid 1076008 thread 0 bound to OS proc set {39}
OMP: pid 1076025 tid 1076025 thread 0 bound to OS proc set {3}
OMP: pid 1076069 tid 1076069 thread 0 bound to OS proc set {108}
OMP: pid 1076027 tid 1076027 thread 0 bound to OS proc set {57}
OMP: pid 1076053 tid 1076053 thread 0 bound to OS proc set {69}
OMP: pid 1076015 tid 1076015 thread 0 bound to OS proc set {120}
OMP: pid 1076042 tid 1076042 thread 0 bound to OS proc set {54}
OMP: pid 1076035 tid 1076035 thread 0 bound to OS proc set {81}
OMP: pid 1076060 tid 1076060 thread 0 bound to OS proc set {93}
OMP: pid 1076061 tid 1076061 thread 0 bound to OS proc set {165}
OMP: pid 1076017 tid 1076017 thread 0 bound to OS proc set {72}
OMP: pid 1076049 tid 1076049 thread 0 bound to OS proc set {99}
OMP: pid 1076034 tid 1076034 thread 0 bound to OS proc set {51}
OMP: pid 1076014 tid 1076014 thread 0 bound to OS proc set {162}
OMP: pid 1076058 tid 1076058 thread 0 bound to OS proc set {24}
OMP: pid 1076063 tid 1076063 thread 0 bound to OS proc set {75}
OMP: pid 1076044 tid 1076044 thread 0 bound to OS proc set {156}
OMP: pid 1076033 tid 1076033 thread 0 bound to OS proc set {114}
OMP: pid 1076024 tid 1076024 thread 0 bound to OS proc set {105}
OMP: pid 1076067 tid 1076067 thread 0 bound to OS proc set {84}
OMP: pid 1076041 tid 1076041 thread 0 bound to OS proc set {33}
OMP: pid 1076045 tid 1076045 thread 0 bound to OS proc set {111}
OMP: pid 1076054 tid 1076054 thread 0 bound to OS proc set {48}
OMP: pid 1076019 tid 1076019 thread 0 bound to OS proc set {171}
OMP: pid 1076028 tid 1076028 thread 0 bound to OS proc set {66}
OMP: pid 1076021 tid 1076021 thread 0 bound to OS proc set {78}
OMP: pid 1076012 tid 1076012 thread 0 bound to OS proc set {0}
OMP: pid 1076048 tid 1076048 thread 0 bound to OS proc set {147}
OMP: pid 1076047 tid 1076047 thread 0 bound to OS proc set {150}
OMP: pid 1076022 tid 1076022 thread 0 bound to OS proc set {123}
OMP: pid 1076009 tid 1076009 thread 0 bound to OS proc set {90}
OMP: pid 1076018 tid 1076018 thread 0 bound to OS proc set {129}
OMP: pid 1076023 tid 1076023 thread 0 bound to OS proc set {180}
OMP: pid 1076068 tid 1076068 thread 0 bound to OS proc set {117}
OMP: pid 1076032 tid 1076032 thread 0 bound to OS proc set {63}
LAMMPS (22 Jul 2025)
OMP: pid 1076039 tid 1076039 thread 0 bound to OS proc set {177}
OMP: pid 1076071 tid 1076071 thread 0 bound to OS proc set {27}
OMP: pid 1076011 tid 1076011 thread 0 bound to OS proc set {87}
OMP: pid 1076026 tid 1076026 thread 0 bound to OS proc set {15}
OMP: pid 1076052 tid 1076052 thread 0 bound to OS proc set {159}
OMP: pid 1076062 tid 1076062 thread 0 bound to OS proc set {132}
OMP: pid 1076056 tid 1076056 thread 0 bound to OS proc set {168}
OMP: pid 1076036 tid 1076036 thread 0 bound to OS proc set {138}
OMP: pid 1076038 tid 1076038 thread 0 bound to OS proc set {144}
OMP: pid 1076010 tid 1076010 thread 0 bound to OS proc set {153}
OMP: pid 1076057 tid 1076057 thread 0 bound to OS proc set {186}
OMP: pid 1076013 tid 1076013 thread 0 bound to OS proc set {189}
OMP: pid 1076040 tid 1076040 thread 0 bound to OS proc set {174}
OMP: pid 1076016 tid 1076016 thread 0 bound to OS proc set {126}
OMP: pid 1076070 tid 1076070 thread 0 bound to OS proc set {141}
OMP: pid 1076066 tid 1076066 thread 0 bound to OS proc set {102}
OMP: pid 1076037 tid 1076037 thread 0 bound to OS proc set {135}
OMP: pid 1076059 tid 1076059 thread 0 bound to OS proc set {96}
OMP: pid 1076051 tid 1076051 thread 0 bound to OS proc set {183}
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 = 0.028 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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) = 4322 | 4455 | 4591 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 1.7064 on 64 procs for 10 steps with 32768000 atoms
Performance: 2.532 ns/day, 9.480 hours/ns, 5.860 timesteps/s, 192.030 Matom-step/s
99.2% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3693 | 1.3842 | 1.4043 | 0.7 | 81.12
Neigh | 0.088037 | 0.08963 | 0.092193 | 0.3 | 5.25
Comm | 0.10461 | 0.13018 | 0.15871 | 3.7 | 7.63
Output | 0.0029897 | 0.0036883 | 0.0054849 | 1.1 | 0.22
Modify | 0.046914 | 0.066914 | 0.08643 | 3.5 | 3.92
Other | | 0.03176 | | | 1.86
Nlocal: 512000 ave 512183 max 511838 min
Histogram: 3 6 5 12 10 6 10 7 3 2
Nghost: 120011 ave 120173 max 119828 min
Histogram: 2 2 8 10 6 9 13 5 6 3
Neighs: 1.92726e+07 ave 1.92962e+07 max 1.92481e+07 min
Histogram: 5 10 9 7 1 1 6 8 11 6
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 4322 | 4455 | 4591 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84599 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72449 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.152
Loop time of 91.3992 on 64 procs for 500 steps with 32768000 atoms
Performance: 2.363 ns/day, 10.155 hours/ns, 5.471 timesteps/s, 179.258 Matom-step/s
99.2% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 70.274 | 70.967 | 71.495 | 3.4 | 77.65
Neigh | 7.6056 | 7.7278 | 7.9537 | 2.5 | 8.46
Comm | 6.6444 | 7.4861 | 8.4114 | 16.0 | 8.19
Output | 0.033934 | 0.04123 | 0.051551 | 2.4 | 0.05
Modify | 3.08 | 3.8381 | 4.4121 | 20.6 | 4.20
Other | | 1.339 | | | 1.46
Nlocal: 512000 ave 512615 max 511468 min
Histogram: 4 6 7 6 8 19 8 0 3 3
Nghost: 120003 ave 120534 max 119389 min
Histogram: 3 1 2 7 20 8 6 7 6 4
Neighs: 1.93265e+07 ave 1.93692e+07 max 1.92929e+07 min
Histogram: 7 6 8 7 9 3 14 7 2 1
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:33
[MAQAO] Info: 63/64 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1
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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_1 #
#######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 96 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 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.1.0/mpi/2021.15/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1078191 gmz17.benchmarkcenter.megware.com {0-1,192-193}
[0] MPI startup(): 1 1078236 gmz17.benchmarkcenter.megware.com {2-3,194-195}
[0] MPI startup(): 2 1078198 gmz17.benchmarkcenter.megware.com {4-5,196-197}
[0] MPI startup(): 3 1078164 gmz17.benchmarkcenter.megware.com {6-7,198-199}
[0] MPI startup(): 4 1078163 gmz17.benchmarkcenter.megware.com {8-9,200-201}
[0] MPI startup(): 5 1078144 gmz17.benchmarkcenter.megware.com {10-11,202-203}
[0] MPI startup(): 6 1078181 gmz17.benchmarkcenter.megware.com {12-13,204-205}
[0] MPI startup(): 7 1078197 gmz17.benchmarkcenter.megware.com {14-15,206-207}
[0] MPI startup(): 8 1078200 gmz17.benchmarkcenter.megware.com {16-17,208-209}
[0] MPI startup(): 9 1078162 gmz17.benchmarkcenter.megware.com {18-19,210-211}
[0] MPI startup(): 10 1078169 gmz17.benchmarkcenter.megware.com {20-21,212-213}
[0] MPI startup(): 11 1078218 gmz17.benchmarkcenter.megware.com {22-23,214-215}
[0] MPI startup(): 12 1078204 gmz17.benchmarkcenter.megware.com {24-25,216-217}
[0] MPI startup(): 13 1078233 gmz17.benchmarkcenter.megware.com {26-27,218-219}
[0] MPI startup(): 14 1078155 gmz17.benchmarkcenter.megware.com {28-29,220-221}
[0] MPI startup(): 15 1078153 gmz17.benchmarkcenter.megware.com {30-31,222-223}
[0] MPI startup(): 16 1078202 gmz17.benchmarkcenter.megware.com {32-33,224-225}
[0] MPI startup(): 17 1078215 gmz17.benchmarkcenter.megware.com {34-35,226-227}
[0] MPI startup(): 18 1078226 gmz17.benchmarkcenter.megware.com {36-37,228-229}
[0] MPI startup(): 19 1078213 gmz17.benchmarkcenter.megware.com {38-39,230-231}
[0] MPI startup(): 20 1078190 gmz17.benchmarkcenter.megware.com {40-41,232-233}
[0] MPI startup(): 21 1078223 gmz17.benchmarkcenter.megware.com {42-43,234-235}
[0] MPI startup(): 22 1078159 gmz17.benchmarkcenter.megware.com {44-45,236-237}
[0] MPI startup(): 23 1078172 gmz17.benchmarkcenter.megware.com {46-47,238-239}
[0] MPI startup(): 24 1078168 gmz17.benchmarkcenter.megware.com {48-49,240-241}
[0] MPI startup(): 25 1078214 gmz17.benchmarkcenter.megware.com {50-51,242-243}
[0] MPI startup(): 26 1078206 gmz17.benchmarkcenter.megware.com {52-53,244-245}
[0] MPI startup(): 27 1078152 gmz17.benchmarkcenter.megware.com {54-55,246-247}
[0] MPI startup(): 28 1078165 gmz17.benchmarkcenter.megware.com {56-57,248-249}
[0] MPI startup(): 29 1078234 gmz17.benchmarkcenter.megware.com {58-59,250-251}
[0] MPI startup(): 30 1078201 gmz17.benchmarkcenter.megware.com {60-61,252-253}
[0] MPI startup(): 31 1078188 gmz17.benchmarkcenter.megware.com {62-63,254-255}
[0] MPI startup(): 32 1078166 gmz17.benchmarkcenter.megware.com {64-65,256-257}
[0] MPI startup(): 33 1078178 gmz17.benchmarkcenter.megware.com {66-67,258-259}
[0] MPI startup(): 34 1078187 gmz17.benchmarkcenter.megware.com {68-69,260-261}
[0] MPI startup(): 35 1078176 gmz17.benchmarkcenter.megware.com {70-71,262-263}
[0] MPI startup(): 36 1078157 gmz17.benchmarkcenter.megware.com {72-73,264-265}
[0] MPI startup(): 37 1078231 gmz17.benchmarkcenter.megware.com {74-75,266-267}
[0] MPI startup(): 38 1078146 gmz17.benchmarkcenter.megware.com {76-77,268-269}
[0] MPI startup(): 39 1078156 gmz17.benchmarkcenter.megware.com {78-79,270-271}
[0] MPI startup(): 40 1078154 gmz17.benchmarkcenter.megware.com {80-81,272-273}
[0] MPI startup(): 41 1078211 gmz17.benchmarkcenter.megware.com {82-83,274-275}
[0] MPI startup(): 42 1078227 gmz17.benchmarkcenter.megware.com {84-85,276-277}
[0] MPI startup(): 43 1078167 gmz17.benchmarkcenter.megware.com {86-87,278-279}
[0] MPI startup(): 44 1078225 gmz17.benchmarkcenter.megware.com {88-89,280-281}
[0] MPI startup(): 45 1078148 gmz17.benchmarkcenter.megware.com {90-91,282-283}
[0] MPI startup(): 46 1078232 gmz17.benchmarkcenter.megware.com {92-93,284-285}
[0] MPI startup(): 47 1078147 gmz17.benchmarkcenter.megware.com {94-95,286-287}
[0] MPI startup(): 48 1078208 gmz17.benchmarkcenter.megware.com {96-97,288-289}
[0] MPI startup(): 49 1078143 gmz17.benchmarkcenter.megware.com {98-99,290-291}
[0] MPI startup(): 50 1078207 gmz17.benchmarkcenter.megware.com {100-101,292-293}
[0] MPI startup(): 51 1078199 gmz17.benchmarkcenter.megware.com {102-103,294-295}
[0] MPI startup(): 52 1078228 gmz17.benchmarkcenter.megware.com {104-105,296-297}
[0] MPI startup(): 53 1078186 gmz17.benchmarkcenter.megware.com {106-107,298-299}
[0] MPI startup(): 54 1078220 gmz17.benchmarkcenter.megware.com {108-109,300-301}
[0] MPI startup(): 55 1078221 gmz17.benchmarkcenter.megware.com {110-111,302-303}
[0] MPI startup(): 56 1078179 gmz17.benchmarkcenter.megware.com {112-113,304-305}
[0] MPI startup(): 57 1078219 gmz17.benchmarkcenter.megware.com {114-115,306-307}
[0] MPI startup(): 58 1078203 gmz17.benchmarkcenter.megware.com {116-117,308-309}
[0] MPI startup(): 59 1078161 gmz17.benchmarkcenter.megware.com {118-119,310-311}
[0] MPI startup(): 60 1078196 gmz17.benchmarkcenter.megware.com {120-121,312-313}
[0] MPI startup(): 61 1078141 gmz17.benchmarkcenter.megware.com {122-123,314-315}
[0] MPI startup(): 62 1078173 gmz17.benchmarkcenter.megware.com {124-125,316-317}
[0] MPI startup(): 63 1078150 gmz17.benchmarkcenter.megware.com {126-127,318-319}
[0] MPI startup(): 64 1078183 gmz17.benchmarkcenter.megware.com {128-129,320-321}
[0] MPI startup(): 65 1078170 gmz17.benchmarkcenter.megware.com {130-131,322-323}
[0] MPI startup(): 66 1078174 gmz17.benchmarkcenter.megware.com {132-133,324-325}
[0] MPI startup(): 67 1078193 gmz17.benchmarkcenter.megware.com {134-135,326-327}
[0] MPI startup(): 68 1078149 gmz17.benchmarkcenter.megware.com {136-137,328-329}
[0] MPI startup(): 69 1078217 gmz17.benchmarkcenter.megware.com {138-139,330-331}
[0] MPI startup(): 70 1078145 gmz17.benchmarkcenter.megware.com {140-141,332-333}
[0] MPI startup(): 71 1078235 gmz17.benchmarkcenter.megware.com {142-143,334-335}
[0] MPI startup(): 72 1078158 gmz17.benchmarkcenter.megware.com {144-145,336-337}
[0] MPI startup(): 73 1078142 gmz17.benchmarkcenter.megware.com {146-147,338-339}
[0] MPI startup(): 74 1078205 gmz17.benchmarkcenter.megware.com {148-149,340-341}
[0] MPI startup(): 75 1078182 gmz17.benchmarkcenter.megware.com {150-151,342-343}
[0] MPI startup(): 76 1078216 gmz17.benchmarkcenter.megware.com {152-153,344-345}
[0] MPI startup(): 77 1078212 gmz17.benchmarkcenter.megware.com {154-155,346-347}
[0] MPI startup(): 78 1078222 gmz17.benchmarkcenter.megware.com {156-157,348-349}
[0] MPI startup(): 79 1078171 gmz17.benchmarkcenter.megware.com {158-159,350-351}
[0] MPI startup(): 80 1078229 gmz17.benchmarkcenter.megware.com {160-161,352-353}
[0] MPI startup(): 81 1078224 gmz17.benchmarkcenter.megware.com {162-163,354-355}
[0] MPI startup(): 82 1078194 gmz17.benchmarkcenter.megware.com {164-165,356-357}
[0] MPI startup(): 83 1078195 gmz17.benchmarkcenter.megware.com {166-167,358-359}
[0] MPI startup(): 84 1078180 gmz17.benchmarkcenter.megware.com {168-169,360-361}
[0] MPI startup(): 85 1078151 gmz17.benchmarkcenter.megware.com {170-171,362-363}
[0] MPI startup(): 86 1078192 gmz17.benchmarkcenter.megware.com {172-173,364-365}
[0] MPI startup(): 87 1078185 gmz17.benchmarkcenter.megware.com {174-175,366-367}
[0] MPI startup(): 88 1078189 gmz17.benchmarkcenter.megware.com {176-177,368-369}
[0] MPI startup(): 89 1078160 gmz17.benchmarkcenter.megware.com {178-179,370-371}
[0] MPI startup(): 90 1078230 gmz17.benchmarkcenter.megware.com {180-181,372-373}
[0] MPI startup(): 91 1078175 gmz17.benchmarkcenter.megware.com {182-183,374-375}
[0] MPI startup(): 92 1078184 gmz17.benchmarkcenter.megware.com {184-185,376-377}
[0] MPI startup(): 93 1078210 gmz17.benchmarkcenter.megware.com {186-187,378-379}
[0] MPI startup(): 94 1078177 gmz17.benchmarkcenter.megware.com {188-189,380-381}
[0] MPI startup(): 95 1078209 gmz17.benchmarkcenter.megware.com {190-191,382-383}
OMP: pid 1078144 tid 1078144 thread 0 bound to OS proc set {10}
OMP: pid 1078162 tid 1078162 thread 0 bound to OS proc set {18}
OMP: pid 1078198 tid 1078198 thread 0 bound to OS proc set {4}
OMP: pid 1078202 tid 1078202 thread 0 bound to OS proc set {32}
OMP: pid 1078215 tid 1078215 thread 0 bound to OS proc set {34}
OMP: pid 1078226 tid 1078226 thread 0 bound to OS proc set {36}
OMP: pid 1078218 tid 1078218 thread 0 bound to OS proc set {22}
OMP: pid 1078200 tid 1078200 thread 0 bound to OS proc set {16}
OMP: pid 1078159 tid 1078159 thread 0 bound to OS proc set {44}
OMP: pid 1078181 tid 1078181 thread 0 bound to OS proc set {12}
OMP: pid 1078178 tid 1078178 thread 0 bound to OS proc set {66}
OMP: pid 1078170 tid 1078170 thread 0 bound to OS proc set {130}
OMP: pid 1078167 tid 1078167 thread 0 bound to OS proc set {86}
OMP: pid 1078213 tid 1078213 thread 0 bound to OS proc set {38}
OMP: pid 1078229 tid 1078229 thread 0 bound to OS proc set {160}
OMP: pid 1078187 tid 1078187 thread 0 bound to OS proc set {68}
OMP: pid 1078184 tid 1078184 thread 0 bound to OS proc set {184}
OMP: pid 1078214 tid 1078214 thread 0 bound to OS proc set {50}
OMP: pid 1078231 tid 1078231 thread 0 bound to OS proc set {74}
OMP: pid 1078147 tid 1078147 thread 0 bound to OS proc set {94}
OMP: pid 1078157 tid 1078157 thread 0 bound to OS proc set {72}
OMP: pid 1078166 tid 1078166 thread 0 bound to OS proc set {64}
OMP: pid 1078230 tid 1078230 thread 0 bound to OS proc set {180}
OMP: pid 1078149 tid 1078149 thread 0 bound to OS proc set {136}
OMP: pid 1078227 tid 1078227 thread 0 bound to OS proc set {84}
OMP: pid 1078190 tid 1078190 thread 0 bound to OS proc set {40}
OMP: pid 1078232 tid 1078232 thread 0 bound to OS proc set {92}
OMP: pid 1078207 tid 1078207 thread 0 bound to OS proc set {100}
OMP: pid 1078146 tid 1078146 thread 0 bound to OS proc set {76}
OMP: pid 1078161 tid 1078161 thread 0 bound to OS proc set {118}
OMP: pid 1078191 tid 1078191 thread 0 bound to OS proc set {0}
OMP: pid 1078203 tid 1078203 thread 0 bound to OS proc set {116}
OMP: pid 1078210 tid 1078210 thread 0 bound to OS proc set {186}
LAMMPS (22 Jul 2025)
OMP: pid 1078197 tid 1078197 thread 0 bound to OS proc set {14}
OMP: pid 1078201 tid 1078201 thread 0 bound to OS proc set {60}
OMP: pid 1078225 tid 1078225 thread 0 bound to OS proc set {88}
OMP: pid 1078151 tid 1078151 thread 0 bound to OS proc set {170}
OMP: pid 1078145 tid 1078145 thread 0 bound to OS proc set {140}
OMP: pid 1078206 tid 1078206 thread 0 bound to OS proc set {52}
OMP: pid 1078216 tid 1078216 thread 0 bound to OS proc set {152}
OMP: pid 1078174 tid 1078174 thread 0 bound to OS proc set {132}
OMP: pid 1078169 tid 1078169 thread 0 bound to OS proc set {20}
OMP: pid 1078192 tid 1078192 thread 0 bound to OS proc set {172}
OMP: pid 1078209 tid 1078209 thread 0 bound to OS proc set {190}
OMP: pid 1078175 tid 1078175 thread 0 bound to OS proc set {182}
OMP: pid 1078163 tid 1078163 thread 0 bound to OS proc set {8}
OMP: pid 1078143 tid 1078143 thread 0 bound to OS proc set {98}
OMP: pid 1078164 tid 1078164 thread 0 bound to OS proc set {6}
OMP: pid 1078221 tid 1078221 thread 0 bound to OS proc set {110}
OMP: pid 1078219 tid 1078219 thread 0 bound to OS proc set {114}
OMP: pid 1078179 tid 1078179 thread 0 bound to OS proc set {112}
OMP: pid 1078188 tid 1078188 thread 0 bound to OS proc set {62}
OMP: pid 1078211 tid 1078211 thread 0 bound to OS proc set {82}
OMP: pid 1078160 tid 1078160 thread 0 bound to OS proc set {178}
OMP: pid 1078194 tid 1078194 thread 0 bound to OS proc set {164}
OMP: pid 1078236 tid 1078236 thread 0 bound to OS proc set {2}
OMP: pid 1078223 tid 1078223 thread 0 bound to OS proc set {42}
OMP: pid 1078186 tid 1078186 thread 0 bound to OS proc set {106}
OMP: pid 1078193 tid 1078193 thread 0 bound to OS proc set {134}
OMP: pid 1078235 tid 1078235 thread 0 bound to OS proc set {142}
OMP: pid 1078233 tid 1078233 thread 0 bound to OS proc set {26}
OMP: pid 1078148 tid 1078148 thread 0 bound to OS proc set {90}
OMP: pid 1078142 tid 1078142 thread 0 bound to OS proc set {146}
OMP: pid 1078220 tid 1078220 thread 0 bound to OS proc set {108}
OMP: pid 1078205 tid 1078205 thread 0 bound to OS proc set {148}
OMP: pid 1078196 tid 1078196 thread 0 bound to OS proc set {120}
OMP: pid 1078173 tid 1078173 thread 0 bound to OS proc set {124}
OMP: pid 1078141 tid 1078141 thread 0 bound to OS proc set {122}
OMP: pid 1078171 tid 1078171 thread 0 bound to OS proc set {158}
OMP: pid 1078234 tid 1078234 thread 0 bound to OS proc set {58}
OMP: pid 1078228 tid 1078228 thread 0 bound to OS proc set {104}
OMP: pid 1078153 tid 1078153 thread 0 bound to OS proc set {30}
OMP: pid 1078212 tid 1078212 thread 0 bound to OS proc set {154}
OMP: pid 1078195 tid 1078195 thread 0 bound to OS proc set {166}
OMP: pid 1078150 tid 1078150 thread 0 bound to OS proc set {126}
OMP: pid 1078165 tid 1078165 thread 0 bound to OS proc set {56}
OMP: pid 1078156 tid 1078156 thread 0 bound to OS proc set {78}
OMP: pid 1078176 tid 1078176 thread 0 bound to OS proc set {70}
OMP: pid 1078208 tid 1078208 thread 0 bound to OS proc set {96}
OMP: pid 1078183 tid 1078183 thread 0 bound to OS proc set {128}
OMP: pid 1078224 tid 1078224 thread 0 bound to OS proc set {162}
OMP: pid 1078168 tid 1078168 thread 0 bound to OS proc set {48}
OMP: pid 1078217 tid 1078217 thread 0 bound to OS proc set {138}
OMP: pid 1078182 tid 1078182 thread 0 bound to OS proc set {150}
OMP: pid 1078185 tid 1078185 thread 0 bound to OS proc set {174}
OMP: pid 1078177 tid 1078177 thread 0 bound to OS proc set {188}
OMP: pid 1078172 tid 1078172 thread 0 bound to OS proc set {46}
OMP: pid 1078189 tid 1078189 thread 0 bound to OS proc set {176}
OMP: pid 1078155 tid 1078155 thread 0 bound to OS proc set {28}
OMP: pid 1078158 tid 1078158 thread 0 bound to OS proc set {144}
OMP: pid 1078222 tid 1078222 thread 0 bound to OS proc set {156}
OMP: pid 1078180 tid 1078180 thread 0 bound to OS proc set {168}
OMP: pid 1078204 tid 1078204 thread 0 bound to OS proc set {24}
OMP: pid 1078154 tid 1078154 thread 0 bound to OS proc set {80}
OMP: pid 1078152 tid 1078152 thread 0 bound to OS proc set {54}
OMP: pid 1078199 tid 1078199 thread 0 bound to OS proc set {102}
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 = 0.021 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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) = 2885 | 2973 | 3054 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 1.32124 on 96 procs for 10 steps with 32768000 atoms
Performance: 3.270 ns/day, 7.340 hours/ns, 7.569 timesteps/s, 248.009 Matom-step/s
99.0% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.97552 | 1.0034 | 1.0285 | 0.9 | 75.94
Neigh | 0.064363 | 0.066173 | 0.069192 | 0.4 | 5.01
Comm | 0.10767 | 0.13504 | 0.17496 | 3.3 | 10.22
Output | 0.0027758 | 0.0038293 | 0.0065941 | 1.4 | 0.29
Modify | 0.039595 | 0.076495 | 0.09315 | 3.6 | 5.79
Other | | 0.0363 | | | 2.75
Nlocal: 341333 ave 342574 max 340648 min
Histogram: 45 19 0 0 0 0 0 0 13 19
Nghost: 87167.4 ave 88307 max 85075 min
Histogram: 32 0 0 0 0 0 0 0 1 63
Neighs: 1.28484e+07 ave 1.29035e+07 max 1.2809e+07 min
Histogram: 16 16 17 13 2 0 4 11 2 15
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2885 | 2973 | 3055 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84599 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72449 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.152
Loop time of 70.2843 on 96 procs for 500 steps with 32768000 atoms
Performance: 3.073 ns/day, 7.809 hours/ns, 7.114 timesteps/s, 233.110 Matom-step/s
99.1% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 50.943 | 51.577 | 52.604 | 4.4 | 73.38
Neigh | 5.5821 | 5.7055 | 6.0507 | 3.2 | 8.12
Comm | 6.2066 | 7.3833 | 8.7036 | 14.7 | 10.50
Output | 0.031429 | 0.04107 | 0.060113 | 3.1 | 0.06
Modify | 2.4896 | 3.9916 | 4.6182 | 19.2 | 5.68
Other | | 1.586 | | | 2.26
Nlocal: 341333 ave 342794 max 340344 min
Histogram: 13 20 22 9 0 0 3 6 15 8
Nghost: 87081.4 ave 88642 max 84850 min
Histogram: 16 13 3 0 0 0 4 18 29 13
Neighs: 1.28843e+07 ave 1.29513e+07 max 1.28331e+07 min
Histogram: 8 12 18 18 8 2 7 11 6 6
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:12
[MAQAO] Info: 95/96 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2
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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_2 #
#######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 128 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 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.1.0/mpi/2021.15/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1081060 gmz17.benchmarkcenter.megware.com {0-1,192-193}
[0] MPI startup(): 1 1081065 gmz17.benchmarkcenter.megware.com {2-3,194-195}
[0] MPI startup(): 2 1081152 gmz17.benchmarkcenter.megware.com {4-5,196-197}
[0] MPI startup(): 3 1081139 gmz17.benchmarkcenter.megware.com {6-7,198-199}
[0] MPI startup(): 4 1081041 gmz17.benchmarkcenter.megware.com {8-9,200-201}
[0] MPI startup(): 5 1081153 gmz17.benchmarkcenter.megware.com {10-11,202-203}
[0] MPI startup(): 6 1081061 gmz17.benchmarkcenter.megware.com {12-13,204-205}
[0] MPI startup(): 7 1081075 gmz17.benchmarkcenter.megware.com {14-15,206-207}
[0] MPI startup(): 8 1081080 gmz17.benchmarkcenter.megware.com {16,208}
[0] MPI startup(): 9 1081067 gmz17.benchmarkcenter.megware.com {17,209}
[0] MPI startup(): 10 1081146 gmz17.benchmarkcenter.megware.com {18,210}
[0] MPI startup(): 11 1081143 gmz17.benchmarkcenter.megware.com {19,211}
[0] MPI startup(): 12 1081100 gmz17.benchmarkcenter.megware.com {20,212}
[0] MPI startup(): 13 1081096 gmz17.benchmarkcenter.megware.com {21,213}
[0] MPI startup(): 14 1081124 gmz17.benchmarkcenter.megware.com {22,214}
[0] MPI startup(): 15 1081091 gmz17.benchmarkcenter.megware.com {23,215}
[0] MPI startup(): 16 1081166 gmz17.benchmarkcenter.megware.com {24-25,216-217}
[0] MPI startup(): 17 1081131 gmz17.benchmarkcenter.megware.com {26-27,218-219}
[0] MPI startup(): 18 1081130 gmz17.benchmarkcenter.megware.com {28-29,220-221}
[0] MPI startup(): 19 1081159 gmz17.benchmarkcenter.megware.com {30-31,222-223}
[0] MPI startup(): 20 1081089 gmz17.benchmarkcenter.megware.com {32-33,224-225}
[0] MPI startup(): 21 1081054 gmz17.benchmarkcenter.megware.com {34-35,226-227}
[0] MPI startup(): 22 1081106 gmz17.benchmarkcenter.megware.com {36-37,228-229}
[0] MPI startup(): 23 1081051 gmz17.benchmarkcenter.megware.com {38-39,230-231}
[0] MPI startup(): 24 1081107 gmz17.benchmarkcenter.megware.com {40,232}
[0] MPI startup(): 25 1081162 gmz17.benchmarkcenter.megware.com {41,233}
[0] MPI startup(): 26 1081076 gmz17.benchmarkcenter.megware.com {42,234}
[0] MPI startup(): 27 1081138 gmz17.benchmarkcenter.megware.com {43,235}
[0] MPI startup(): 28 1081086 gmz17.benchmarkcenter.megware.com {44,236}
[0] MPI startup(): 29 1081092 gmz17.benchmarkcenter.megware.com {45,237}
[0] MPI startup(): 30 1081156 gmz17.benchmarkcenter.megware.com {46,238}
[0] MPI startup(): 31 1081157 gmz17.benchmarkcenter.megware.com {47,239}
[0] MPI startup(): 32 1081165 gmz17.benchmarkcenter.megware.com {48-49,240-241}
[0] MPI startup(): 33 1081052 gmz17.benchmarkcenter.megware.com {50-51,242-243}
[0] MPI startup(): 34 1081148 gmz17.benchmarkcenter.megware.com {52-53,244-245}
[0] MPI startup(): 35 1081125 gmz17.benchmarkcenter.megware.com {54-55,246-247}
[0] MPI startup(): 36 1081114 gmz17.benchmarkcenter.megware.com {56-57,248-249}
[0] MPI startup(): 37 1081047 gmz17.benchmarkcenter.megware.com {58-59,250-251}
[0] MPI startup(): 38 1081071 gmz17.benchmarkcenter.megware.com {60-61,252-253}
[0] MPI startup(): 39 1081158 gmz17.benchmarkcenter.megware.com {62-63,254-255}
[0] MPI startup(): 40 1081155 gmz17.benchmarkcenter.megware.com {64,256}
[0] MPI startup(): 41 1081132 gmz17.benchmarkcenter.megware.com {65,257}
[0] MPI startup(): 42 1081049 gmz17.benchmarkcenter.megware.com {66,258}
[0] MPI startup(): 43 1081064 gmz17.benchmarkcenter.megware.com {67,259}
[0] MPI startup(): 44 1081154 gmz17.benchmarkcenter.megware.com {68,260}
[0] MPI startup(): 45 1081093 gmz17.benchmarkcenter.megware.com {69,261}
[0] MPI startup(): 46 1081108 gmz17.benchmarkcenter.megware.com {70,262}
[0] MPI startup(): 47 1081145 gmz17.benchmarkcenter.megware.com {71,263}
[0] MPI startup(): 48 1081042 gmz17.benchmarkcenter.megware.com {72-73,264-265}
[0] MPI startup(): 49 1081078 gmz17.benchmarkcenter.megware.com {74-75,266-267}
[0] MPI startup(): 50 1081077 gmz17.benchmarkcenter.megware.com {76-77,268-269}
[0] MPI startup(): 51 1081150 gmz17.benchmarkcenter.megware.com {78-79,270-271}
[0] MPI startup(): 52 1081126 gmz17.benchmarkcenter.megware.com {80-81,272-273}
[0] MPI startup(): 53 1081102 gmz17.benchmarkcenter.megware.com {82-83,274-275}
[0] MPI startup(): 54 1081151 gmz17.benchmarkcenter.megware.com {84-85,276-277}
[0] MPI startup(): 55 1081101 gmz17.benchmarkcenter.megware.com {86-87,278-279}
[0] MPI startup(): 56 1081068 gmz17.benchmarkcenter.megware.com {88,280}
[0] MPI startup(): 57 1081147 gmz17.benchmarkcenter.megware.com {89,281}
[0] MPI startup(): 58 1081056 gmz17.benchmarkcenter.megware.com {90,282}
[0] MPI startup(): 59 1081046 gmz17.benchmarkcenter.megware.com {91,283}
[0] MPI startup(): 60 1081072 gmz17.benchmarkcenter.megware.com {92,284}
[0] MPI startup(): 61 1081111 gmz17.benchmarkcenter.megware.com {93,285}
[0] MPI startup(): 62 1081097 gmz17.benchmarkcenter.megware.com {94,286}
[0] MPI startup(): 63 1081104 gmz17.benchmarkcenter.megware.com {95,287}
[0] MPI startup(): 64 1081050 gmz17.benchmarkcenter.megware.com {96-97,288-289}
[0] MPI startup(): 65 1081112 gmz17.benchmarkcenter.megware.com {98-99,290-291}
[0] MPI startup(): 66 1081110 gmz17.benchmarkcenter.megware.com {100-101,292-293}
[0] MPI startup(): 67 1081123 gmz17.benchmarkcenter.megware.com {102-103,294-295}
[0] MPI startup(): 68 1081098 gmz17.benchmarkcenter.megware.com {104-105,296-297}
[0] MPI startup(): 69 1081149 gmz17.benchmarkcenter.megware.com {106-107,298-299}
[0] MPI startup(): 70 1081113 gmz17.benchmarkcenter.megware.com {108-109,300-301}
[0] MPI startup(): 71 1081121 gmz17.benchmarkcenter.megware.com {110-111,302-303}
[0] MPI startup(): 72 1081095 gmz17.benchmarkcenter.megware.com {112,304}
[0] MPI startup(): 73 1081079 gmz17.benchmarkcenter.megware.com {113,305}
[0] MPI startup(): 74 1081048 gmz17.benchmarkcenter.megware.com {114,306}
[0] MPI startup(): 75 1081053 gmz17.benchmarkcenter.megware.com {115,307}
[0] MPI startup(): 76 1081163 gmz17.benchmarkcenter.megware.com {116,308}
[0] MPI startup(): 77 1081136 gmz17.benchmarkcenter.megware.com {117,309}
[0] MPI startup(): 78 1081119 gmz17.benchmarkcenter.megware.com {118,310}
[0] MPI startup(): 79 1081105 gmz17.benchmarkcenter.megware.com {119,311}
[0] MPI startup(): 80 1081070 gmz17.benchmarkcenter.megware.com {120-121,312-313}
[0] MPI startup(): 81 1081099 gmz17.benchmarkcenter.megware.com {122-123,314-315}
[0] MPI startup(): 82 1081134 gmz17.benchmarkcenter.megware.com {124-125,316-317}
[0] MPI startup(): 83 1081074 gmz17.benchmarkcenter.megware.com {126-127,318-319}
[0] MPI startup(): 84 1081129 gmz17.benchmarkcenter.megware.com {128-129,320-321}
[0] MPI startup(): 85 1081122 gmz17.benchmarkcenter.megware.com {130-131,322-323}
[0] MPI startup(): 86 1081083 gmz17.benchmarkcenter.megware.com {132-133,324-325}
[0] MPI startup(): 87 1081109 gmz17.benchmarkcenter.megware.com {134-135,326-327}
[0] MPI startup(): 88 1081066 gmz17.benchmarkcenter.megware.com {136,328}
[0] MPI startup(): 89 1081045 gmz17.benchmarkcenter.megware.com {137,329}
[0] MPI startup(): 90 1081043 gmz17.benchmarkcenter.megware.com {138,330}
[0] MPI startup(): 91 1081088 gmz17.benchmarkcenter.megware.com {139,331}
[0] MPI startup(): 92 1081135 gmz17.benchmarkcenter.megware.com {140,332}
[0] MPI startup(): 93 1081090 gmz17.benchmarkcenter.megware.com {141,333}
[0] MPI startup(): 94 1081094 gmz17.benchmarkcenter.megware.com {142,334}
[0] MPI startup(): 95 1081084 gmz17.benchmarkcenter.megware.com {143,335}
[0] MPI startup(): 96 1081115 gmz17.benchmarkcenter.megware.com {144-145,336-337}
[0] MPI startup(): 97 1081103 gmz17.benchmarkcenter.megware.com {146-147,338-339}
[0] MPI startup(): 98 1081133 gmz17.benchmarkcenter.megware.com {148-149,340-341}
[0] MPI startup(): 99 1081069 gmz17.benchmarkcenter.megware.com {150-151,342-343}
[0] MPI startup(): 100 1081073 gmz17.benchmarkcenter.megware.com {152-153,344-345}
[0] MPI startup(): 101 1081044 gmz17.benchmarkcenter.megware.com {154-155,346-347}
[0] MPI startup(): 102 1081057 gmz17.benchmarkcenter.megware.com {156-157,348-349}
[0] MPI startup(): 103 1081144 gmz17.benchmarkcenter.megware.com {158-159,350-351}
[0] MPI startup(): 104 1081137 gmz17.benchmarkcenter.megware.com {160,352}
[0] MPI startup(): 105 1081164 gmz17.benchmarkcenter.megware.com {161,353}
[0] MPI startup(): 106 1081063 gmz17.benchmarkcenter.megware.com {162,354}
[0] MPI startup(): 107 1081082 gmz17.benchmarkcenter.megware.com {163,355}
[0] MPI startup(): 108 1081117 gmz17.benchmarkcenter.megware.com {164,356}
[0] MPI startup(): 109 1081062 gmz17.benchmarkcenter.megware.com {165,357}
[0] MPI startup(): 110 1081142 gmz17.benchmarkcenter.megware.com {166,358}
[0] MPI startup(): 111 1081160 gmz17.benchmarkcenter.megware.com {167,359}
[0] MPI startup(): 112 1081116 gmz17.benchmarkcenter.megware.com {168-169,360-361}
[0] MPI startup(): 113 1081127 gmz17.benchmarkcenter.megware.com {170-171,362-363}
[0] MPI startup(): 114 1081055 gmz17.benchmarkcenter.megware.com {172-173,364-365}
[0] MPI startup(): 115 1081161 gmz17.benchmarkcenter.megware.com {174-175,366-367}
[0] MPI startup(): 116 1081058 gmz17.benchmarkcenter.megware.com {176-177,368-369}
[0] MPI startup(): 117 1081059 gmz17.benchmarkcenter.megware.com {178-179,370-371}
[0] MPI startup(): 118 1081087 gmz17.benchmarkcenter.megware.com {180-181,372-373}
[0] MPI startup(): 119 1081128 gmz17.benchmarkcenter.megware.com {182-183,374-375}
[0] MPI startup(): 120 1081081 gmz17.benchmarkcenter.megware.com {184,376}
[0] MPI startup(): 121 1081085 gmz17.benchmarkcenter.megware.com {185,377}
[0] MPI startup(): 122 1081120 gmz17.benchmarkcenter.megware.com {186,378}
[0] MPI startup(): 123 1081118 gmz17.benchmarkcenter.megware.com {187,379}
[0] MPI startup(): 124 1081141 gmz17.benchmarkcenter.megware.com {188,380}
[0] MPI startup(): 125 1081140 gmz17.benchmarkcenter.megware.com {189,381}
[0] MPI startup(): 126 1081167 gmz17.benchmarkcenter.megware.com {190,382}
[0] MPI startup(): 127 1081168 gmz17.benchmarkcenter.megware.com {191,383}
OMP: pid 1081067 tid 1081067 thread 0 bound to OS proc set {17}
OMP: pid 1081125 tid 1081125 thread 0 bound to OS proc set {54}
OMP: pid 1081041 tid 1081041 thread 0 bound to OS proc set {8}
OMP: pid 1081165 tid 1081165 thread 0 bound to OS proc set {48}
OMP: pid 1081107 tid 1081107 thread 0 bound to OS proc set {40}
OMP: pid 1081117 tid 1081117 thread 0 bound to OS proc set {164}
OMP: pid 1081078 tid 1081078 thread 0 bound to OS proc set {74}
OMP: pid 1081052 tid 1081052 thread 0 bound to OS proc set {50}
OMP: pid 1081092 tid 1081092 thread 0 bound to OS proc set {45}
OMP: pid 1081106 tid 1081106 thread 0 bound to OS proc set {36}
OMP: pid 1081123 tid 1081123 thread 0 bound to OS proc set {102}
OMP: pid 1081136 tid 1081136 thread 0 bound to OS proc set {117}
OMP: pid 1081051 tid 1081051 thread 0 bound to OS proc set {38}
OMP: pid 1081115 tid 1081115 thread 0 bound to OS proc set {144}
OMP: pid 1081094 tid 1081094 thread 0 bound to OS proc set {142}
OMP: pid 1081088 tid 1081088 thread 0 bound to OS proc set {139}
OMP: pid 1081126 tid 1081126 thread 0 bound to OS proc set {80}
OMP: pid 1081062 tid 1081062 thread 0 bound to OS proc set {165}
OMP: pid 1081044 tid 1081044 thread 0 bound to OS proc set {154}
OMP: pid 1081093 tid 1081093 thread 0 bound to OS proc set {69}
OMP: pid 1081054 tid 1081054 thread 0 bound to OS proc set {34}
OMP: pid 1081110 tid 1081110 thread 0 bound to OS proc set {100}
OMP: pid 1081166 tid 1081166 thread 0 bound to OS proc set {24}
OMP: pid 1081120 tid 1081120 thread 0 bound to OS proc set {186}
OMP: pid 1081101 tid 1081101 thread 0 bound to OS proc set {86}
OMP: pid 1081140 tid 1081140 thread 0 bound to OS proc set {189}
OMP: pid 1081100 tid 1081100 thread 0 bound to OS proc set {20}
OMP: pid 1081168 tid 1081168 thread 0 bound to OS proc set {191}
OMP: pid 1081063 tid 1081063 thread 0 bound to OS proc set {162}
OMP: pid 1081058 tid 1081058 thread 0 bound to OS proc set {176}
OMP: pid 1081099 tid 1081099 thread 0 bound to OS proc set {122}
OMP: pid 1081082 tid 1081082 thread 0 bound to OS proc set {163}
OMP: pid 1081164 tid 1081164 thread 0 bound to OS proc set {161}
OMP: pid 1081114 tid 1081114 thread 0 bound to OS proc set {56}
OMP: pid 1081095 tid 1081095 thread 0 bound to OS proc set {112}
OMP: pid 1081068 tid 1081068 thread 0 bound to OS proc set {88}
OMP: pid 1081139 tid 1081139 thread 0 bound to OS proc set {6}
OMP: pid 1081074 tid 1081074 thread 0 bound to OS proc set {126}
OMP: pid 1081128 tid 1081128 thread 0 bound to OS proc set {182}
OMP: pid 1081119 tid 1081119 thread 0 bound to OS proc set {118}
OMP: pid 1081104 tid 1081104 thread 0 bound to OS proc set {95}
OMP: pid 1081070 tid 1081070 thread 0 bound to OS proc set {120}
OMP: pid 1081147 tid 1081147 thread 0 bound to OS proc set {89}
OMP: pid 1081148 tid 1081148 thread 0 bound to OS proc set {52}
OMP: pid 1081085 tid 1081085 thread 0 bound to OS proc set {185}
OMP: pid 1081150 tid 1081150 thread 0 bound to OS proc set {78}
OMP: pid 1081064 tid 1081064 thread 0 bound to OS proc set {67}
OMP: pid 1081103 tid 1081103 thread 0 bound to OS proc set {146}
OMP: pid 1081118 tid 1081118 thread 0 bound to OS proc set {187}
OMP: pid 1081083 tid 1081083 thread 0 bound to OS proc set {132}
OMP: pid 1081090 tid 1081090 thread 0 bound to OS proc set {141}
OMP: pid 1081057 tid 1081057 thread 0 bound to OS proc set {156}
OMP: pid 1081162 tid 1081162 thread 0 bound to OS proc set {41}
OMP: pid 1081096 tid 1081096 thread 0 bound to OS proc set {21}
OMP: pid 1081045 tid 1081045 thread 0 bound to OS proc set {137}
OMP: pid 1081105 tid 1081105 thread 0 bound to OS proc set {119}
OMP: pid 1081091 tid 1081091 thread 0 bound to OS proc set {23}
OMP: pid 1081077 tid 1081077 thread 0 bound to OS proc set {76}
OMP: pid 1081069 tid 1081069 thread 0 bound to OS proc set {150}
OMP: pid 1081113 tid 1081113 thread 0 bound to OS proc set {108}
OMP: pid 1081087 tid 1081087 thread 0 bound to OS proc set {180}
OMP: pid 1081112 tid 1081112 thread 0 bound to OS proc set {98}
OMP: pid 1081072 tid 1081072 thread 0 bound to OS proc set {92}
OMP: pid 1081111 tid 1081111 thread 0 bound to OS proc set {93}
OMP: pid 1081131 tid 1081131 thread 0 bound to OS proc set {26}
OMP: pid 1081143 tid 1081143 thread 0 bound to OS proc set {19}
OMP: pid 1081102 tid 1081102 thread 0 bound to OS proc set {82}
OMP: pid 1081129 tid 1081129 thread 0 bound to OS proc set {128}
OMP: pid 1081060 tid 1081060 thread 0 bound to OS proc set {0}
OMP: pid 1081144 tid 1081144 thread 0 bound to OS proc set {158}
OMP: pid 1081134 tid 1081134 thread 0 bound to OS proc set {124}
OMP: pid 1081073 tid 1081073 thread 0 bound to OS proc set {152}
OMP: pid 1081135 tid 1081135 thread 0 bound to OS proc set {140}
LAMMPS (22 Jul 2025)
OMP: pid 1081080 tid 1081080 thread 0 bound to OS proc set {16}
OMP: pid 1081047 tid 1081047 thread 0 bound to OS proc set {58}
OMP: pid 1081121 tid 1081121 thread 0 bound to OS proc set {110}
OMP: pid 1081159 tid 1081159 thread 0 bound to OS proc set {30}
OMP: pid 1081089 tid 1081089 thread 0 bound to OS proc set {32}
OMP: pid 1081048 tid 1081048 thread 0 bound to OS proc set {114}
OMP: pid 1081059 tid 1081059 thread 0 bound to OS proc set {178}
OMP: pid 1081116 tid 1081116 thread 0 bound to OS proc set {168}
OMP: pid 1081042 tid 1081042 thread 0 bound to OS proc set {72}
OMP: pid 1081151 tid 1081151 thread 0 bound to OS proc set {84}
OMP: pid 1081109 tid 1081109 thread 0 bound to OS proc set {134}
OMP: pid 1081130 tid 1081130 thread 0 bound to OS proc set {28}
OMP: pid 1081075 tid 1081075 thread 0 bound to OS proc set {14}
OMP: pid 1081161 tid 1081161 thread 0 bound to OS proc set {174}
OMP: pid 1081141 tid 1081141 thread 0 bound to OS proc set {188}
OMP: pid 1081056 tid 1081056 thread 0 bound to OS proc set {90}
OMP: pid 1081086 tid 1081086 thread 0 bound to OS proc set {44}
OMP: pid 1081053 tid 1081053 thread 0 bound to OS proc set {115}
OMP: pid 1081061 tid 1081061 thread 0 bound to OS proc set {12}
OMP: pid 1081137 tid 1081137 thread 0 bound to OS proc set {160}
OMP: pid 1081154 tid 1081154 thread 0 bound to OS proc set {68}
OMP: pid 1081158 tid 1081158 thread 0 bound to OS proc set {62}
OMP: pid 1081079 tid 1081079 thread 0 bound to OS proc set {113}
OMP: pid 1081152 tid 1081152 thread 0 bound to OS proc set {4}
OMP: pid 1081157 tid 1081157 thread 0 bound to OS proc set {47}
OMP: pid 1081124 tid 1081124 thread 0 bound to OS proc set {22}
OMP: pid 1081097 tid 1081097 thread 0 bound to OS proc set {94}
OMP: pid 1081133 tid 1081133 thread 0 bound to OS proc set {148}
OMP: pid 1081084 tid 1081084 thread 0 bound to OS proc set {143}
OMP: pid 1081142 tid 1081142 thread 0 bound to OS proc set {166}
OMP: pid 1081149 tid 1081149 thread 0 bound to OS proc set {106}
OMP: pid 1081046 tid 1081046 thread 0 bound to OS proc set {91}
OMP: pid 1081055 tid 1081055 thread 0 bound to OS proc set {172}
OMP: pid 1081108 tid 1081108 thread 0 bound to OS proc set {70}
OMP: pid 1081163 tid 1081163 thread 0 bound to OS proc set {116}
OMP: pid 1081160 tid 1081160 thread 0 bound to OS proc set {167}
OMP: pid 1081146 tid 1081146 thread 0 bound to OS proc set {18}
OMP: pid 1081043 tid 1081043 thread 0 bound to OS proc set {138}
OMP: pid 1081132 tid 1081132 thread 0 bound to OS proc set {65}
OMP: pid 1081098 tid 1081098 thread 0 bound to OS proc set {104}
OMP: pid 1081065 tid 1081065 thread 0 bound to OS proc set {2}
OMP: pid 1081066 tid 1081066 thread 0 bound to OS proc set {136}
OMP: pid 1081071 tid 1081071 thread 0 bound to OS proc set {60}
OMP: pid 1081081 tid 1081081 thread 0 bound to OS proc set {184}
OMP: pid 1081153 tid 1081153 thread 0 bound to OS proc set {10}
OMP: pid 1081167 tid 1081167 thread 0 bound to OS proc set {190}
OMP: pid 1081049 tid 1081049 thread 0 bound to OS proc set {66}
OMP: pid 1081076 tid 1081076 thread 0 bound to OS proc set {42}
OMP: pid 1081138 tid 1081138 thread 0 bound to OS proc set {43}
OMP: pid 1081122 tid 1081122 thread 0 bound to OS proc set {130}
OMP: pid 1081145 tid 1081145 thread 0 bound to OS proc set {71}
OMP: pid 1081050 tid 1081050 thread 0 bound to OS proc set {96}
OMP: pid 1081156 tid 1081156 thread 0 bound to OS proc set {46}
OMP: pid 1081155 tid 1081155 thread 0 bound to OS proc set {64}
OMP: pid 1081127 tid 1081127 thread 0 bound to OS proc set {170}
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 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 = 0.019 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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) = 2152 | 2233 | 2314 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 1.10935 on 128 procs for 10 steps with 32768000 atoms
Performance: 3.894 ns/day, 6.163 hours/ns, 9.014 timesteps/s, 295.382 Matom-step/s
99.1% CPU use with 128 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.79999 | 0.82414 | 0.84654 | 1.1 | 74.29
Neigh | 0.050769 | 0.053957 | 0.057821 | 0.7 | 4.86
Comm | 0.079792 | 0.11118 | 0.14755 | 4.9 | 10.02
Output | 0.0022209 | 0.0036789 | 0.0063783 | 1.6 | 0.33
Modify | 0.034534 | 0.076275 | 0.108 | 8.8 | 6.88
Other | | 0.04011 | | | 3.62
Nlocal: 256000 ave 256158 max 255841 min
Histogram: 2 9 8 21 20 30 17 12 5 4
Nghost: 73251 ave 73410 max 73093 min
Histogram: 4 5 12 17 30 20 21 8 9 2
Neighs: 9.63629e+06 ave 9.65078e+06 max 9.62237e+06 min
Histogram: 8 15 15 24 4 6 17 19 15 5
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2153 | 2233 | 2314 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.469
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84596 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 59.4412 on 128 procs for 500 steps with 32768000 atoms
Performance: 3.634 ns/day, 6.605 hours/ns, 8.412 timesteps/s, 275.634 Matom-step/s
99.2% CPU use with 128 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 41.443 | 42.265 | 43.402 | 7.3 | 71.10
Neigh | 4.4558 | 4.6644 | 4.9594 | 5.6 | 7.85
Comm | 5.3167 | 6.6786 | 8.0267 | 35.5 | 11.24
Output | 0.025563 | 0.041904 | 0.065206 | 5.5 | 0.07
Modify | 2.054 | 4.1354 | 5.5644 | 61.4 | 6.96
Other | | 1.656 | | | 2.79
Nlocal: 256000 ave 256397 max 255567 min
Histogram: 6 4 13 17 15 25 20 13 11 4
Nghost: 73246.1 ave 73679 max 72849 min
Histogram: 4 10 14 17 26 17 18 12 4 6
Neighs: 9.66326e+06 ave 9.68792e+06 max 9.63769e+06 min
Histogram: 6 6 10 13 30 19 14 18 8 4
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747093
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:01
[MAQAO] Info: 127/128 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3
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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_3 #
#######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 160 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 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.1.0/mpi/2021.15/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1084630 gmz17.benchmarkcenter.megware.com {0-1,192-193}
[0] MPI startup(): 1 1084704 gmz17.benchmarkcenter.megware.com {2-3,194-195}
[0] MPI startup(): 2 1084756 gmz17.benchmarkcenter.megware.com {4-5,196-197}
[0] MPI startup(): 3 1084709 gmz17.benchmarkcenter.megware.com {6-7,198-199}
[0] MPI startup(): 4 1084714 gmz17.benchmarkcenter.megware.com {8,200}
[0] MPI startup(): 5 1084745 gmz17.benchmarkcenter.megware.com {9,201}
[0] MPI startup(): 6 1084730 gmz17.benchmarkcenter.megware.com {10,202}
[0] MPI startup(): 7 1084672 gmz17.benchmarkcenter.megware.com {11,203}
[0] MPI startup(): 8 1084681 gmz17.benchmarkcenter.megware.com {12,204}
[0] MPI startup(): 9 1084664 gmz17.benchmarkcenter.megware.com {13,205}
[0] MPI startup(): 10 1084683 gmz17.benchmarkcenter.megware.com {14,206}
[0] MPI startup(): 11 1084658 gmz17.benchmarkcenter.megware.com {15,207}
[0] MPI startup(): 12 1084668 gmz17.benchmarkcenter.megware.com {16,208}
[0] MPI startup(): 13 1084635 gmz17.benchmarkcenter.megware.com {17,209}
[0] MPI startup(): 14 1084773 gmz17.benchmarkcenter.megware.com {18,210}
[0] MPI startup(): 15 1084724 gmz17.benchmarkcenter.megware.com {19,211}
[0] MPI startup(): 16 1084696 gmz17.benchmarkcenter.megware.com {20,212}
[0] MPI startup(): 17 1084665 gmz17.benchmarkcenter.megware.com {21,213}
[0] MPI startup(): 18 1084740 gmz17.benchmarkcenter.megware.com {22,214}
[0] MPI startup(): 19 1084741 gmz17.benchmarkcenter.megware.com {23,215}
[0] MPI startup(): 20 1084670 gmz17.benchmarkcenter.megware.com {24-25,216-217}
[0] MPI startup(): 21 1084677 gmz17.benchmarkcenter.megware.com {26-27,218-219}
[0] MPI startup(): 22 1084732 gmz17.benchmarkcenter.megware.com {28-29,220-221}
[0] MPI startup(): 23 1084720 gmz17.benchmarkcenter.megware.com {30-31,222-223}
[0] MPI startup(): 24 1084700 gmz17.benchmarkcenter.megware.com {32,224}
[0] MPI startup(): 25 1084699 gmz17.benchmarkcenter.megware.com {33,225}
[0] MPI startup(): 26 1084625 gmz17.benchmarkcenter.megware.com {34,226}
[0] MPI startup(): 27 1084671 gmz17.benchmarkcenter.megware.com {35,227}
[0] MPI startup(): 28 1084734 gmz17.benchmarkcenter.megware.com {36,228}
[0] MPI startup(): 29 1084711 gmz17.benchmarkcenter.megware.com {37,229}
[0] MPI startup(): 30 1084742 gmz17.benchmarkcenter.megware.com {38,230}
[0] MPI startup(): 31 1084669 gmz17.benchmarkcenter.megware.com {39,231}
[0] MPI startup(): 32 1084646 gmz17.benchmarkcenter.megware.com {40,232}
[0] MPI startup(): 33 1084659 gmz17.benchmarkcenter.megware.com {41,233}
[0] MPI startup(): 34 1084747 gmz17.benchmarkcenter.megware.com {42,234}
[0] MPI startup(): 35 1084707 gmz17.benchmarkcenter.megware.com {43,235}
[0] MPI startup(): 36 1084636 gmz17.benchmarkcenter.megware.com {44,236}
[0] MPI startup(): 37 1084645 gmz17.benchmarkcenter.megware.com {45,237}
[0] MPI startup(): 38 1084661 gmz17.benchmarkcenter.megware.com {46,238}
[0] MPI startup(): 39 1084660 gmz17.benchmarkcenter.megware.com {47,239}
[0] MPI startup(): 40 1084642 gmz17.benchmarkcenter.megware.com {48-49,240-241}
[0] MPI startup(): 41 1084631 gmz17.benchmarkcenter.megware.com {50-51,242-243}
[0] MPI startup(): 42 1084708 gmz17.benchmarkcenter.megware.com {52-53,244-245}
[0] MPI startup(): 43 1084721 gmz17.benchmarkcenter.megware.com {54-55,246-247}
[0] MPI startup(): 44 1084663 gmz17.benchmarkcenter.megware.com {56,248}
[0] MPI startup(): 45 1084762 gmz17.benchmarkcenter.megware.com {57,249}
[0] MPI startup(): 46 1084688 gmz17.benchmarkcenter.megware.com {58,250}
[0] MPI startup(): 47 1084687 gmz17.benchmarkcenter.megware.com {59,251}
[0] MPI startup(): 48 1084713 gmz17.benchmarkcenter.megware.com {60,252}
[0] MPI startup(): 49 1084710 gmz17.benchmarkcenter.megware.com {61,253}
[0] MPI startup(): 50 1084717 gmz17.benchmarkcenter.megware.com {62,254}
[0] MPI startup(): 51 1084674 gmz17.benchmarkcenter.megware.com {63,255}
[0] MPI startup(): 52 1084685 gmz17.benchmarkcenter.megware.com {64,256}
[0] MPI startup(): 53 1084643 gmz17.benchmarkcenter.megware.com {65,257}
[0] MPI startup(): 54 1084753 gmz17.benchmarkcenter.megware.com {66,258}
[0] MPI startup(): 55 1084767 gmz17.benchmarkcenter.megware.com {67,259}
[0] MPI startup(): 56 1084701 gmz17.benchmarkcenter.megware.com {68,260}
[0] MPI startup(): 57 1084639 gmz17.benchmarkcenter.megware.com {69,261}
[0] MPI startup(): 58 1084706 gmz17.benchmarkcenter.megware.com {70,262}
[0] MPI startup(): 59 1084722 gmz17.benchmarkcenter.megware.com {71,263}
[0] MPI startup(): 60 1084702 gmz17.benchmarkcenter.megware.com {72-73,264-265}
[0] MPI startup(): 61 1084676 gmz17.benchmarkcenter.megware.com {74-75,266-267}
[0] MPI startup(): 62 1084705 gmz17.benchmarkcenter.megware.com {76-77,268-269}
[0] MPI startup(): 63 1084715 gmz17.benchmarkcenter.megware.com {78-79,270-271}
[0] MPI startup(): 64 1084739 gmz17.benchmarkcenter.megware.com {80,272}
[0] MPI startup(): 65 1084766 gmz17.benchmarkcenter.megware.com {81,273}
[0] MPI startup(): 66 1084675 gmz17.benchmarkcenter.megware.com {82,274}
[0] MPI startup(): 67 1084726 gmz17.benchmarkcenter.megware.com {83,275}
[0] MPI startup(): 68 1084769 gmz17.benchmarkcenter.megware.com {84,276}
[0] MPI startup(): 69 1084655 gmz17.benchmarkcenter.megware.com {85,277}
[0] MPI startup(): 70 1084757 gmz17.benchmarkcenter.megware.com {86,278}
[0] MPI startup(): 71 1084759 gmz17.benchmarkcenter.megware.com {87,279}
[0] MPI startup(): 72 1084760 gmz17.benchmarkcenter.megware.com {88,280}
[0] MPI startup(): 73 1084728 gmz17.benchmarkcenter.megware.com {89,281}
[0] MPI startup(): 74 1084694 gmz17.benchmarkcenter.megware.com {90,282}
[0] MPI startup(): 75 1084697 gmz17.benchmarkcenter.megware.com {91,283}
[0] MPI startup(): 76 1084621 gmz17.benchmarkcenter.megware.com {92,284}
[0] MPI startup(): 77 1084774 gmz17.benchmarkcenter.megware.com {93,285}
[0] MPI startup(): 78 1084617 gmz17.benchmarkcenter.megware.com {94,286}
[0] MPI startup(): 79 1084618 gmz17.benchmarkcenter.megware.com {95,287}
[0] MPI startup(): 80 1084703 gmz17.benchmarkcenter.megware.com {96-97,288-289}
[0] MPI startup(): 81 1084673 gmz17.benchmarkcenter.megware.com {98-99,290-291}
[0] MPI startup(): 82 1084620 gmz17.benchmarkcenter.megware.com {100-101,292-293}
[0] MPI startup(): 83 1084772 gmz17.benchmarkcenter.megware.com {102-103,294-295}
[0] MPI startup(): 84 1084761 gmz17.benchmarkcenter.megware.com {104,296}
[0] MPI startup(): 85 1084641 gmz17.benchmarkcenter.megware.com {105,297}
[0] MPI startup(): 86 1084667 gmz17.benchmarkcenter.megware.com {106,298}
[0] MPI startup(): 87 1084768 gmz17.benchmarkcenter.megware.com {107,299}
[0] MPI startup(): 88 1084657 gmz17.benchmarkcenter.megware.com {108,300}
[0] MPI startup(): 89 1084666 gmz17.benchmarkcenter.megware.com {109,301}
[0] MPI startup(): 90 1084770 gmz17.benchmarkcenter.megware.com {110,302}
[0] MPI startup(): 91 1084691 gmz17.benchmarkcenter.megware.com {111,303}
[0] MPI startup(): 92 1084624 gmz17.benchmarkcenter.megware.com {112,304}
[0] MPI startup(): 93 1084765 gmz17.benchmarkcenter.megware.com {113,305}
[0] MPI startup(): 94 1084744 gmz17.benchmarkcenter.megware.com {114,306}
[0] MPI startup(): 95 1084723 gmz17.benchmarkcenter.megware.com {115,307}
[0] MPI startup(): 96 1084743 gmz17.benchmarkcenter.megware.com {116,308}
[0] MPI startup(): 97 1084637 gmz17.benchmarkcenter.megware.com {117,309}
[0] MPI startup(): 98 1084648 gmz17.benchmarkcenter.megware.com {118,310}
[0] MPI startup(): 99 1084649 gmz17.benchmarkcenter.megware.com {119,311}
[0] MPI startup(): 100 1084684 gmz17.benchmarkcenter.megware.com {120-121,312-313}
[0] MPI startup(): 101 1084718 gmz17.benchmarkcenter.megware.com {122-123,314-315}
[0] MPI startup(): 102 1084619 gmz17.benchmarkcenter.megware.com {124-125,316-317}
[0] MPI startup(): 103 1084764 gmz17.benchmarkcenter.megware.com {126-127,318-319}
[0] MPI startup(): 104 1084640 gmz17.benchmarkcenter.megware.com {128,320}
[0] MPI startup(): 105 1084729 gmz17.benchmarkcenter.megware.com {129,321}
[0] MPI startup(): 106 1084662 gmz17.benchmarkcenter.megware.com {130,322}
[0] MPI startup(): 107 1084633 gmz17.benchmarkcenter.megware.com {131,323}
[0] MPI startup(): 108 1084771 gmz17.benchmarkcenter.megware.com {132,324}
[0] MPI startup(): 109 1084695 gmz17.benchmarkcenter.megware.com {133,325}
[0] MPI startup(): 110 1084725 gmz17.benchmarkcenter.megware.com {134,326}
[0] MPI startup(): 111 1084634 gmz17.benchmarkcenter.megware.com {135,327}
[0] MPI startup(): 112 1084750 gmz17.benchmarkcenter.megware.com {136,328}
[0] MPI startup(): 113 1084616 gmz17.benchmarkcenter.megware.com {137,329}
[0] MPI startup(): 114 1084638 gmz17.benchmarkcenter.megware.com {138,330}
[0] MPI startup(): 115 1084738 gmz17.benchmarkcenter.megware.com {139,331}
[0] MPI startup(): 116 1084731 gmz17.benchmarkcenter.megware.com {140,332}
[0] MPI startup(): 117 1084758 gmz17.benchmarkcenter.megware.com {141,333}
[0] MPI startup(): 118 1084622 gmz17.benchmarkcenter.megware.com {142,334}
[0] MPI startup(): 119 1084615 gmz17.benchmarkcenter.megware.com {143,335}
[0] MPI startup(): 120 1084737 gmz17.benchmarkcenter.megware.com {144-145,336-337}
[0] MPI startup(): 121 1084682 gmz17.benchmarkcenter.megware.com {146-147,338-339}
[0] MPI startup(): 122 1084679 gmz17.benchmarkcenter.megware.com {148-149,340-341}
[0] MPI startup(): 123 1084746 gmz17.benchmarkcenter.megware.com {150-151,342-343}
[0] MPI startup(): 124 1084763 gmz17.benchmarkcenter.megware.com {152,344}
[0] MPI startup(): 125 1084653 gmz17.benchmarkcenter.megware.com {153,345}
[0] MPI startup(): 126 1084632 gmz17.benchmarkcenter.megware.com {154,346}
[0] MPI startup(): 127 1084647 gmz17.benchmarkcenter.megware.com {155,347}
[0] MPI startup(): 128 1084626 gmz17.benchmarkcenter.megware.com {156,348}
[0] MPI startup(): 129 1084693 gmz17.benchmarkcenter.megware.com {157,349}
[0] MPI startup(): 130 1084735 gmz17.benchmarkcenter.megware.com {158,350}
[0] MPI startup(): 131 1084751 gmz17.benchmarkcenter.megware.com {159,351}
[0] MPI startup(): 132 1084656 gmz17.benchmarkcenter.megware.com {160,352}
[0] MPI startup(): 133 1084716 gmz17.benchmarkcenter.megware.com {161,353}
[0] MPI startup(): 134 1084719 gmz17.benchmarkcenter.megware.com {162,354}
[0] MPI startup(): 135 1084686 gmz17.benchmarkcenter.megware.com {163,355}
[0] MPI startup(): 136 1084752 gmz17.benchmarkcenter.megware.com {164,356}
[0] MPI startup(): 137 1084727 gmz17.benchmarkcenter.megware.com {165,357}
[0] MPI startup(): 138 1084680 gmz17.benchmarkcenter.megware.com {166,358}
[0] MPI startup(): 139 1084654 gmz17.benchmarkcenter.megware.com {167,359}
[0] MPI startup(): 140 1084650 gmz17.benchmarkcenter.megware.com {168-169,360-361}
[0] MPI startup(): 141 1084748 gmz17.benchmarkcenter.megware.com {170-171,362-363}
[0] MPI startup(): 142 1084627 gmz17.benchmarkcenter.megware.com {172-173,364-365}
[0] MPI startup(): 143 1084628 gmz17.benchmarkcenter.megware.com {174-175,366-367}
[0] MPI startup(): 144 1084652 gmz17.benchmarkcenter.megware.com {176,368}
[0] MPI startup(): 145 1084692 gmz17.benchmarkcenter.megware.com {177,369}
[0] MPI startup(): 146 1084690 gmz17.benchmarkcenter.megware.com {178,370}
[0] MPI startup(): 147 1084644 gmz17.benchmarkcenter.megware.com {179,371}
[0] MPI startup(): 148 1084678 gmz17.benchmarkcenter.megware.com {180,372}
[0] MPI startup(): 149 1084623 gmz17.benchmarkcenter.megware.com {181,373}
[0] MPI startup(): 150 1084698 gmz17.benchmarkcenter.megware.com {182,374}
[0] MPI startup(): 151 1084733 gmz17.benchmarkcenter.megware.com {183,375}
[0] MPI startup(): 152 1084629 gmz17.benchmarkcenter.megware.com {184,376}
[0] MPI startup(): 153 1084754 gmz17.benchmarkcenter.megware.com {185,377}
[0] MPI startup(): 154 1084651 gmz17.benchmarkcenter.megware.com {186,378}
[0] MPI startup(): 155 1084755 gmz17.benchmarkcenter.megware.com {187,379}
[0] MPI startup(): 156 1084712 gmz17.benchmarkcenter.megware.com {188,380}
[0] MPI startup(): 157 1084749 gmz17.benchmarkcenter.megware.com {189,381}
[0] MPI startup(): 158 1084689 gmz17.benchmarkcenter.megware.com {190,382}
[0] MPI startup(): 159 1084736 gmz17.benchmarkcenter.megware.com {191,383}
OMP: pid 1084664 tid 1084664 thread 0 bound to OS proc set {13}
OMP: pid 1084773 tid 1084773 thread 0 bound to OS proc set {18}
OMP: pid 1084714 tid 1084714 thread 0 bound to OS proc set {8}
OMP: pid 1084672 tid 1084672 thread 0 bound to OS proc set {11}
OMP: pid 1084715 tid 1084715 thread 0 bound to OS proc set {78}
OMP: pid 1084696 tid 1084696 thread 0 bound to OS proc set {20}
OMP: pid 1084685 tid 1084685 thread 0 bound to OS proc set {64}
OMP: pid 1084717 tid 1084717 thread 0 bound to OS proc set {62}
OMP: pid 1084661 tid 1084661 thread 0 bound to OS proc set {46}
OMP: pid 1084621 tid 1084621 thread 0 bound to OS proc set {92}
OMP: pid 1084767 tid 1084767 thread 0 bound to OS proc set {67}
OMP: pid 1084742 tid 1084742 thread 0 bound to OS proc set {38}
OMP: pid 1084756 tid 1084756 thread 0 bound to OS proc set {4}
OMP: pid 1084704 tid 1084704 thread 0 bound to OS proc set {2}
OMP: pid 1084722 tid 1084722 thread 0 bound to OS proc set {71}
OMP: pid 1084737 tid 1084737 thread 0 bound to OS proc set {144}
OMP: pid 1084652 tid 1084652 thread 0 bound to OS proc set {176}
OMP: pid 1084733 tid 1084733 thread 0 bound to OS proc set {183}
OMP: pid 1084741 tid 1084741 thread 0 bound to OS proc set {23}
OMP: pid 1084712 tid 1084712 thread 0 bound to OS proc set {188}
OMP: pid 1084764 tid 1084764 thread 0 bound to OS proc set {126}
OMP: pid 1084625 tid 1084625 thread 0 bound to OS proc set {34}
OMP: pid 1084736 tid 1084736 thread 0 bound to OS proc set {191}
OMP: pid 1084700 tid 1084700 thread 0 bound to OS proc set {32}
OMP: pid 1084770 tid 1084770 thread 0 bound to OS proc set {110}
OMP: pid 1084705 tid 1084705 thread 0 bound to OS proc set {76}
OMP: pid 1084748 tid 1084748 thread 0 bound to OS proc set {170}
OMP: pid 1084653 tid 1084653 thread 0 bound to OS proc set {153}
OMP: pid 1084676 tid 1084676 thread 0 bound to OS proc set {74}
OMP: pid 1084670 tid 1084670 thread 0 bound to OS proc set {24}
OMP: pid 1084707 tid 1084707 thread 0 bound to OS proc set {43}
OMP: pid 1084659 tid 1084659 thread 0 bound to OS proc set {41}
OMP: pid 1084760 tid 1084760 thread 0 bound to OS proc set {88}
OMP: pid 1084616 tid 1084616 thread 0 bound to OS proc set {137}
OMP: pid 1084735 tid 1084735 thread 0 bound to OS proc set {158}
OMP: pid 1084631 tid 1084631 thread 0 bound to OS proc set {50}
OMP: pid 1084740 tid 1084740 thread 0 bound to OS proc set {22}
OMP: pid 1084734 tid 1084734 thread 0 bound to OS proc set {36}
OMP: pid 1084658 tid 1084658 thread 0 bound to OS proc set {15}
OMP: pid 1084745 tid 1084745 thread 0 bound to OS proc set {9}
OMP: pid 1084710 tid 1084710 thread 0 bound to OS proc set {61}
OMP: pid 1084671 tid 1084671 thread 0 bound to OS proc set {35}
OMP: pid 1084690 tid 1084690 thread 0 bound to OS proc set {178}
OMP: pid 1084623 tid 1084623 thread 0 bound to OS proc set {181}
OMP: pid 1084730 tid 1084730 thread 0 bound to OS proc set {10}
OMP: pid 1084709 tid 1084709 thread 0 bound to OS proc set {6}
OMP: pid 1084637 tid 1084637 thread 0 bound to OS proc set {117}
OMP: pid 1084633 tid 1084633 thread 0 bound to OS proc set {131}
OMP: pid 1084645 tid 1084645 thread 0 bound to OS proc set {45}
OMP: pid 1084758 tid 1084758 thread 0 bound to OS proc set {141}
OMP: pid 1084673 tid 1084673 thread 0 bound to OS proc set {98}
OMP: pid 1084648 tid 1084648 thread 0 bound to OS proc set {118}
OMP: pid 1084680 tid 1084680 thread 0 bound to OS proc set {166}
OMP: pid 1084636 tid 1084636 thread 0 bound to OS proc set {44}
OMP: pid 1084669 tid 1084669 thread 0 bound to OS proc set {39}
OMP: pid 1084642 tid 1084642 thread 0 bound to OS proc set {48}
OMP: pid 1084718 tid 1084718 thread 0 bound to OS proc set {122}
OMP: pid 1084617 tid 1084617 thread 0 bound to OS proc set {94}
OMP: pid 1084759 tid 1084759 thread 0 bound to OS proc set {87}
OMP: pid 1084683 tid 1084683 thread 0 bound to OS proc set {14}
OMP: pid 1084622 tid 1084622 thread 0 bound to OS proc set {142}
OMP: pid 1084650 tid 1084650 thread 0 bound to OS proc set {168}
OMP: pid 1084662 tid 1084662 thread 0 bound to OS proc set {130}
OMP: pid 1084635 tid 1084635 thread 0 bound to OS proc set {17}
OMP: pid 1084646 tid 1084646 thread 0 bound to OS proc set {40}
OMP: pid 1084765 tid 1084765 thread 0 bound to OS proc set {113}
OMP: pid 1084743 tid 1084743 thread 0 bound to OS proc set {116}
OMP: pid 1084634 tid 1084634 thread 0 bound to OS proc set {135}
OMP: pid 1084694 tid 1084694 thread 0 bound to OS proc set {90}
OMP: pid 1084615 tid 1084615 thread 0 bound to OS proc set {143}
OMP: pid 1084761 tid 1084761 thread 0 bound to OS proc set {104}
OMP: pid 1084697 tid 1084697 thread 0 bound to OS proc set {91}
OMP: pid 1084699 tid 1084699 thread 0 bound to OS proc set {33}
OMP: pid 1084675 tid 1084675 thread 0 bound to OS proc set {82}
OMP: pid 1084677 tid 1084677 thread 0 bound to OS proc set {26}
OMP: pid 1084739 tid 1084739 thread 0 bound to OS proc set {80}
OMP: pid 1084663 tid 1084663 thread 0 bound to OS proc set {56}
OMP: pid 1084713 tid 1084713 thread 0 bound to OS proc set {60}
OMP: pid 1084627 tid 1084627 thread 0 bound to OS proc set {172}
OMP: pid 1084681 tid 1084681 thread 0 bound to OS proc set {12}
OMP: pid 1084772 tid 1084772 thread 0 bound to OS proc set {102}
OMP: pid 1084708 tid 1084708 thread 0 bound to OS proc set {52}
OMP: pid 1084763 tid 1084763 thread 0 bound to OS proc set {152}
OMP: pid 1084698 tid 1084698 thread 0 bound to OS proc set {182}
OMP: pid 1084639 tid 1084639 thread 0 bound to OS proc set {69}
OMP: pid 1084693 tid 1084693 thread 0 bound to OS proc set {157}
OMP: pid 1084688 tid 1084688 thread 0 bound to OS proc set {58}
OMP: pid 1084721 tid 1084721 thread 0 bound to OS proc set {54}
OMP: pid 1084667 tid 1084667 thread 0 bound to OS proc set {106}
OMP: pid 1084665 tid 1084665 thread 0 bound to OS proc set {21}
OMP: pid 1084731 tid 1084731 thread 0 bound to OS proc set {140}
OMP: pid 1084711 tid 1084711 thread 0 bound to OS proc set {37}
OMP: pid 1084692 tid 1084692 thread 0 bound to OS proc set {177}
OMP: pid 1084632 tid 1084632 thread 0 bound to OS proc set {154}
OMP: pid 1084720 tid 1084720 thread 0 bound to OS proc set {30}
OMP: pid 1084679 tid 1084679 thread 0 bound to OS proc set {148}
OMP: pid 1084630 tid 1084630 thread 0 bound to OS proc set {0}
OMP: pid 1084619 tid 1084619 thread 0 bound to OS proc set {124}
OMP: pid 1084728 tid 1084728 thread 0 bound to OS proc set {89}
OMP: pid 1084620 tid 1084620 thread 0 bound to OS proc set {100}
OMP: pid 1084684 tid 1084684 thread 0 bound to OS proc set {120}
LAMMPS (22 Jul 2025)
OMP: pid 1084706 tid 1084706 thread 0 bound to OS proc set {70}
OMP: pid 1084647 tid 1084647 thread 0 bound to OS proc set {155}
OMP: pid 1084678 tid 1084678 thread 0 bound to OS proc set {180}
OMP: pid 1084686 tid 1084686 thread 0 bound to OS proc set {163}
OMP: pid 1084651 tid 1084651 thread 0 bound to OS proc set {186}
OMP: pid 1084618 tid 1084618 thread 0 bound to OS proc set {95}
OMP: pid 1084755 tid 1084755 thread 0 bound to OS proc set {187}
OMP: pid 1084666 tid 1084666 thread 0 bound to OS proc set {109}
OMP: pid 1084774 tid 1084774 thread 0 bound to OS proc set {93}
OMP: pid 1084762 tid 1084762 thread 0 bound to OS proc set {57}
OMP: pid 1084649 tid 1084649 thread 0 bound to OS proc set {119}
OMP: pid 1084629 tid 1084629 thread 0 bound to OS proc set {184}
OMP: pid 1084749 tid 1084749 thread 0 bound to OS proc set {189}
OMP: pid 1084750 tid 1084750 thread 0 bound to OS proc set {136}
OMP: pid 1084682 tid 1084682 thread 0 bound to OS proc set {146}
OMP: pid 1084702 tid 1084702 thread 0 bound to OS proc set {72}
OMP: pid 1084640 tid 1084640 thread 0 bound to OS proc set {128}
OMP: pid 1084655 tid 1084655 thread 0 bound to OS proc set {85}
OMP: pid 1084769 tid 1084769 thread 0 bound to OS proc set {84}
OMP: pid 1084751 tid 1084751 thread 0 bound to OS proc set {159}
OMP: pid 1084771 tid 1084771 thread 0 bound to OS proc set {132}
OMP: pid 1084643 tid 1084643 thread 0 bound to OS proc set {65}
OMP: pid 1084757 tid 1084757 thread 0 bound to OS proc set {86}
OMP: pid 1084732 tid 1084732 thread 0 bound to OS proc set {28}
OMP: pid 1084674 tid 1084674 thread 0 bound to OS proc set {63}
OMP: pid 1084724 tid 1084724 thread 0 bound to OS proc set {19}
OMP: pid 1084766 tid 1084766 thread 0 bound to OS proc set {81}
OMP: pid 1084644 tid 1084644 thread 0 bound to OS proc set {179}
OMP: pid 1084754 tid 1084754 thread 0 bound to OS proc set {185}
OMP: pid 1084729 tid 1084729 thread 0 bound to OS proc set {129}
OMP: pid 1084747 tid 1084747 thread 0 bound to OS proc set {42}
OMP: pid 1084719 tid 1084719 thread 0 bound to OS proc set {162}
OMP: pid 1084695 tid 1084695 thread 0 bound to OS proc set {133}
OMP: pid 1084768 tid 1084768 thread 0 bound to OS proc set {107}
OMP: pid 1084753 tid 1084753 thread 0 bound to OS proc set {66}
OMP: pid 1084725 tid 1084725 thread 0 bound to OS proc set {134}
OMP: pid 1084687 tid 1084687 thread 0 bound to OS proc set {59}
OMP: pid 1084701 tid 1084701 thread 0 bound to OS proc set {68}
OMP: pid 1084624 tid 1084624 thread 0 bound to OS proc set {112}
OMP: pid 1084703 tid 1084703 thread 0 bound to OS proc set {96}
OMP: pid 1084657 tid 1084657 thread 0 bound to OS proc set {108}
OMP: pid 1084689 tid 1084689 thread 0 bound to OS proc set {190}
OMP: pid 1084726 tid 1084726 thread 0 bound to OS proc set {83}
OMP: pid 1084716 tid 1084716 thread 0 bound to OS proc set {161}
OMP: pid 1084628 tid 1084628 thread 0 bound to OS proc set {174}
OMP: pid 1084626 tid 1084626 thread 0 bound to OS proc set {156}
OMP: pid 1084668 tid 1084668 thread 0 bound to OS proc set {16}
OMP: pid 1084691 tid 1084691 thread 0 bound to OS proc set {111}
OMP: pid 1084723 tid 1084723 thread 0 bound to OS proc set {115}
OMP: pid 1084738 tid 1084738 thread 0 bound to OS proc set {139}
OMP: pid 1084638 tid 1084638 thread 0 bound to OS proc set {138}
OMP: pid 1084660 tid 1084660 thread 0 bound to OS proc set {47}
OMP: pid 1084752 tid 1084752 thread 0 bound to OS proc set {164}
OMP: pid 1084654 tid 1084654 thread 0 bound to OS proc set {167}
OMP: pid 1084641 tid 1084641 thread 0 bound to OS proc set {105}
OMP: pid 1084744 tid 1084744 thread 0 bound to OS proc set {114}
OMP: pid 1084746 tid 1084746 thread 0 bound to OS proc set {150}
OMP: pid 1084656 tid 1084656 thread 0 bound to OS proc set {160}
OMP: pid 1084727 tid 1084727 thread 0 bound to OS proc set {165}
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 5 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 = 0.018 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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) = 1718 | 1787 | 1858 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.970099 on 160 procs for 10 steps with 32768000 atoms
Performance: 4.453 ns/day, 5.389 hours/ns, 10.308 timesteps/s, 337.780 Matom-step/s
99.0% CPU use with 160 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.69481 | 0.71512 | 0.73886 | 1.1 | 73.72
Neigh | 0.043643 | 0.047499 | 0.050247 | 0.7 | 4.90
Comm | 0.072357 | 0.088999 | 0.12041 | 3.9 | 9.17
Output | 0.0019785 | 0.0028482 | 0.0050377 | 1.3 | 0.29
Modify | 0.037621 | 0.079591 | 0.095267 | 5.9 | 8.20
Other | | 0.03604 | | | 3.72
Nlocal: 204800 ave 204960 max 204607 min
Histogram: 1 4 8 20 31 28 36 23 6 3
Nghost: 63899 ave 64092 max 63739 min
Histogram: 3 6 23 36 28 31 20 8 4 1
Neighs: 7.70903e+06 ave 7.73347e+06 max 7.6857e+06 min
Histogram: 17 13 8 18 30 25 12 7 22 8
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1719 | 1787 | 1858 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.469
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84596 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 51.4152 on 160 procs for 500 steps with 32768000 atoms
Performance: 4.201 ns/day, 5.713 hours/ns, 9.725 timesteps/s, 318.661 Matom-step/s
99.1% CPU use with 160 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 35.742 | 36.362 | 37.501 | 7.2 | 70.72
Neigh | 3.805 | 4.1072 | 4.2861 | 5.5 | 7.99
Comm | 4.4816 | 5.2379 | 7.2534 | 29.8 | 10.19
Output | 0.024153 | 0.034655 | 0.055713 | 3.6 | 0.07
Modify | 1.9986 | 4.1931 | 4.8494 | 42.4 | 8.16
Other | | 1.48 | | | 2.88
Nlocal: 204800 ave 205150 max 204389 min
Histogram: 2 8 15 21 20 27 29 19 9 10
Nghost: 63894.8 ave 64306 max 63541 min
Histogram: 9 10 18 30 26 22 19 17 7 2
Neighs: 7.7306e+06 ave 7.76043e+06 max 7.69528e+06 min
Histogram: 4 3 9 26 29 24 28 16 14 7
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747093
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:52
[MAQAO] Info: 159/160 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4
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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_4 #
#######################################################################################################################################################################################################################
* [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 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.1.0/mpi/2021.15/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1088386 gmz17.benchmarkcenter.megware.com {0,192}
[0] MPI startup(): 1 1088340 gmz17.benchmarkcenter.megware.com {1,193}
[0] MPI startup(): 2 1088321 gmz17.benchmarkcenter.megware.com {2,194}
[0] MPI startup(): 3 1088346 gmz17.benchmarkcenter.megware.com {3,195}
[0] MPI startup(): 4 1088405 gmz17.benchmarkcenter.megware.com {4,196}
[0] MPI startup(): 5 1088241 gmz17.benchmarkcenter.megware.com {5,197}
[0] MPI startup(): 6 1088376 gmz17.benchmarkcenter.megware.com {6,198}
[0] MPI startup(): 7 1088308 gmz17.benchmarkcenter.megware.com {7,199}
[0] MPI startup(): 8 1088270 gmz17.benchmarkcenter.megware.com {8,200}
[0] MPI startup(): 9 1088291 gmz17.benchmarkcenter.megware.com {9,201}
[0] MPI startup(): 10 1088264 gmz17.benchmarkcenter.megware.com {10,202}
[0] MPI startup(): 11 1088409 gmz17.benchmarkcenter.megware.com {11,203}
[0] MPI startup(): 12 1088394 gmz17.benchmarkcenter.megware.com {12,204}
[0] MPI startup(): 13 1088384 gmz17.benchmarkcenter.megware.com {13,205}
[0] MPI startup(): 14 1088349 gmz17.benchmarkcenter.megware.com {14,206}
[0] MPI startup(): 15 1088268 gmz17.benchmarkcenter.megware.com {15,207}
[0] MPI startup(): 16 1088407 gmz17.benchmarkcenter.megware.com {16,208}
[0] MPI startup(): 17 1088305 gmz17.benchmarkcenter.megware.com {17,209}
[0] MPI startup(): 18 1088393 gmz17.benchmarkcenter.megware.com {18,210}
[0] MPI startup(): 19 1088350 gmz17.benchmarkcenter.megware.com {19,211}
[0] MPI startup(): 20 1088339 gmz17.benchmarkcenter.megware.com {20,212}
[0] MPI startup(): 21 1088257 gmz17.benchmarkcenter.megware.com {21,213}
[0] MPI startup(): 22 1088233 gmz17.benchmarkcenter.megware.com {22,214}
[0] MPI startup(): 23 1088273 gmz17.benchmarkcenter.megware.com {23,215}
[0] MPI startup(): 24 1088272 gmz17.benchmarkcenter.megware.com {24,216}
[0] MPI startup(): 25 1088304 gmz17.benchmarkcenter.megware.com {25,217}
[0] MPI startup(): 26 1088387 gmz17.benchmarkcenter.megware.com {26,218}
[0] MPI startup(): 27 1088414 gmz17.benchmarkcenter.megware.com {27,219}
[0] MPI startup(): 28 1088234 gmz17.benchmarkcenter.megware.com {28,220}
[0] MPI startup(): 29 1088412 gmz17.benchmarkcenter.megware.com {29,221}
[0] MPI startup(): 30 1088392 gmz17.benchmarkcenter.megware.com {30,222}
[0] MPI startup(): 31 1088373 gmz17.benchmarkcenter.megware.com {31,223}
[0] MPI startup(): 32 1088288 gmz17.benchmarkcenter.megware.com {32,224}
[0] MPI startup(): 33 1088254 gmz17.benchmarkcenter.megware.com {33,225}
[0] MPI startup(): 34 1088256 gmz17.benchmarkcenter.megware.com {34,226}
[0] MPI startup(): 35 1088320 gmz17.benchmarkcenter.megware.com {35,227}
[0] MPI startup(): 36 1088251 gmz17.benchmarkcenter.megware.com {36,228}
[0] MPI startup(): 37 1088287 gmz17.benchmarkcenter.megware.com {37,229}
[0] MPI startup(): 38 1088372 gmz17.benchmarkcenter.megware.com {38,230}
[0] MPI startup(): 39 1088313 gmz17.benchmarkcenter.megware.com {39,231}
[0] MPI startup(): 40 1088374 gmz17.benchmarkcenter.megware.com {40,232}
[0] MPI startup(): 41 1088336 gmz17.benchmarkcenter.megware.com {41,233}
[0] MPI startup(): 42 1088267 gmz17.benchmarkcenter.megware.com {42,234}
[0] MPI startup(): 43 1088263 gmz17.benchmarkcenter.megware.com {43,235}
[0] MPI startup(): 44 1088318 gmz17.benchmarkcenter.megware.com {44,236}
[0] MPI startup(): 45 1088261 gmz17.benchmarkcenter.megware.com {45,237}
[0] MPI startup(): 46 1088277 gmz17.benchmarkcenter.megware.com {46,238}
[0] MPI startup(): 47 1088284 gmz17.benchmarkcenter.megware.com {47,239}
[0] MPI startup(): 48 1088266 gmz17.benchmarkcenter.megware.com {48,240}
[0] MPI startup(): 49 1088328 gmz17.benchmarkcenter.megware.com {49,241}
[0] MPI startup(): 50 1088369 gmz17.benchmarkcenter.megware.com {50,242}
[0] MPI startup(): 51 1088226 gmz17.benchmarkcenter.megware.com {51,243}
[0] MPI startup(): 52 1088280 gmz17.benchmarkcenter.megware.com {52,244}
[0] MPI startup(): 53 1088337 gmz17.benchmarkcenter.megware.com {53,245}
[0] MPI startup(): 54 1088330 gmz17.benchmarkcenter.megware.com {54,246}
[0] MPI startup(): 55 1088383 gmz17.benchmarkcenter.megware.com {55,247}
[0] MPI startup(): 56 1088265 gmz17.benchmarkcenter.megware.com {56,248}
[0] MPI startup(): 57 1088329 gmz17.benchmarkcenter.megware.com {57,249}
[0] MPI startup(): 58 1088400 gmz17.benchmarkcenter.megware.com {58,250}
[0] MPI startup(): 59 1088275 gmz17.benchmarkcenter.megware.com {59,251}
[0] MPI startup(): 60 1088396 gmz17.benchmarkcenter.megware.com {60,252}
[0] MPI startup(): 61 1088262 gmz17.benchmarkcenter.megware.com {61,253}
[0] MPI startup(): 62 1088248 gmz17.benchmarkcenter.megware.com {62,254}
[0] MPI startup(): 63 1088338 gmz17.benchmarkcenter.megware.com {63,255}
[0] MPI startup(): 64 1088300 gmz17.benchmarkcenter.megware.com {64,256}
[0] MPI startup(): 65 1088269 gmz17.benchmarkcenter.megware.com {65,257}
[0] MPI startup(): 66 1088271 gmz17.benchmarkcenter.megware.com {66,258}
[0] MPI startup(): 67 1088327 gmz17.benchmarkcenter.megware.com {67,259}
[0] MPI startup(): 68 1088382 gmz17.benchmarkcenter.megware.com {68,260}
[0] MPI startup(): 69 1088290 gmz17.benchmarkcenter.megware.com {69,261}
[0] MPI startup(): 70 1088341 gmz17.benchmarkcenter.megware.com {70,262}
[0] MPI startup(): 71 1088342 gmz17.benchmarkcenter.megware.com {71,263}
[0] MPI startup(): 72 1088347 gmz17.benchmarkcenter.megware.com {72,264}
[0] MPI startup(): 73 1088403 gmz17.benchmarkcenter.megware.com {73,265}
[0] MPI startup(): 74 1088348 gmz17.benchmarkcenter.megware.com {74,266}
[0] MPI startup(): 75 1088357 gmz17.benchmarkcenter.megware.com {75,267}
[0] MPI startup(): 76 1088370 gmz17.benchmarkcenter.megware.com {76,268}
[0] MPI startup(): 77 1088367 gmz17.benchmarkcenter.megware.com {77,269}
[0] MPI startup(): 78 1088391 gmz17.benchmarkcenter.megware.com {78,270}
[0] MPI startup(): 79 1088397 gmz17.benchmarkcenter.megware.com {79,271}
[0] MPI startup(): 80 1088289 gmz17.benchmarkcenter.megware.com {80,272}
[0] MPI startup(): 81 1088230 gmz17.benchmarkcenter.megware.com {81,273}
[0] MPI startup(): 82 1088309 gmz17.benchmarkcenter.megware.com {82,274}
[0] MPI startup(): 83 1088353 gmz17.benchmarkcenter.megware.com {83,275}
[0] MPI startup(): 84 1088311 gmz17.benchmarkcenter.megware.com {84,276}
[0] MPI startup(): 85 1088345 gmz17.benchmarkcenter.megware.com {85,277}
[0] MPI startup(): 86 1088310 gmz17.benchmarkcenter.megware.com {86,278}
[0] MPI startup(): 87 1088232 gmz17.benchmarkcenter.megware.com {87,279}
[0] MPI startup(): 88 1088274 gmz17.benchmarkcenter.megware.com {88,280}
[0] MPI startup(): 89 1088235 gmz17.benchmarkcenter.megware.com {89,281}
[0] MPI startup(): 90 1088385 gmz17.benchmarkcenter.megware.com {90,282}
[0] MPI startup(): 91 1088398 gmz17.benchmarkcenter.megware.com {91,283}
[0] MPI startup(): 92 1088334 gmz17.benchmarkcenter.megware.com {92,284}
[0] MPI startup(): 93 1088352 gmz17.benchmarkcenter.megware.com {93,285}
[0] MPI startup(): 94 1088395 gmz17.benchmarkcenter.megware.com {94,286}
[0] MPI startup(): 95 1088307 gmz17.benchmarkcenter.megware.com {95,287}
[0] MPI startup(): 96 1088360 gmz17.benchmarkcenter.megware.com {96,288}
[0] MPI startup(): 97 1088343 gmz17.benchmarkcenter.megware.com {97,289}
[0] MPI startup(): 98 1088306 gmz17.benchmarkcenter.megware.com {98,290}
[0] MPI startup(): 99 1088282 gmz17.benchmarkcenter.megware.com {99,291}
[0] MPI startup(): 100 1088390 gmz17.benchmarkcenter.megware.com {100,292}
[0] MPI startup(): 101 1088399 gmz17.benchmarkcenter.megware.com {101,293}
[0] MPI startup(): 102 1088316 gmz17.benchmarkcenter.megware.com {102,294}
[0] MPI startup(): 103 1088344 gmz17.benchmarkcenter.megware.com {103,295}
[0] MPI startup(): 104 1088315 gmz17.benchmarkcenter.megware.com {104,296}
[0] MPI startup(): 105 1088237 gmz17.benchmarkcenter.megware.com {105,297}
[0] MPI startup(): 106 1088286 gmz17.benchmarkcenter.megware.com {106,298}
[0] MPI startup(): 107 1088354 gmz17.benchmarkcenter.megware.com {107,299}
[0] MPI startup(): 108 1088279 gmz17.benchmarkcenter.megware.com {108,300}
[0] MPI startup(): 109 1088361 gmz17.benchmarkcenter.megware.com {109,301}
[0] MPI startup(): 110 1088236 gmz17.benchmarkcenter.megware.com {110,302}
[0] MPI startup(): 111 1088238 gmz17.benchmarkcenter.megware.com {111,303}
[0] MPI startup(): 112 1088239 gmz17.benchmarkcenter.megware.com {112,304}
[0] MPI startup(): 113 1088244 gmz17.benchmarkcenter.megware.com {113,305}
[0] MPI startup(): 114 1088292 gmz17.benchmarkcenter.megware.com {114,306}
[0] MPI startup(): 115 1088285 gmz17.benchmarkcenter.megware.com {115,307}
[0] MPI startup(): 116 1088358 gmz17.benchmarkcenter.megware.com {116,308}
[0] MPI startup(): 117 1088410 gmz17.benchmarkcenter.megware.com {117,309}
[0] MPI startup(): 118 1088404 gmz17.benchmarkcenter.megware.com {118,310}
[0] MPI startup(): 119 1088368 gmz17.benchmarkcenter.megware.com {119,311}
[0] MPI startup(): 120 1088363 gmz17.benchmarkcenter.megware.com {120,312}
[0] MPI startup(): 121 1088249 gmz17.benchmarkcenter.megware.com {121,313}
[0] MPI startup(): 122 1088356 gmz17.benchmarkcenter.megware.com {122,314}
[0] MPI startup(): 123 1088351 gmz17.benchmarkcenter.megware.com {123,315}
[0] MPI startup(): 124 1088317 gmz17.benchmarkcenter.megware.com {124,316}
[0] MPI startup(): 125 1088388 gmz17.benchmarkcenter.megware.com {125,317}
[0] MPI startup(): 126 1088294 gmz17.benchmarkcenter.megware.com {126,318}
[0] MPI startup(): 127 1088366 gmz17.benchmarkcenter.megware.com {127,319}
[0] MPI startup(): 128 1088229 gmz17.benchmarkcenter.megware.com {128,320}
[0] MPI startup(): 129 1088365 gmz17.benchmarkcenter.megware.com {129,321}
[0] MPI startup(): 130 1088225 gmz17.benchmarkcenter.megware.com {130,322}
[0] MPI startup(): 131 1088332 gmz17.benchmarkcenter.megware.com {131,323}
[0] MPI startup(): 132 1088253 gmz17.benchmarkcenter.megware.com {132,324}
[0] MPI startup(): 133 1088380 gmz17.benchmarkcenter.megware.com {133,325}
[0] MPI startup(): 134 1088293 gmz17.benchmarkcenter.megware.com {134,326}
[0] MPI startup(): 135 1088247 gmz17.benchmarkcenter.megware.com {135,327}
[0] MPI startup(): 136 1088359 gmz17.benchmarkcenter.megware.com {136,328}
[0] MPI startup(): 137 1088312 gmz17.benchmarkcenter.megware.com {137,329}
[0] MPI startup(): 138 1088246 gmz17.benchmarkcenter.megware.com {138,330}
[0] MPI startup(): 139 1088302 gmz17.benchmarkcenter.megware.com {139,331}
[0] MPI startup(): 140 1088243 gmz17.benchmarkcenter.megware.com {140,332}
[0] MPI startup(): 141 1088362 gmz17.benchmarkcenter.megware.com {141,333}
[0] MPI startup(): 142 1088281 gmz17.benchmarkcenter.megware.com {142,334}
[0] MPI startup(): 143 1088240 gmz17.benchmarkcenter.megware.com {143,335}
[0] MPI startup(): 144 1088299 gmz17.benchmarkcenter.megware.com {144,336}
[0] MPI startup(): 145 1088413 gmz17.benchmarkcenter.megware.com {145,337}
[0] MPI startup(): 146 1088259 gmz17.benchmarkcenter.megware.com {146,338}
[0] MPI startup(): 147 1088258 gmz17.benchmarkcenter.megware.com {147,339}
[0] MPI startup(): 148 1088377 gmz17.benchmarkcenter.megware.com {148,340}
[0] MPI startup(): 149 1088283 gmz17.benchmarkcenter.megware.com {149,341}
[0] MPI startup(): 150 1088301 gmz17.benchmarkcenter.megware.com {150,342}
[0] MPI startup(): 151 1088375 gmz17.benchmarkcenter.megware.com {151,343}
[0] MPI startup(): 152 1088326 gmz17.benchmarkcenter.megware.com {152,344}
[0] MPI startup(): 153 1088295 gmz17.benchmarkcenter.megware.com {153,345}
[0] MPI startup(): 154 1088333 gmz17.benchmarkcenter.megware.com {154,346}
[0] MPI startup(): 155 1088381 gmz17.benchmarkcenter.megware.com {155,347}
[0] MPI startup(): 156 1088325 gmz17.benchmarkcenter.megware.com {156,348}
[0] MPI startup(): 157 1088322 gmz17.benchmarkcenter.megware.com {157,349}
[0] MPI startup(): 158 1088296 gmz17.benchmarkcenter.megware.com {158,350}
[0] MPI startup(): 159 1088331 gmz17.benchmarkcenter.megware.com {159,351}
[0] MPI startup(): 160 1088408 gmz17.benchmarkcenter.megware.com {160,352}
[0] MPI startup(): 161 1088250 gmz17.benchmarkcenter.megware.com {161,353}
[0] MPI startup(): 162 1088227 gmz17.benchmarkcenter.megware.com {162,354}
[0] MPI startup(): 163 1088319 gmz17.benchmarkcenter.megware.com {163,355}
[0] MPI startup(): 164 1088355 gmz17.benchmarkcenter.megware.com {164,356}
[0] MPI startup(): 165 1088245 gmz17.benchmarkcenter.megware.com {165,357}
[0] MPI startup(): 166 1088389 gmz17.benchmarkcenter.megware.com {166,358}
[0] MPI startup(): 167 1088297 gmz17.benchmarkcenter.megware.com {167,359}
[0] MPI startup(): 168 1088401 gmz17.benchmarkcenter.megware.com {168,360}
[0] MPI startup(): 169 1088298 gmz17.benchmarkcenter.megware.com {169,361}
[0] MPI startup(): 170 1088231 gmz17.benchmarkcenter.megware.com {170,362}
[0] MPI startup(): 171 1088323 gmz17.benchmarkcenter.megware.com {171,363}
[0] MPI startup(): 172 1088406 gmz17.benchmarkcenter.megware.com {172,364}
[0] MPI startup(): 173 1088371 gmz17.benchmarkcenter.megware.com {173,365}
[0] MPI startup(): 174 1088252 gmz17.benchmarkcenter.megware.com {174,366}
[0] MPI startup(): 175 1088228 gmz17.benchmarkcenter.megware.com {175,367}
[0] MPI startup(): 176 1088303 gmz17.benchmarkcenter.megware.com {176,368}
[0] MPI startup(): 177 1088255 gmz17.benchmarkcenter.megware.com {177,369}
[0] MPI startup(): 178 1088324 gmz17.benchmarkcenter.megware.com {178,370}
[0] MPI startup(): 179 1088224 gmz17.benchmarkcenter.megware.com {179,371}
[0] MPI startup(): 180 1088402 gmz17.benchmarkcenter.megware.com {180,372}
[0] MPI startup(): 181 1088411 gmz17.benchmarkcenter.megware.com {181,373}
[0] MPI startup(): 182 1088242 gmz17.benchmarkcenter.megware.com {182,374}
[0] MPI startup(): 183 1088260 gmz17.benchmarkcenter.megware.com {183,375}
[0] MPI startup(): 184 1088223 gmz17.benchmarkcenter.megware.com {184,376}
[0] MPI startup(): 185 1088276 gmz17.benchmarkcenter.megware.com {185,377}
[0] MPI startup(): 186 1088314 gmz17.benchmarkcenter.megware.com {186,378}
[0] MPI startup(): 187 1088278 gmz17.benchmarkcenter.megware.com {187,379}
[0] MPI startup(): 188 1088335 gmz17.benchmarkcenter.megware.com {188,380}
[0] MPI startup(): 189 1088378 gmz17.benchmarkcenter.megware.com {189,381}
[0] MPI startup(): 190 1088379 gmz17.benchmarkcenter.megware.com {190,382}
[0] MPI startup(): 191 1088364 gmz17.benchmarkcenter.megware.com {191,383}
OMP: pid 1088346 tid 1088346 thread 0 bound to OS proc set {3}
OMP: pid 1088268 tid 1088268 thread 0 bound to OS proc set {15}
OMP: pid 1088305 tid 1088305 thread 0 bound to OS proc set {17}
OMP: pid 1088321 tid 1088321 thread 0 bound to OS proc set {2}
OMP: pid 1088232 tid 1088232 thread 0 bound to OS proc set {87}
OMP: pid 1088255 tid 1088255 thread 0 bound to OS proc set {177}
OMP: pid 1088309 tid 1088309 thread 0 bound to OS proc set {82}
OMP: pid 1088295 tid 1088295 thread 0 bound to OS proc set {153}
OMP: pid 1088407 tid 1088407 thread 0 bound to OS proc set {16}
OMP: pid 1088376 tid 1088376 thread 0 bound to OS proc set {6}
OMP: pid 1088283 tid 1088283 thread 0 bound to OS proc set {149}
OMP: pid 1088365 tid 1088365 thread 0 bound to OS proc set {129}
OMP: pid 1088380 tid 1088380 thread 0 bound to OS proc set {133}
OMP: pid 1088370 tid 1088370 thread 0 bound to OS proc set {76}
OMP: pid 1088281 tid 1088281 thread 0 bound to OS proc set {142}
OMP: pid 1088342 tid 1088342 thread 0 bound to OS proc set {71}
OMP: pid 1088352 tid 1088352 thread 0 bound to OS proc set {93}
OMP: pid 1088269 tid 1088269 thread 0 bound to OS proc set {65}
OMP: pid 1088374 tid 1088374 thread 0 bound to OS proc set {40}
OMP: pid 1088337 tid 1088337 thread 0 bound to OS proc set {53}
OMP: pid 1088298 tid 1088298 thread 0 bound to OS proc set {169}
OMP: pid 1088336 tid 1088336 thread 0 bound to OS proc set {41}
OMP: pid 1088282 tid 1088282 thread 0 bound to OS proc set {99}
OMP: pid 1088265 tid 1088265 thread 0 bound to OS proc set {56}
OMP: pid 1088307 tid 1088307 thread 0 bound to OS proc set {95}
OMP: pid 1088405 tid 1088405 thread 0 bound to OS proc set {4}
OMP: pid 1088313 tid 1088313 thread 0 bound to OS proc set {39}
OMP: pid 1088326 tid 1088326 thread 0 bound to OS proc set {152}
OMP: pid 1088351 tid 1088351 thread 0 bound to OS proc set {123}
OMP: pid 1088262 tid 1088262 thread 0 bound to OS proc set {61}
OMP: pid 1088324 tid 1088324 thread 0 bound to OS proc set {178}
OMP: pid 1088253 tid 1088253 thread 0 bound to OS proc set {132}
OMP: pid 1088382 tid 1088382 thread 0 bound to OS proc set {68}
OMP: pid 1088267 tid 1088267 thread 0 bound to OS proc set {42}
OMP: pid 1088350 tid 1088350 thread 0 bound to OS proc set {19}
OMP: pid 1088318 tid 1088318 thread 0 bound to OS proc set {44}
OMP: pid 1088341 tid 1088341 thread 0 bound to OS proc set {70}
OMP: pid 1088353 tid 1088353 thread 0 bound to OS proc set {83}
OMP: pid 1088278 tid 1088278 thread 0 bound to OS proc set {187}
OMP: pid 1088243 tid 1088243 thread 0 bound to OS proc set {140}
OMP: pid 1088344 tid 1088344 thread 0 bound to OS proc set {103}
OMP: pid 1088300 tid 1088300 thread 0 bound to OS proc set {64}
OMP: pid 1088384 tid 1088384 thread 0 bound to OS proc set {13}
OMP: pid 1088302 tid 1088302 thread 0 bound to OS proc set {139}
OMP: pid 1088373 tid 1088373 thread 0 bound to OS proc set {31}
OMP: pid 1088252 tid 1088252 thread 0 bound to OS proc set {174}
OMP: pid 1088413 tid 1088413 thread 0 bound to OS proc set {145}
OMP: pid 1088332 tid 1088332 thread 0 bound to OS proc set {131}
OMP: pid 1088390 tid 1088390 thread 0 bound to OS proc set {100}
OMP: pid 1088223 tid 1088223 thread 0 bound to OS proc set {184}
OMP: pid 1088323 tid 1088323 thread 0 bound to OS proc set {171}
OMP: pid 1088348 tid 1088348 thread 0 bound to OS proc set {74}
OMP: pid 1088271 tid 1088271 thread 0 bound to OS proc set {66}
OMP: pid 1088360 tid 1088360 thread 0 bound to OS proc set {96}
OMP: pid 1088372 tid 1088372 thread 0 bound to OS proc set {38}
OMP: pid 1088392 tid 1088392 thread 0 bound to OS proc set {30}
OMP: pid 1088250 tid 1088250 thread 0 bound to OS proc set {161}
OMP: pid 1088294 tid 1088294 thread 0 bound to OS proc set {126}
OMP: pid 1088366 tid 1088366 thread 0 bound to OS proc set {127}
OMP: pid 1088340 tid 1088340 thread 0 bound to OS proc set {1}
OMP: pid 1088230 tid 1088230 thread 0 bound to OS proc set {81}
OMP: pid 1088235 tid 1088235 thread 0 bound to OS proc set {89}
OMP: pid 1088401 tid 1088401 thread 0 bound to OS proc set {168}
OMP: pid 1088349 tid 1088349 thread 0 bound to OS proc set {14}
OMP: pid 1088409 tid 1088409 thread 0 bound to OS proc set {11}
OMP: pid 1088236 tid 1088236 thread 0 bound to OS proc set {110}
OMP: pid 1088412 tid 1088412 thread 0 bound to OS proc set {29}
OMP: pid 1088273 tid 1088273 thread 0 bound to OS proc set {23}
OMP: pid 1088414 tid 1088414 thread 0 bound to OS proc set {27}
OMP: pid 1088379 tid 1088379 thread 0 bound to OS proc set {190}
OMP: pid 1088272 tid 1088272 thread 0 bound to OS proc set {24}
OMP: pid 1088322 tid 1088322 thread 0 bound to OS proc set {157}
OMP: pid 1088339 tid 1088339 thread 0 bound to OS proc set {20}
OMP: pid 1088296 tid 1088296 thread 0 bound to OS proc set {158}
OMP: pid 1088297 tid 1088297 thread 0 bound to OS proc set {167}
OMP: pid 1088404 tid 1088404 thread 0 bound to OS proc set {118}
OMP: pid 1088241 tid 1088241 thread 0 bound to OS proc set {5}
OMP: pid 1088403 tid 1088403 thread 0 bound to OS proc set {73}
OMP: pid 1088240 tid 1088240 thread 0 bound to OS proc set {143}
OMP: pid 1088233 tid 1088233 thread 0 bound to OS proc set {22}
OMP: pid 1088411 tid 1088411 thread 0 bound to OS proc set {181}
OMP: pid 1088244 tid 1088244 thread 0 bound to OS proc set {113}
OMP: pid 1088385 tid 1088385 thread 0 bound to OS proc set {90}
OMP: pid 1088397 tid 1088397 thread 0 bound to OS proc set {79}
OMP: pid 1088276 tid 1088276 thread 0 bound to OS proc set {185}
OMP: pid 1088275 tid 1088275 thread 0 bound to OS proc set {59}
OMP: pid 1088386 tid 1088386 thread 0 bound to OS proc set {0}
OMP: pid 1088333 tid 1088333 thread 0 bound to OS proc set {154}
OMP: pid 1088289 tid 1088289 thread 0 bound to OS proc set {80}
LAMMPS (22 Jul 2025)
OMP: pid 1088355 tid 1088355 thread 0 bound to OS proc set {164}
OMP: pid 1088301 tid 1088301 thread 0 bound to OS proc set {150}
OMP: pid 1088343 tid 1088343 thread 0 bound to OS proc set {97}
OMP: pid 1088388 tid 1088388 thread 0 bound to OS proc set {125}
OMP: pid 1088303 tid 1088303 thread 0 bound to OS proc set {176}
OMP: pid 1088383 tid 1088383 thread 0 bound to OS proc set {55}
OMP: pid 1088308 tid 1088308 thread 0 bound to OS proc set {7}
OMP: pid 1088284 tid 1088284 thread 0 bound to OS proc set {47}
OMP: pid 1088358 tid 1088358 thread 0 bound to OS proc set {116}
OMP: pid 1088257 tid 1088257 thread 0 bound to OS proc set {21}
OMP: pid 1088304 tid 1088304 thread 0 bound to OS proc set {25}
OMP: pid 1088387 tid 1088387 thread 0 bound to OS proc set {26}
OMP: pid 1088338 tid 1088338 thread 0 bound to OS proc set {63}
OMP: pid 1088234 tid 1088234 thread 0 bound to OS proc set {28}
OMP: pid 1088270 tid 1088270 thread 0 bound to OS proc set {8}
OMP: pid 1088314 tid 1088314 thread 0 bound to OS proc set {186}
OMP: pid 1088224 tid 1088224 thread 0 bound to OS proc set {179}
OMP: pid 1088356 tid 1088356 thread 0 bound to OS proc set {122}
OMP: pid 1088310 tid 1088310 thread 0 bound to OS proc set {86}
OMP: pid 1088316 tid 1088316 thread 0 bound to OS proc set {102}
OMP: pid 1088377 tid 1088377 thread 0 bound to OS proc set {148}
OMP: pid 1088361 tid 1088361 thread 0 bound to OS proc set {109}
OMP: pid 1088245 tid 1088245 thread 0 bound to OS proc set {165}
OMP: pid 1088367 tid 1088367 thread 0 bound to OS proc set {77}
OMP: pid 1088406 tid 1088406 thread 0 bound to OS proc set {172}
OMP: pid 1088238 tid 1088238 thread 0 bound to OS proc set {111}
OMP: pid 1088363 tid 1088363 thread 0 bound to OS proc set {120}
OMP: pid 1088317 tid 1088317 thread 0 bound to OS proc set {124}
OMP: pid 1088228 tid 1088228 thread 0 bound to OS proc set {175}
OMP: pid 1088260 tid 1088260 thread 0 bound to OS proc set {183}
OMP: pid 1088396 tid 1088396 thread 0 bound to OS proc set {60}
OMP: pid 1088375 tid 1088375 thread 0 bound to OS proc set {151}
OMP: pid 1088239 tid 1088239 thread 0 bound to OS proc set {112}
OMP: pid 1088291 tid 1088291 thread 0 bound to OS proc set {9}
OMP: pid 1088329 tid 1088329 thread 0 bound to OS proc set {57}
OMP: pid 1088347 tid 1088347 thread 0 bound to OS proc set {72}
OMP: pid 1088251 tid 1088251 thread 0 bound to OS proc set {36}
OMP: pid 1088335 tid 1088335 thread 0 bound to OS proc set {188}
OMP: pid 1088247 tid 1088247 thread 0 bound to OS proc set {135}
OMP: pid 1088286 tid 1088286 thread 0 bound to OS proc set {106}
OMP: pid 1088400 tid 1088400 thread 0 bound to OS proc set {58}
OMP: pid 1088280 tid 1088280 thread 0 bound to OS proc set {52}
OMP: pid 1088378 tid 1088378 thread 0 bound to OS proc set {189}
OMP: pid 1088290 tid 1088290 thread 0 bound to OS proc set {69}
OMP: pid 1088256 tid 1088256 thread 0 bound to OS proc set {34}
OMP: pid 1088285 tid 1088285 thread 0 bound to OS proc set {115}
OMP: pid 1088320 tid 1088320 thread 0 bound to OS proc set {35}
OMP: pid 1088266 tid 1088266 thread 0 bound to OS proc set {48}
OMP: pid 1088368 tid 1088368 thread 0 bound to OS proc set {119}
OMP: pid 1088327 tid 1088327 thread 0 bound to OS proc set {67}
OMP: pid 1088364 tid 1088364 thread 0 bound to OS proc set {191}
OMP: pid 1088325 tid 1088325 thread 0 bound to OS proc set {156}
OMP: pid 1088357 tid 1088357 thread 0 bound to OS proc set {75}
OMP: pid 1088391 tid 1088391 thread 0 bound to OS proc set {78}
OMP: pid 1088258 tid 1088258 thread 0 bound to OS proc set {147}
OMP: pid 1088248 tid 1088248 thread 0 bound to OS proc set {62}
OMP: pid 1088393 tid 1088393 thread 0 bound to OS proc set {18}
OMP: pid 1088399 tid 1088399 thread 0 bound to OS proc set {101}
OMP: pid 1088249 tid 1088249 thread 0 bound to OS proc set {121}
OMP: pid 1088226 tid 1088226 thread 0 bound to OS proc set {51}
OMP: pid 1088231 tid 1088231 thread 0 bound to OS proc set {170}
OMP: pid 1088277 tid 1088277 thread 0 bound to OS proc set {46}
OMP: pid 1088398 tid 1088398 thread 0 bound to OS proc set {91}
OMP: pid 1088334 tid 1088334 thread 0 bound to OS proc set {92}
OMP: pid 1088246 tid 1088246 thread 0 bound to OS proc set {138}
OMP: pid 1088242 tid 1088242 thread 0 bound to OS proc set {182}
OMP: pid 1088315 tid 1088315 thread 0 bound to OS proc set {104}
OMP: pid 1088306 tid 1088306 thread 0 bound to OS proc set {98}
OMP: pid 1088237 tid 1088237 thread 0 bound to OS proc set {105}
OMP: pid 1088402 tid 1088402 thread 0 bound to OS proc set {180}
OMP: pid 1088371 tid 1088371 thread 0 bound to OS proc set {173}
OMP: pid 1088312 tid 1088312 thread 0 bound to OS proc set {137}
OMP: pid 1088362 tid 1088362 thread 0 bound to OS proc set {141}
OMP: pid 1088229 tid 1088229 thread 0 bound to OS proc set {128}
OMP: pid 1088263 tid 1088263 thread 0 bound to OS proc set {43}
OMP: pid 1088259 tid 1088259 thread 0 bound to OS proc set {146}
OMP: pid 1088319 tid 1088319 thread 0 bound to OS proc set {163}
OMP: pid 1088279 tid 1088279 thread 0 bound to OS proc set {108}
OMP: pid 1088311 tid 1088311 thread 0 bound to OS proc set {84}
OMP: pid 1088261 tid 1088261 thread 0 bound to OS proc set {45}
OMP: pid 1088345 tid 1088345 thread 0 bound to OS proc set {85}
OMP: pid 1088395 tid 1088395 thread 0 bound to OS proc set {94}
OMP: pid 1088354 tid 1088354 thread 0 bound to OS proc set {107}
OMP: pid 1088299 tid 1088299 thread 0 bound to OS proc set {144}
OMP: pid 1088389 tid 1088389 thread 0 bound to OS proc set {166}
OMP: pid 1088330 tid 1088330 thread 0 bound to OS proc set {54}
OMP: pid 1088381 tid 1088381 thread 0 bound to OS proc set {155}
OMP: pid 1088394 tid 1088394 thread 0 bound to OS proc set {12}
OMP: pid 1088254 tid 1088254 thread 0 bound to OS proc set {33}
OMP: pid 1088293 tid 1088293 thread 0 bound to OS proc set {134}
OMP: pid 1088264 tid 1088264 thread 0 bound to OS proc set {10}
OMP: pid 1088274 tid 1088274 thread 0 bound to OS proc set {88}
OMP: pid 1088410 tid 1088410 thread 0 bound to OS proc set {117}
OMP: pid 1088408 tid 1088408 thread 0 bound to OS proc set {160}
OMP: pid 1088287 tid 1088287 thread 0 bound to OS proc set {37}
OMP: pid 1088288 tid 1088288 thread 0 bound to OS proc set {32}
OMP: pid 1088359 tid 1088359 thread 0 bound to OS proc set {136}
OMP: pid 1088292 tid 1088292 thread 0 bound to OS proc set {114}
OMP: pid 1088225 tid 1088225 thread 0 bound to OS proc set {130}
OMP: pid 1088369 tid 1088369 thread 0 bound to OS proc set {50}
OMP: pid 1088331 tid 1088331 thread 0 bound to OS proc set {159}
OMP: pid 1088227 tid 1088227 thread 0 bound to OS proc set {162}
OMP: pid 1088328 tid 1088328 thread 0 bound to OS proc set {49}
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 = 0.018 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.884652 on 192 procs for 10 steps with 32768000 atoms
Performance: 4.883 ns/day, 4.915 hours/ns, 11.304 timesteps/s, 370.406 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 | 0.62681 | 0.64565 | 0.66422 | 0.9 | 72.98
Neigh | 0.041287 | 0.043996 | 0.046424 | 0.4 | 4.97
Comm | 0.063086 | 0.076801 | 0.10391 | 2.9 | 8.68
Output | 0.001998 | 0.0028982 | 0.0046601 | 1.2 | 0.33
Modify | 0.056036 | 0.08207 | 0.091621 | 1.7 | 9.28
Other | | 0.03324 | | | 3.76
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 = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.0 (2025.1.0.20250317)
SIMD compiler directives: Enabled
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 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84597 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 47.1362 on 192 procs for 500 steps with 32768000 atoms
Performance: 4.582 ns/day, 5.237 hours/ns, 10.608 timesteps/s, 347.589 Matom-step/s
98.9% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 32.39 | 32.955 | 33.512 | 4.1 | 69.92
Neigh | 3.6267 | 3.7352 | 3.8969 | 2.9 | 7.92
Comm | 3.9766 | 4.6514 | 5.8048 | 15.8 | 9.87
Output | 0.023161 | 0.03206 | 0.051065 | 3.3 | 0.07
Modify | 2.878 | 4.2753 | 4.595 | 11.1 | 9.07
Other | | 1.487 | | | 3.15
Nlocal: 170667 ave 171684 max 169135 min
Histogram: 5 32 24 3 0 0 10 44 58 16
Nghost: 55896.6 ave 56661 max 55274 min
Histogram: 5 9 23 43 38 38 24 6 4 2
Neighs: 6.44217e+06 ave 6.5059e+06 max 6.38057e+06 min
Histogram: 8 35 22 20 34 9 0 10 26 28
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747092
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:48
[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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5
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/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3649/intel/LAMMPS/run/oneview_runs/multicore/icx_2/oneview_results_1758148104/tools/lprof_npsu_run_5 #
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