* [MAQAO] Info: Detected 8 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 363558 gmz12.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,192,193,194,195,19
6,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215}
[0] MPI startup(): 1 363562 gmz12.benchmarkcenter.megware.com {24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,216,217,
218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,
238,239}
[0] MPI startup(): 2 363563 gmz12.benchmarkcenter.megware.com {48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,240,241,
242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,
262,263}
[0] MPI startup(): 3 363559 gmz12.benchmarkcenter.megware.com {72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,264,265,
266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,
286,287}
[0] MPI startup(): 4 363556 gmz12.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,
305,306,307,308,309,310,311}
[0] MPI startup(): 5 363557 gmz12.benchmarkcenter.megware.com {120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,
140,141,142,143,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,
328,329,330,331,332,333,334,335}
[0] MPI startup(): 6 363560 gmz12.benchmarkcenter.megware.com {144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,
164,165,166,167,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,
352,353,354,355,356,357,358,359}
[0] MPI startup(): 7 363555 gmz12.benchmarkcenter.megware.com {168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,
188,189,190,191,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,
376,377,378,379,380,381,382,383}
OMP: pid 363558 tid 363558 thread 0 bound to OS proc set {0}
LAMMPS (22 Jul 2025)
OMP: pid 363555 tid 363555 thread 0 bound to OS proc set {168}
OMP: pid 363562 tid 363562 thread 0 bound to OS proc set {24}
OMP: pid 363556 tid 363556 thread 0 bound to OS proc set {96}
OMP: pid 363559 tid 363559 thread 0 bound to OS proc set {72}
OMP: pid 363563 tid 363563 thread 0 bound to OS proc set {48}
OMP: pid 363560 tid 363560 thread 0 bound to OS proc set {144}
OMP: pid 363557 tid 363557 thread 0 bound to OS proc set {120}
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 = 0.125 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1481 | 1482 | 1483 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 21.5277 on 8 procs for 10 steps with 32768000 atoms
Performance: 0.201 ns/day, 119.598 hours/ns, 0.465 timesteps/s, 15.221 Matom-step/s
99.7% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 18.119 | 18.151 | 18.177 | 0.4 | 84.31
Neigh | 2.9888 | 3.0039 | 3.0213 | 0.6 | 13.95
Comm | 0.091389 | 0.11497 | 0.16219 | 6.2 | 0.53
Output | 0.0055605 | 0.0058015 | 0.0059589 | 0.2 | 0.03
Modify | 0.18258 | 0.18738 | 0.19138 | 0.6 | 0.87
Other | | 0.06513 | | | 0.30
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 464164 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 0 1 1 2 0 2 0 1
Total # of neighbors = 1.2334454e+09
Ave neighs/atom = 37.641767
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1481 | 1482 | 1483 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 1534.98 on 8 procs for 500 steps with 32768000 atoms
Performance: 0.141 ns/day, 170.554 hours/ns, 0.326 timesteps/s, 10.674 Matom-step/s
99.7% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1242 | 1245.4 | 1247.1 | 4.6 | 81.14
Neigh | 267.92 | 269.32 | 270.03 | 4.2 | 17.55
Comm | 6.0268 | 8.0996 | 13.023 | 78.2 | 0.53
Output | 0.061881 | 0.063081 | 0.064359 | 0.3 | 0.00
Modify | 9.0183 | 9.2009 | 9.473 | 4.6 | 0.60
Other | | 2.868 | | | 0.19
Nlocal: 4.096e+06 ave 4.09732e+06 max 4.09524e+06 min
Histogram: 1 1 3 1 0 0 1 0 0 1
Nghost: 463820 ave 464581 max 462504 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 = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:26:05
[MAQAO] Info: 7/8 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0
To display your profiling results:
######################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
######################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_0 #
######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 64 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 364005 gmz12.benchmarkcenter.megware.com {0,1,2,192,193,194}
[0] MPI startup(): 1 364009 gmz12.benchmarkcenter.megware.com {3,4,5,195,196,197}
[0] MPI startup(): 2 364003 gmz12.benchmarkcenter.megware.com {6,7,8,198,199,200}
[0] MPI startup(): 3 364008 gmz12.benchmarkcenter.megware.com {9,10,11,201,202,203}
[0] MPI startup(): 4 364000 gmz12.benchmarkcenter.megware.com {12,13,14,204,205,206}
[0] MPI startup(): 5 364029 gmz12.benchmarkcenter.megware.com {15,16,17,207,208,209}
[0] MPI startup(): 6 363981 gmz12.benchmarkcenter.megware.com {18,19,20,210,211,212}
[0] MPI startup(): 7 363986 gmz12.benchmarkcenter.megware.com {21,22,23,213,214,215}
[0] MPI startup(): 8 363984 gmz12.benchmarkcenter.megware.com {24,25,26,216,217,218}
[0] MPI startup(): 9 364025 gmz12.benchmarkcenter.megware.com {27,28,29,219,220,221}
[0] MPI startup(): 10 364044 gmz12.benchmarkcenter.megware.com {30,31,32,222,223,224}
[0] MPI startup(): 11 364036 gmz12.benchmarkcenter.megware.com {33,34,35,225,226,227}
[0] MPI startup(): 12 363978 gmz12.benchmarkcenter.megware.com {36,37,38,228,229,230}
[0] MPI startup(): 13 364002 gmz12.benchmarkcenter.megware.com {39,40,41,231,232,233}
[0] MPI startup(): 14 363982 gmz12.benchmarkcenter.megware.com {42,43,44,234,235,236}
[0] MPI startup(): 15 364046 gmz12.benchmarkcenter.megware.com {45,46,47,237,238,239}
[0] MPI startup(): 16 363992 gmz12.benchmarkcenter.megware.com {48,49,50,240,241,242}
[0] MPI startup(): 17 364042 gmz12.benchmarkcenter.megware.com {51,52,53,243,244,245}
[0] MPI startup(): 18 363975 gmz12.benchmarkcenter.megware.com {54,55,56,246,247,248}
[0] MPI startup(): 19 363976 gmz12.benchmarkcenter.megware.com {57,58,59,249,250,251}
[0] MPI startup(): 20 364015 gmz12.benchmarkcenter.megware.com {60,61,62,252,253,254}
[0] MPI startup(): 21 363985 gmz12.benchmarkcenter.megware.com {63,64,65,255,256,257}
[0] MPI startup(): 22 364021 gmz12.benchmarkcenter.megware.com {66,67,68,258,259,260}
[0] MPI startup(): 23 363993 gmz12.benchmarkcenter.megware.com {69,70,71,261,262,263}
[0] MPI startup(): 24 364001 gmz12.benchmarkcenter.megware.com {72,73,74,264,265,266}
[0] MPI startup(): 25 364030 gmz12.benchmarkcenter.megware.com {75,76,77,267,268,269}
[0] MPI startup(): 26 363996 gmz12.benchmarkcenter.megware.com {78,79,80,270,271,272}
[0] MPI startup(): 27 364026 gmz12.benchmarkcenter.megware.com {81,82,83,273,274,275}
[0] MPI startup(): 28 363980 gmz12.benchmarkcenter.megware.com {84,85,86,276,277,278}
[0] MPI startup(): 29 364016 gmz12.benchmarkcenter.megware.com {87,88,89,279,280,281}
[0] MPI startup(): 30 364045 gmz12.benchmarkcenter.megware.com {90,91,92,282,283,284}
[0] MPI startup(): 31 363995 gmz12.benchmarkcenter.megware.com {93,94,95,285,286,287}
[0] MPI startup(): 32 363990 gmz12.benchmarkcenter.megware.com {96,97,98,288,289,290}
[0] MPI startup(): 33 363988 gmz12.benchmarkcenter.megware.com {99,100,101,291,292,293}
[0] MPI startup(): 34 364013 gmz12.benchmarkcenter.megware.com {102,103,104,294,295,296}
[0] MPI startup(): 35 363989 gmz12.benchmarkcenter.megware.com {105,106,107,297,298,299}
[0] MPI startup(): 36 364010 gmz12.benchmarkcenter.megware.com {108,109,110,300,301,302}
[0] MPI startup(): 37 364020 gmz12.benchmarkcenter.megware.com {111,112,113,303,304,305}
[0] MPI startup(): 38 363994 gmz12.benchmarkcenter.megware.com {114,115,116,306,307,308}
[0] MPI startup(): 39 363979 gmz12.benchmarkcenter.megware.com {117,118,119,309,310,311}
[0] MPI startup(): 40 363999 gmz12.benchmarkcenter.megware.com {120,121,122,312,313,314}
[0] MPI startup(): 41 364017 gmz12.benchmarkcenter.megware.com {123,124,125,315,316,317}
[0] MPI startup(): 42 364012 gmz12.benchmarkcenter.megware.com {126,127,128,318,319,320}
[0] MPI startup(): 43 364037 gmz12.benchmarkcenter.megware.com {129,130,131,321,322,323}
[0] MPI startup(): 44 364041 gmz12.benchmarkcenter.megware.com {132,133,134,324,325,326}
[0] MPI startup(): 45 364011 gmz12.benchmarkcenter.megware.com {135,136,137,327,328,329}
[0] MPI startup(): 46 363974 gmz12.benchmarkcenter.megware.com {138,139,140,330,331,332}
[0] MPI startup(): 47 363987 gmz12.benchmarkcenter.megware.com {141,142,143,333,334,335}
[0] MPI startup(): 48 364018 gmz12.benchmarkcenter.megware.com {144,145,146,336,337,338}
[0] MPI startup(): 49 364027 gmz12.benchmarkcenter.megware.com {147,148,149,339,340,341}
[0] MPI startup(): 50 363983 gmz12.benchmarkcenter.megware.com {150,151,152,342,343,344}
[0] MPI startup(): 51 363998 gmz12.benchmarkcenter.megware.com {153,154,155,345,346,347}
[0] MPI startup(): 52 363977 gmz12.benchmarkcenter.megware.com {156,157,158,348,349,350}
[0] MPI startup(): 53 363991 gmz12.benchmarkcenter.megware.com {159,160,161,351,352,353}
[0] MPI startup(): 54 364024 gmz12.benchmarkcenter.megware.com {162,163,164,354,355,356}
[0] MPI startup(): 55 364014 gmz12.benchmarkcenter.megware.com {165,166,167,357,358,359}
[0] MPI startup(): 56 364031 gmz12.benchmarkcenter.megware.com {168,169,170,360,361,362}
[0] MPI startup(): 57 364022 gmz12.benchmarkcenter.megware.com {171,172,173,363,364,365}
[0] MPI startup(): 58 364007 gmz12.benchmarkcenter.megware.com {174,175,176,366,367,368}
[0] MPI startup(): 59 364019 gmz12.benchmarkcenter.megware.com {177,178,179,369,370,371}
[0] MPI startup(): 60 363997 gmz12.benchmarkcenter.megware.com {180,181,182,372,373,374}
[0] MPI startup(): 61 364004 gmz12.benchmarkcenter.megware.com {183,184,185,375,376,377}
[0] MPI startup(): 62 364023 gmz12.benchmarkcenter.megware.com {186,187,188,378,379,380}
[0] MPI startup(): 63 364006 gmz12.benchmarkcenter.megware.com {189,190,191,381,382,383}
OMP: pid 364020 tid 364020 thread 0 bound to OS proc set {111}
OMP: pid 363982 tid 363982 thread 0 bound to OS proc set {42}
OMP: pid 364036 tid 364036 thread 0 bound to OS proc set {33}
OMP: pid 364019 tid 364019 thread 0 bound to OS proc set {177}
OMP: pid 364005 tid 364005 thread 0 bound to OS proc set {0}
OMP: pid 364003 tid 364003 thread 0 bound to OS proc set {6}
OMP: pid 364017 tid 364017 thread 0 bound to OS proc set {123}
LAMMPS (22 Jul 2025)
OMP: pid 363987 tid 363987 thread 0 bound to OS proc set {141}
OMP: pid 363980 tid 363980 thread 0 bound to OS proc set {84}
OMP: pid 363998 tid 363998 thread 0 bound to OS proc set {153}
OMP: pid 364025 tid 364025 thread 0 bound to OS proc set {27}
OMP: pid 363981 tid 363981 thread 0 bound to OS proc set {18}
OMP: pid 364029 tid 364029 thread 0 bound to OS proc set {15}
OMP: pid 364037 tid 364037 thread 0 bound to OS proc set {129}
OMP: pid 363976 tid 363976 thread 0 bound to OS proc set {57}
OMP: pid 364004 tid 364004 thread 0 bound to OS proc set {183}
OMP: pid 364030 tid 364030 thread 0 bound to OS proc set {75}
OMP: pid 364007 tid 364007 thread 0 bound to OS proc set {174}
OMP: pid 364012 tid 364012 thread 0 bound to OS proc set {126}
OMP: pid 363984 tid 363984 thread 0 bound to OS proc set {24}
OMP: pid 364046 tid 364046 thread 0 bound to OS proc set {45}
OMP: pid 363986 tid 363986 thread 0 bound to OS proc set {21}
OMP: pid 364015 tid 364015 thread 0 bound to OS proc set {60}
OMP: pid 364011 tid 364011 thread 0 bound to OS proc set {135}
OMP: pid 364024 tid 364024 thread 0 bound to OS proc set {162}
OMP: pid 363988 tid 363988 thread 0 bound to OS proc set {99}
OMP: pid 364023 tid 364023 thread 0 bound to OS proc set {186}
OMP: pid 364013 tid 364013 thread 0 bound to OS proc set {102}
OMP: pid 363996 tid 363996 thread 0 bound to OS proc set {78}
OMP: pid 363995 tid 363995 thread 0 bound to OS proc set {93}
OMP: pid 364008 tid 364008 thread 0 bound to OS proc set {9}
OMP: pid 364041 tid 364041 thread 0 bound to OS proc set {132}
OMP: pid 364045 tid 364045 thread 0 bound to OS proc set {90}
OMP: pid 364001 tid 364001 thread 0 bound to OS proc set {72}
OMP: pid 364002 tid 364002 thread 0 bound to OS proc set {39}
OMP: pid 364000 tid 364000 thread 0 bound to OS proc set {12}
OMP: pid 364016 tid 364016 thread 0 bound to OS proc set {87}
OMP: pid 363985 tid 363985 thread 0 bound to OS proc set {63}
OMP: pid 364031 tid 364031 thread 0 bound to OS proc set {168}
OMP: pid 364042 tid 364042 thread 0 bound to OS proc set {51}
OMP: pid 363974 tid 363974 thread 0 bound to OS proc set {138}
OMP: pid 363991 tid 363991 thread 0 bound to OS proc set {159}
OMP: pid 364009 tid 364009 thread 0 bound to OS proc set {3}
OMP: pid 364014 tid 364014 thread 0 bound to OS proc set {165}
OMP: pid 363977 tid 363977 thread 0 bound to OS proc set {156}
OMP: pid 363975 tid 363975 thread 0 bound to OS proc set {54}
OMP: pid 364026 tid 364026 thread 0 bound to OS proc set {81}
OMP: pid 363994 tid 363994 thread 0 bound to OS proc set {114}
OMP: pid 363989 tid 363989 thread 0 bound to OS proc set {105}
OMP: pid 364027 tid 364027 thread 0 bound to OS proc set {147}
OMP: pid 363993 tid 363993 thread 0 bound to OS proc set {69}
OMP: pid 363992 tid 363992 thread 0 bound to OS proc set {48}
OMP: pid 363983 tid 363983 thread 0 bound to OS proc set {150}
OMP: pid 364006 tid 364006 thread 0 bound to OS proc set {189}
OMP: pid 364010 tid 364010 thread 0 bound to OS proc set {108}
OMP: pid 363999 tid 363999 thread 0 bound to OS proc set {120}
OMP: pid 364021 tid 364021 thread 0 bound to OS proc set {66}
OMP: pid 363978 tid 363978 thread 0 bound to OS proc set {36}
OMP: pid 363997 tid 363997 thread 0 bound to OS proc set {180}
OMP: pid 364018 tid 364018 thread 0 bound to OS proc set {144}
OMP: pid 363990 tid 363990 thread 0 bound to OS proc set {96}
OMP: pid 363979 tid 363979 thread 0 bound to OS proc set {117}
OMP: pid 364022 tid 364022 thread 0 bound to OS proc set {171}
OMP: pid 364044 tid 364044 thread 0 bound to OS proc set {30}
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 = 0.021 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 195.5 | 198.5 | 201.5 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 3.07216 on 64 procs for 10 steps with 32768000 atoms
Performance: 1.406 ns/day, 17.068 hours/ns, 3.255 timesteps/s, 106.661 Matom-step/s
97.6% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4476 | 2.4897 | 2.526 | 1.1 | 81.04
Neigh | 0.38764 | 0.39196 | 0.39532 | 0.3 | 12.76
Comm | 0.048147 | 0.088737 | 0.1413 | 6.8 | 2.89
Output | 0.0049498 | 0.0058608 | 0.0074942 | 0.6 | 0.19
Modify | 0.040831 | 0.059499 | 0.072191 | 3.7 | 1.94
Other | | 0.03638 | | | 1.18
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 3 7 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 = 1.2334454e+09
Ave neighs/atom = 37.641767
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 195.5 | 198.5 | 201.5 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 210.888 on 64 procs for 500 steps with 32768000 atoms
Performance: 1.024 ns/day, 23.432 hours/ns, 2.371 timesteps/s, 77.690 Matom-step/s
99.6% CPU use with 64 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 166.09 | 166.88 | 167.86 | 3.1 | 79.13
Neigh | 34.5 | 35.04 | 35.46 | 3.9 | 16.62
Comm | 3.1847 | 4.4629 | 6.0117 | 35.7 | 2.12
Output | 0.016503 | 0.020586 | 0.028005 | 2.6 | 0.01
Modify | 2.5144 | 3.252 | 3.5989 | 20.5 | 1.54
Other | | 1.236 | | | 0.59
Nlocal: 512000 ave 512619 max 511463 min
Histogram: 4 5 8 6 9 18 8 2 1 3
Nghost: 120003 ave 120539 max 119385 min
Histogram: 3 1 2 9 18 8 6 9 4 4
Neighs: 1.93265e+07 ave 1.93693e+07 max 1.9293e+07 min
Histogram: 7 6 8 7 9 3 14 7 2 1
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:03:35
[MAQAO] Info: 63/64 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/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_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_1 #
######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 96 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 365487 gmz12.benchmarkcenter.megware.com {0,1,192,193}
[0] MPI startup(): 1 365495 gmz12.benchmarkcenter.megware.com {2,3,194,195}
[0] MPI startup(): 2 365441 gmz12.benchmarkcenter.megware.com {4,5,196,197}
[0] MPI startup(): 3 365450 gmz12.benchmarkcenter.megware.com {6,7,198,199}
[0] MPI startup(): 4 365507 gmz12.benchmarkcenter.megware.com {8,9,200,201}
[0] MPI startup(): 5 365440 gmz12.benchmarkcenter.megware.com {10,11,202,203}
[0] MPI startup(): 6 365503 gmz12.benchmarkcenter.megware.com {12,13,204,205}
[0] MPI startup(): 7 365493 gmz12.benchmarkcenter.megware.com {14,15,206,207}
[0] MPI startup(): 8 365504 gmz12.benchmarkcenter.megware.com {16,17,208,209}
[0] MPI startup(): 9 365467 gmz12.benchmarkcenter.megware.com {18,19,210,211}
[0] MPI startup(): 10 365513 gmz12.benchmarkcenter.megware.com {20,21,212,213}
[0] MPI startup(): 11 365511 gmz12.benchmarkcenter.megware.com {22,23,214,215}
[0] MPI startup(): 12 365515 gmz12.benchmarkcenter.megware.com {24,25,216,217}
[0] MPI startup(): 13 365490 gmz12.benchmarkcenter.megware.com {26,27,218,219}
[0] MPI startup(): 14 365452 gmz12.benchmarkcenter.megware.com {28,29,220,221}
[0] MPI startup(): 15 365464 gmz12.benchmarkcenter.megware.com {30,31,222,223}
[0] MPI startup(): 16 365457 gmz12.benchmarkcenter.megware.com {32,33,224,225}
[0] MPI startup(): 17 365453 gmz12.benchmarkcenter.megware.com {34,35,226,227}
[0] MPI startup(): 18 365508 gmz12.benchmarkcenter.megware.com {36,37,228,229}
[0] MPI startup(): 19 365494 gmz12.benchmarkcenter.megware.com {38,39,230,231}
[0] MPI startup(): 20 365460 gmz12.benchmarkcenter.megware.com {40,41,232,233}
[0] MPI startup(): 21 365484 gmz12.benchmarkcenter.megware.com {42,43,234,235}
[0] MPI startup(): 22 365477 gmz12.benchmarkcenter.megware.com {44,45,236,237}
[0] MPI startup(): 23 365475 gmz12.benchmarkcenter.megware.com {46,47,238,239}
[0] MPI startup(): 24 365445 gmz12.benchmarkcenter.megware.com {48,49,240,241}
[0] MPI startup(): 25 365444 gmz12.benchmarkcenter.megware.com {50,51,242,243}
[0] MPI startup(): 26 365518 gmz12.benchmarkcenter.megware.com {52,53,244,245}
[0] MPI startup(): 27 365449 gmz12.benchmarkcenter.megware.com {54,55,246,247}
[0] MPI startup(): 28 365514 gmz12.benchmarkcenter.megware.com {56,57,248,249}
[0] MPI startup(): 29 365478 gmz12.benchmarkcenter.megware.com {58,59,250,251}
[0] MPI startup(): 30 365485 gmz12.benchmarkcenter.megware.com {60,61,252,253}
[0] MPI startup(): 31 365447 gmz12.benchmarkcenter.megware.com {62,63,254,255}
[0] MPI startup(): 32 365438 gmz12.benchmarkcenter.megware.com {64,65,256,257}
[0] MPI startup(): 33 365433 gmz12.benchmarkcenter.megware.com {66,67,258,259}
[0] MPI startup(): 34 365443 gmz12.benchmarkcenter.megware.com {68,69,260,261}
[0] MPI startup(): 35 365455 gmz12.benchmarkcenter.megware.com {70,71,262,263}
[0] MPI startup(): 36 365520 gmz12.benchmarkcenter.megware.com {72,73,264,265}
[0] MPI startup(): 37 365524 gmz12.benchmarkcenter.megware.com {74,75,266,267}
[0] MPI startup(): 38 365474 gmz12.benchmarkcenter.megware.com {76,77,268,269}
[0] MPI startup(): 39 365473 gmz12.benchmarkcenter.megware.com {78,79,270,271}
[0] MPI startup(): 40 365454 gmz12.benchmarkcenter.megware.com {80,81,272,273}
[0] MPI startup(): 41 365436 gmz12.benchmarkcenter.megware.com {82,83,274,275}
[0] MPI startup(): 42 365466 gmz12.benchmarkcenter.megware.com {84,85,276,277}
[0] MPI startup(): 43 365480 gmz12.benchmarkcenter.megware.com {86,87,278,279}
[0] MPI startup(): 44 365521 gmz12.benchmarkcenter.megware.com {88,89,280,281}
[0] MPI startup(): 45 365435 gmz12.benchmarkcenter.megware.com {90,91,282,283}
[0] MPI startup(): 46 365486 gmz12.benchmarkcenter.megware.com {92,93,284,285}
[0] MPI startup(): 47 365522 gmz12.benchmarkcenter.megware.com {94,95,286,287}
[0] MPI startup(): 48 365517 gmz12.benchmarkcenter.megware.com {96,97,288,289}
[0] MPI startup(): 49 365492 gmz12.benchmarkcenter.megware.com {98,99,290,291}
[0] MPI startup(): 50 365489 gmz12.benchmarkcenter.megware.com {100,101,292,293}
[0] MPI startup(): 51 365471 gmz12.benchmarkcenter.megware.com {102,103,294,295}
[0] MPI startup(): 52 365527 gmz12.benchmarkcenter.megware.com {104,105,296,297}
[0] MPI startup(): 53 365505 gmz12.benchmarkcenter.megware.com {106,107,298,299}
[0] MPI startup(): 54 365432 gmz12.benchmarkcenter.megware.com {108,109,300,301}
[0] MPI startup(): 55 365510 gmz12.benchmarkcenter.megware.com {110,111,302,303}
[0] MPI startup(): 56 365512 gmz12.benchmarkcenter.megware.com {112,113,304,305}
[0] MPI startup(): 57 365463 gmz12.benchmarkcenter.megware.com {114,115,306,307}
[0] MPI startup(): 58 365525 gmz12.benchmarkcenter.megware.com {116,117,308,309}
[0] MPI startup(): 59 365465 gmz12.benchmarkcenter.megware.com {118,119,310,311}
[0] MPI startup(): 60 365437 gmz12.benchmarkcenter.megware.com {120,121,312,313}
[0] MPI startup(): 61 365479 gmz12.benchmarkcenter.megware.com {122,123,314,315}
[0] MPI startup(): 62 365501 gmz12.benchmarkcenter.megware.com {124,125,316,317}
[0] MPI startup(): 63 365502 gmz12.benchmarkcenter.megware.com {126,127,318,319}
[0] MPI startup(): 64 365459 gmz12.benchmarkcenter.megware.com {128,129,320,321}
[0] MPI startup(): 65 365497 gmz12.benchmarkcenter.megware.com {130,131,322,323}
[0] MPI startup(): 66 365470 gmz12.benchmarkcenter.megware.com {132,133,324,325}
[0] MPI startup(): 67 365483 gmz12.benchmarkcenter.megware.com {134,135,326,327}
[0] MPI startup(): 68 365458 gmz12.benchmarkcenter.megware.com {136,137,328,329}
[0] MPI startup(): 69 365456 gmz12.benchmarkcenter.megware.com {138,139,330,331}
[0] MPI startup(): 70 365491 gmz12.benchmarkcenter.megware.com {140,141,332,333}
[0] MPI startup(): 71 365519 gmz12.benchmarkcenter.megware.com {142,143,334,335}
[0] MPI startup(): 72 365516 gmz12.benchmarkcenter.megware.com {144,145,336,337}
[0] MPI startup(): 73 365442 gmz12.benchmarkcenter.megware.com {146,147,338,339}
[0] MPI startup(): 74 365439 gmz12.benchmarkcenter.megware.com {148,149,340,341}
[0] MPI startup(): 75 365472 gmz12.benchmarkcenter.megware.com {150,151,342,343}
[0] MPI startup(): 76 365481 gmz12.benchmarkcenter.megware.com {152,153,344,345}
[0] MPI startup(): 77 365448 gmz12.benchmarkcenter.megware.com {154,155,346,347}
[0] MPI startup(): 78 365469 gmz12.benchmarkcenter.megware.com {156,157,348,349}
[0] MPI startup(): 79 365461 gmz12.benchmarkcenter.megware.com {158,159,350,351}
[0] MPI startup(): 80 365498 gmz12.benchmarkcenter.megware.com {160,161,352,353}
[0] MPI startup(): 81 365526 gmz12.benchmarkcenter.megware.com {162,163,354,355}
[0] MPI startup(): 82 365528 gmz12.benchmarkcenter.megware.com {164,165,356,357}
[0] MPI startup(): 83 365431 gmz12.benchmarkcenter.megware.com {166,167,358,359}
[0] MPI startup(): 84 365462 gmz12.benchmarkcenter.megware.com {168,169,360,361}
[0] MPI startup(): 85 365468 gmz12.benchmarkcenter.megware.com {170,171,362,363}
[0] MPI startup(): 86 365451 gmz12.benchmarkcenter.megware.com {172,173,364,365}
[0] MPI startup(): 87 365482 gmz12.benchmarkcenter.megware.com {174,175,366,367}
[0] MPI startup(): 88 365499 gmz12.benchmarkcenter.megware.com {176,177,368,369}
[0] MPI startup(): 89 365488 gmz12.benchmarkcenter.megware.com {178,179,370,371}
[0] MPI startup(): 90 365506 gmz12.benchmarkcenter.megware.com {180,181,372,373}
[0] MPI startup(): 91 365500 gmz12.benchmarkcenter.megware.com {182,183,374,375}
[0] MPI startup(): 92 365476 gmz12.benchmarkcenter.megware.com {184,185,376,377}
[0] MPI startup(): 93 365523 gmz12.benchmarkcenter.megware.com {186,187,378,379}
[0] MPI startup(): 94 365434 gmz12.benchmarkcenter.megware.com {188,189,380,381}
[0] MPI startup(): 95 365446 gmz12.benchmarkcenter.megware.com {190,191,382,383}
OMP: pid 365469 tid 365469 thread 0 bound to OS proc set {156}
OMP: pid 365474 tid 365474 thread 0 bound to OS proc set {76}
OMP: pid 365455 tid 365455 thread 0 bound to OS proc set {70}
OMP: pid 365497 tid 365497 thread 0 bound to OS proc set {130}
OMP: pid 365520 tid 365520 thread 0 bound to OS proc set {72}
OMP: pid 365478 tid 365478 thread 0 bound to OS proc set {58}
OMP: pid 365433 tid 365433 thread 0 bound to OS proc set {66}
OMP: pid 365442 tid 365442 thread 0 bound to OS proc set {146}
OMP: pid 365472 tid 365472 thread 0 bound to OS proc set {150}
OMP: pid 365491 tid 365491 thread 0 bound to OS proc set {140}
OMP: pid 365513 tid 365513 thread 0 bound to OS proc set {20}
OMP: pid 365485 tid 365485 thread 0 bound to OS proc set {60}
OMP: pid 365493 tid 365493 thread 0 bound to OS proc set {14}
OMP: pid 365487 tid 365487 thread 0 bound to OS proc set {0}
OMP: pid 365449 tid 365449 thread 0 bound to OS proc set {54}
OMP: pid 365461 tid 365461 thread 0 bound to OS proc set {158}
OMP: pid 365440 tid 365440 thread 0 bound to OS proc set {10}
LAMMPS (22 Jul 2025)
OMP: pid 365488 tid 365488 thread 0 bound to OS proc set {178}
OMP: pid 365437 tid 365437 thread 0 bound to OS proc set {120}
OMP: pid 365471 tid 365471 thread 0 bound to OS proc set {102}
OMP: pid 365508 tid 365508 thread 0 bound to OS proc set {36}
OMP: pid 365495 tid 365495 thread 0 bound to OS proc set {2}
OMP: pid 365460 tid 365460 thread 0 bound to OS proc set {40}
OMP: pid 365510 tid 365510 thread 0 bound to OS proc set {110}
OMP: pid 365507 tid 365507 thread 0 bound to OS proc set {8}
OMP: pid 365483 tid 365483 thread 0 bound to OS proc set {134}
OMP: pid 365512 tid 365512 thread 0 bound to OS proc set {112}
OMP: pid 365466 tid 365466 thread 0 bound to OS proc set {84}
OMP: pid 365479 tid 365479 thread 0 bound to OS proc set {122}
OMP: pid 365511 tid 365511 thread 0 bound to OS proc set {22}
OMP: pid 365484 tid 365484 thread 0 bound to OS proc set {42}
OMP: pid 365477 tid 365477 thread 0 bound to OS proc set {44}
OMP: pid 365494 tid 365494 thread 0 bound to OS proc set {38}
OMP: pid 365516 tid 365516 thread 0 bound to OS proc set {144}
OMP: pid 365528 tid 365528 thread 0 bound to OS proc set {164}
OMP: pid 365436 tid 365436 thread 0 bound to OS proc set {82}
OMP: pid 365486 tid 365486 thread 0 bound to OS proc set {92}
OMP: pid 365522 tid 365522 thread 0 bound to OS proc set {94}
OMP: pid 365506 tid 365506 thread 0 bound to OS proc set {180}
OMP: pid 365473 tid 365473 thread 0 bound to OS proc set {78}
OMP: pid 365467 tid 365467 thread 0 bound to OS proc set {18}
OMP: pid 365501 tid 365501 thread 0 bound to OS proc set {124}
OMP: pid 365470 tid 365470 thread 0 bound to OS proc set {132}
OMP: pid 365524 tid 365524 thread 0 bound to OS proc set {74}
OMP: pid 365441 tid 365441 thread 0 bound to OS proc set {4}
OMP: pid 365435 tid 365435 thread 0 bound to OS proc set {90}
OMP: pid 365499 tid 365499 thread 0 bound to OS proc set {176}
OMP: pid 365456 tid 365456 thread 0 bound to OS proc set {138}
OMP: pid 365457 tid 365457 thread 0 bound to OS proc set {32}
OMP: pid 365489 tid 365489 thread 0 bound to OS proc set {100}
OMP: pid 365521 tid 365521 thread 0 bound to OS proc set {88}
OMP: pid 365500 tid 365500 thread 0 bound to OS proc set {182}
OMP: pid 365515 tid 365515 thread 0 bound to OS proc set {24}
OMP: pid 365445 tid 365445 thread 0 bound to OS proc set {48}
OMP: pid 365504 tid 365504 thread 0 bound to OS proc set {16}
OMP: pid 365503 tid 365503 thread 0 bound to OS proc set {12}
OMP: pid 365517 tid 365517 thread 0 bound to OS proc set {96}
OMP: pid 365450 tid 365450 thread 0 bound to OS proc set {6}
OMP: pid 365519 tid 365519 thread 0 bound to OS proc set {142}
OMP: pid 365451 tid 365451 thread 0 bound to OS proc set {172}
OMP: pid 365438 tid 365438 thread 0 bound to OS proc set {64}
OMP: pid 365443 tid 365443 thread 0 bound to OS proc set {68}
OMP: pid 365463 tid 365463 thread 0 bound to OS proc set {114}
OMP: pid 365492 tid 365492 thread 0 bound to OS proc set {98}
OMP: pid 365475 tid 365475 thread 0 bound to OS proc set {46}
OMP: pid 365480 tid 365480 thread 0 bound to OS proc set {86}
OMP: pid 365444 tid 365444 thread 0 bound to OS proc set {50}
OMP: pid 365498 tid 365498 thread 0 bound to OS proc set {160}
OMP: pid 365482 tid 365482 thread 0 bound to OS proc set {174}
OMP: pid 365431 tid 365431 thread 0 bound to OS proc set {166}
OMP: pid 365453 tid 365453 thread 0 bound to OS proc set {34}
OMP: pid 365465 tid 365465 thread 0 bound to OS proc set {118}
OMP: pid 365452 tid 365452 thread 0 bound to OS proc set {28}
OMP: pid 365432 tid 365432 thread 0 bound to OS proc set {108}
OMP: pid 365446 tid 365446 thread 0 bound to OS proc set {190}
OMP: pid 365464 tid 365464 thread 0 bound to OS proc set {30}
OMP: pid 365454 tid 365454 thread 0 bound to OS proc set {80}
OMP: pid 365525 tid 365525 thread 0 bound to OS proc set {116}
OMP: pid 365448 tid 365448 thread 0 bound to OS proc set {154}
OMP: pid 365439 tid 365439 thread 0 bound to OS proc set {148}
OMP: pid 365527 tid 365527 thread 0 bound to OS proc set {104}
OMP: pid 365514 tid 365514 thread 0 bound to OS proc set {56}
OMP: pid 365518 tid 365518 thread 0 bound to OS proc set {52}
OMP: pid 365447 tid 365447 thread 0 bound to OS proc set {62}
OMP: pid 365490 tid 365490 thread 0 bound to OS proc set {26}
OMP: pid 365458 tid 365458 thread 0 bound to OS proc set {136}
OMP: pid 365459 tid 365459 thread 0 bound to OS proc set {128}
OMP: pid 365523 tid 365523 thread 0 bound to OS proc set {186}
OMP: pid 365526 tid 365526 thread 0 bound to OS proc set {162}
OMP: pid 365505 tid 365505 thread 0 bound to OS proc set {106}
OMP: pid 365502 tid 365502 thread 0 bound to OS proc set {126}
OMP: pid 365481 tid 365481 thread 0 bound to OS proc set {152}
OMP: pid 365468 tid 365468 thread 0 bound to OS proc set {170}
OMP: pid 365476 tid 365476 thread 0 bound to OS proc set {184}
OMP: pid 365434 tid 365434 thread 0 bound to OS proc set {188}
OMP: pid 365462 tid 365462 thread 0 bound to OS proc set {168}
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 = 0.016 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 133.3 | 135.2 | 136.8 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 2.33714 on 96 procs for 10 steps with 32768000 atoms
Performance: 1.848 ns/day, 12.984 hours/ns, 4.279 timesteps/s, 140.205 Matom-step/s
95.2% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8239 | 1.8529 | 1.8984 | 1.0 | 79.28
Neigh | 0.27919 | 0.28303 | 0.28668 | 0.3 | 12.11
Comm | 0.052059 | 0.088213 | 0.12037 | 5.3 | 3.77
Output | 0.0065104 | 0.0067426 | 0.0089817 | 0.3 | 0.29
Modify | 0.037349 | 0.06201 | 0.074246 | 3.1 | 2.65
Other | | 0.0442 | | | 1.89
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 1.28089e+07 min
Histogram: 16 16 18 12 2 0 4 11 2 15
Total # of neighbors = 1.2334454e+09
Ave neighs/atom = 37.641767
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 133.3 | 135.3 | 137.2 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 150.467 on 96 procs for 500 steps with 32768000 atoms
Performance: 1.436 ns/day, 16.719 hours/ns, 3.323 timesteps/s, 108.887 Matom-step/s
99.4% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 115.65 | 116.64 | 117.4 | 3.5 | 77.52
Neigh | 24.773 | 25.098 | 25.486 | 3.7 | 16.68
Comm | 3.4069 | 4.3084 | 5.4475 | 24.7 | 2.86
Output | 0.015197 | 0.016614 | 0.019122 | 0.7 | 0.01
Modify | 2.7666 | 3.1699 | 3.439 | 7.9 | 2.11
Other | | 1.238 | | | 0.82
Nlocal: 341333 ave 342795 max 340345 min
Histogram: 13 20 22 9 0 0 3 6 15 8
Nghost: 87081.2 ave 88641 max 84849 min
Histogram: 16 14 2 0 0 0 4 19 28 13
Neighs: 1.28843e+07 ave 1.29514e+07 max 1.28329e+07 min
Histogram: 8 11 18 18 9 2 7 11 6 6
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:02:34
[MAQAO] Info: 95/96 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/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_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_2 #
######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 128 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 367358 gmz12.benchmarkcenter.megware.com {0,1,192}
[0] MPI startup(): 1 367357 gmz12.benchmarkcenter.megware.com {2,193,194}
[0] MPI startup(): 2 367361 gmz12.benchmarkcenter.megware.com {3,4,195}
[0] MPI startup(): 3 367467 gmz12.benchmarkcenter.megware.com {5,196,197}
[0] MPI startup(): 4 367424 gmz12.benchmarkcenter.megware.com {6,7,198}
[0] MPI startup(): 5 367475 gmz12.benchmarkcenter.megware.com {8,199,200}
[0] MPI startup(): 6 367484 gmz12.benchmarkcenter.megware.com {9,10,201}
[0] MPI startup(): 7 367419 gmz12.benchmarkcenter.megware.com {11,202,203}
[0] MPI startup(): 8 367415 gmz12.benchmarkcenter.megware.com {12,13,204}
[0] MPI startup(): 9 367388 gmz12.benchmarkcenter.megware.com {14,205,206}
[0] MPI startup(): 10 367466 gmz12.benchmarkcenter.megware.com {15,16,207}
[0] MPI startup(): 11 367449 gmz12.benchmarkcenter.megware.com {17,208,209}
[0] MPI startup(): 12 367462 gmz12.benchmarkcenter.megware.com {18,19,210}
[0] MPI startup(): 13 367442 gmz12.benchmarkcenter.megware.com {20,211,212}
[0] MPI startup(): 14 367396 gmz12.benchmarkcenter.megware.com {21,22,213}
[0] MPI startup(): 15 367421 gmz12.benchmarkcenter.megware.com {23,214,215}
[0] MPI startup(): 16 367384 gmz12.benchmarkcenter.megware.com {24,25,216}
[0] MPI startup(): 17 367417 gmz12.benchmarkcenter.megware.com {26,217,218}
[0] MPI startup(): 18 367438 gmz12.benchmarkcenter.megware.com {27,28,219}
[0] MPI startup(): 19 367393 gmz12.benchmarkcenter.megware.com {29,220,221}
[0] MPI startup(): 20 367479 gmz12.benchmarkcenter.megware.com {30,31,222}
[0] MPI startup(): 21 367459 gmz12.benchmarkcenter.megware.com {32,223,224}
[0] MPI startup(): 22 367383 gmz12.benchmarkcenter.megware.com {33,34,225}
[0] MPI startup(): 23 367376 gmz12.benchmarkcenter.megware.com {35,226,227}
[0] MPI startup(): 24 367379 gmz12.benchmarkcenter.megware.com {36,37,228}
[0] MPI startup(): 25 367457 gmz12.benchmarkcenter.megware.com {38,229,230}
[0] MPI startup(): 26 367372 gmz12.benchmarkcenter.megware.com {39,40,231}
[0] MPI startup(): 27 367477 gmz12.benchmarkcenter.megware.com {41,232,233}
[0] MPI startup(): 28 367416 gmz12.benchmarkcenter.megware.com {42,43,234}
[0] MPI startup(): 29 367463 gmz12.benchmarkcenter.megware.com {44,235,236}
[0] MPI startup(): 30 367373 gmz12.benchmarkcenter.megware.com {45,46,237}
[0] MPI startup(): 31 367413 gmz12.benchmarkcenter.megware.com {47,238,239}
[0] MPI startup(): 32 367409 gmz12.benchmarkcenter.megware.com {48,49,240}
[0] MPI startup(): 33 367436 gmz12.benchmarkcenter.megware.com {50,241,242}
[0] MPI startup(): 34 367385 gmz12.benchmarkcenter.megware.com {51,52,243}
[0] MPI startup(): 35 367418 gmz12.benchmarkcenter.megware.com {53,244,245}
[0] MPI startup(): 36 367451 gmz12.benchmarkcenter.megware.com {54,55,246}
[0] MPI startup(): 37 367423 gmz12.benchmarkcenter.megware.com {56,247,248}
[0] MPI startup(): 38 367367 gmz12.benchmarkcenter.megware.com {57,58,249}
[0] MPI startup(): 39 367461 gmz12.benchmarkcenter.megware.com {59,250,251}
[0] MPI startup(): 40 367377 gmz12.benchmarkcenter.megware.com {60,61,252}
[0] MPI startup(): 41 367374 gmz12.benchmarkcenter.megware.com {62,253,254}
[0] MPI startup(): 42 367386 gmz12.benchmarkcenter.megware.com {63,64,255}
[0] MPI startup(): 43 367444 gmz12.benchmarkcenter.megware.com {65,256,257}
[0] MPI startup(): 44 367482 gmz12.benchmarkcenter.megware.com {66,67,258}
[0] MPI startup(): 45 367440 gmz12.benchmarkcenter.megware.com {68,259,260}
[0] MPI startup(): 46 367399 gmz12.benchmarkcenter.megware.com {69,70,261}
[0] MPI startup(): 47 367400 gmz12.benchmarkcenter.megware.com {71,262,263}
[0] MPI startup(): 48 367408 gmz12.benchmarkcenter.megware.com {72,73,264}
[0] MPI startup(): 49 367471 gmz12.benchmarkcenter.megware.com {74,265,266}
[0] MPI startup(): 50 367470 gmz12.benchmarkcenter.megware.com {75,76,267}
[0] MPI startup(): 51 367375 gmz12.benchmarkcenter.megware.com {77,268,269}
[0] MPI startup(): 52 367387 gmz12.benchmarkcenter.megware.com {78,79,270}
[0] MPI startup(): 53 367433 gmz12.benchmarkcenter.megware.com {80,271,272}
[0] MPI startup(): 54 367441 gmz12.benchmarkcenter.megware.com {81,82,273}
[0] MPI startup(): 55 367435 gmz12.benchmarkcenter.megware.com {83,274,275}
[0] MPI startup(): 56 367429 gmz12.benchmarkcenter.megware.com {84,85,276}
[0] MPI startup(): 57 367468 gmz12.benchmarkcenter.megware.com {86,277,278}
[0] MPI startup(): 58 367391 gmz12.benchmarkcenter.megware.com {87,88,279}
[0] MPI startup(): 59 367407 gmz12.benchmarkcenter.megware.com {89,280,281}
[0] MPI startup(): 60 367378 gmz12.benchmarkcenter.megware.com {90,91,282}
[0] MPI startup(): 61 367430 gmz12.benchmarkcenter.megware.com {92,283,284}
[0] MPI startup(): 62 367390 gmz12.benchmarkcenter.megware.com {93,94,285}
[0] MPI startup(): 63 367437 gmz12.benchmarkcenter.megware.com {95,286,287}
[0] MPI startup(): 64 367453 gmz12.benchmarkcenter.megware.com {96,97,288}
[0] MPI startup(): 65 367427 gmz12.benchmarkcenter.megware.com {98,289,290}
[0] MPI startup(): 66 367359 gmz12.benchmarkcenter.megware.com {99,100,291}
[0] MPI startup(): 67 367472 gmz12.benchmarkcenter.megware.com {101,292,293}
[0] MPI startup(): 68 367360 gmz12.benchmarkcenter.megware.com {102,103,294}
[0] MPI startup(): 69 367389 gmz12.benchmarkcenter.megware.com {104,295,296}
[0] MPI startup(): 70 367464 gmz12.benchmarkcenter.megware.com {105,106,297}
[0] MPI startup(): 71 367426 gmz12.benchmarkcenter.megware.com {107,298,299}
[0] MPI startup(): 72 367368 gmz12.benchmarkcenter.megware.com {108,109,300}
[0] MPI startup(): 73 367443 gmz12.benchmarkcenter.megware.com {110,301,302}
[0] MPI startup(): 74 367380 gmz12.benchmarkcenter.megware.com {111,112,303}
[0] MPI startup(): 75 367411 gmz12.benchmarkcenter.megware.com {113,304,305}
[0] MPI startup(): 76 367395 gmz12.benchmarkcenter.megware.com {114,115,306}
[0] MPI startup(): 77 367382 gmz12.benchmarkcenter.megware.com {116,307,308}
[0] MPI startup(): 78 367447 gmz12.benchmarkcenter.megware.com {117,118,309}
[0] MPI startup(): 79 367474 gmz12.benchmarkcenter.megware.com {119,310,311}
[0] MPI startup(): 80 367428 gmz12.benchmarkcenter.megware.com {120,121,312}
[0] MPI startup(): 81 367404 gmz12.benchmarkcenter.megware.com {122,313,314}
[0] MPI startup(): 82 367446 gmz12.benchmarkcenter.megware.com {123,124,315}
[0] MPI startup(): 83 367454 gmz12.benchmarkcenter.megware.com {125,316,317}
[0] MPI startup(): 84 367431 gmz12.benchmarkcenter.megware.com {126,127,318}
[0] MPI startup(): 85 367356 gmz12.benchmarkcenter.megware.com {128,319,320}
[0] MPI startup(): 86 367450 gmz12.benchmarkcenter.megware.com {129,130,321}
[0] MPI startup(): 87 367445 gmz12.benchmarkcenter.megware.com {131,322,323}
[0] MPI startup(): 88 367405 gmz12.benchmarkcenter.megware.com {132,133,324}
[0] MPI startup(): 89 367397 gmz12.benchmarkcenter.megware.com {134,325,326}
[0] MPI startup(): 90 367398 gmz12.benchmarkcenter.megware.com {135,136,327}
[0] MPI startup(): 91 367452 gmz12.benchmarkcenter.megware.com {137,328,329}
[0] MPI startup(): 92 367394 gmz12.benchmarkcenter.megware.com {138,139,330}
[0] MPI startup(): 93 367456 gmz12.benchmarkcenter.megware.com {140,331,332}
[0] MPI startup(): 94 367425 gmz12.benchmarkcenter.megware.com {141,142,333}
[0] MPI startup(): 95 367410 gmz12.benchmarkcenter.megware.com {143,334,335}
[0] MPI startup(): 96 367369 gmz12.benchmarkcenter.megware.com {144,145,336}
[0] MPI startup(): 97 367403 gmz12.benchmarkcenter.megware.com {146,337,338}
[0] MPI startup(): 98 367406 gmz12.benchmarkcenter.megware.com {147,148,339}
[0] MPI startup(): 99 367371 gmz12.benchmarkcenter.megware.com {149,340,341}
[0] MPI startup(): 100 367381 gmz12.benchmarkcenter.megware.com {150,151,342}
[0] MPI startup(): 101 367414 gmz12.benchmarkcenter.megware.com {152,343,344}
[0] MPI startup(): 102 367465 gmz12.benchmarkcenter.megware.com {153,154,345}
[0] MPI startup(): 103 367455 gmz12.benchmarkcenter.megware.com {155,346,347}
[0] MPI startup(): 104 367480 gmz12.benchmarkcenter.megware.com {156,157,348}
[0] MPI startup(): 105 367362 gmz12.benchmarkcenter.megware.com {158,349,350}
[0] MPI startup(): 106 367458 gmz12.benchmarkcenter.megware.com {159,160,351}
[0] MPI startup(): 107 367402 gmz12.benchmarkcenter.megware.com {161,352,353}
[0] MPI startup(): 108 367364 gmz12.benchmarkcenter.megware.com {162,163,354}
[0] MPI startup(): 109 367476 gmz12.benchmarkcenter.megware.com {164,355,356}
[0] MPI startup(): 110 367366 gmz12.benchmarkcenter.megware.com {165,166,357}
[0] MPI startup(): 111 367401 gmz12.benchmarkcenter.megware.com {167,358,359}
[0] MPI startup(): 112 367448 gmz12.benchmarkcenter.megware.com {168,169,360}
[0] MPI startup(): 113 367392 gmz12.benchmarkcenter.megware.com {170,361,362}
[0] MPI startup(): 114 367432 gmz12.benchmarkcenter.megware.com {171,172,363}
[0] MPI startup(): 115 367365 gmz12.benchmarkcenter.megware.com {173,364,365}
[0] MPI startup(): 116 367422 gmz12.benchmarkcenter.megware.com {174,175,366}
[0] MPI startup(): 117 367469 gmz12.benchmarkcenter.megware.com {176,367,368}
[0] MPI startup(): 118 367481 gmz12.benchmarkcenter.megware.com {177,178,369}
[0] MPI startup(): 119 367439 gmz12.benchmarkcenter.megware.com {179,370,371}
[0] MPI startup(): 120 367434 gmz12.benchmarkcenter.megware.com {180,181,372}
[0] MPI startup(): 121 367483 gmz12.benchmarkcenter.megware.com {182,373,374}
[0] MPI startup(): 122 367485 gmz12.benchmarkcenter.megware.com {183,184,375}
[0] MPI startup(): 123 367370 gmz12.benchmarkcenter.megware.com {185,376,377}
[0] MPI startup(): 124 367363 gmz12.benchmarkcenter.megware.com {186,187,378}
[0] MPI startup(): 125 367420 gmz12.benchmarkcenter.megware.com {188,379,380}
[0] MPI startup(): 126 367460 gmz12.benchmarkcenter.megware.com {189,190,381}
[0] MPI startup(): 127 367412 gmz12.benchmarkcenter.megware.com {191,382,383}
OMP: pid 367370 tid 367370 thread 0 bound to OS proc set {376}
OMP: pid 367468 tid 367468 thread 0 bound to OS proc set {277}
OMP: pid 367429 tid 367429 thread 0 bound to OS proc set {84}
OMP: pid 367434 tid 367434 thread 0 bound to OS proc set {180}
OMP: pid 367356 tid 367356 thread 0 bound to OS proc set {319}
OMP: pid 367391 tid 367391 thread 0 bound to OS proc set {87}
OMP: pid 367470 tid 367470 thread 0 bound to OS proc set {75}
OMP: pid 367362 tid 367362 thread 0 bound to OS proc set {349}
OMP: pid 367455 tid 367455 thread 0 bound to OS proc set {346}
OMP: pid 367402 tid 367402 thread 0 bound to OS proc set {352}
OMP: pid 367396 tid 367396 thread 0 bound to OS proc set {21}
OMP: pid 367479 tid 367479 thread 0 bound to OS proc set {30}
OMP: pid 367467 tid 367467 thread 0 bound to OS proc set {196}
OMP: pid 367482 tid 367482 thread 0 bound to OS proc set {66}
OMP: pid 367475 tid 367475 thread 0 bound to OS proc set {199}
OMP: pid 367380 tid 367380 thread 0 bound to OS proc set {111}
OMP: pid 367449 tid 367449 thread 0 bound to OS proc set {208}
OMP: pid 367465 tid 367465 thread 0 bound to OS proc set {153}
OMP: pid 367382 tid 367382 thread 0 bound to OS proc set {307}
OMP: pid 367379 tid 367379 thread 0 bound to OS proc set {36}
OMP: pid 367446 tid 367446 thread 0 bound to OS proc set {123}
OMP: pid 367393 tid 367393 thread 0 bound to OS proc set {220}
OMP: pid 367462 tid 367462 thread 0 bound to OS proc set {18}
OMP: pid 367458 tid 367458 thread 0 bound to OS proc set {159}
OMP: pid 367466 tid 367466 thread 0 bound to OS proc set {15}
OMP: pid 367428 tid 367428 thread 0 bound to OS proc set {120}
OMP: pid 367453 tid 367453 thread 0 bound to OS proc set {96}
OMP: pid 367359 tid 367359 thread 0 bound to OS proc set {99}
OMP: pid 367415 tid 367415 thread 0 bound to OS proc set {12}
OMP: pid 367368 tid 367368 thread 0 bound to OS proc set {108}
OMP: pid 367443 tid 367443 thread 0 bound to OS proc set {301}
OMP: pid 367410 tid 367410 thread 0 bound to OS proc set {334}
OMP: pid 367463 tid 367463 thread 0 bound to OS proc set {235}
OMP: pid 367435 tid 367435 thread 0 bound to OS proc set {274}
OMP: pid 367440 tid 367440 thread 0 bound to OS proc set {259}
OMP: pid 367454 tid 367454 thread 0 bound to OS proc set {316}
OMP: pid 367361 tid 367361 thread 0 bound to OS proc set {3}
OMP: pid 367436 tid 367436 thread 0 bound to OS proc set {241}
OMP: pid 367433 tid 367433 thread 0 bound to OS proc set {271}
OMP: pid 367405 tid 367405 thread 0 bound to OS proc set {132}
OMP: pid 367480 tid 367480 thread 0 bound to OS proc set {156}
OMP: pid 367369 tid 367369 thread 0 bound to OS proc set {144}
OMP: pid 367388 tid 367388 thread 0 bound to OS proc set {205}
OMP: pid 367484 tid 367484 thread 0 bound to OS proc set {9}
OMP: pid 367472 tid 367472 thread 0 bound to OS proc set {292}
OMP: pid 367406 tid 367406 thread 0 bound to OS proc set {147}
OMP: pid 367459 tid 367459 thread 0 bound to OS proc set {223}
OMP: pid 367441 tid 367441 thread 0 bound to OS proc set {81}
OMP: pid 367401 tid 367401 thread 0 bound to OS proc set {358}
OMP: pid 367419 tid 367419 thread 0 bound to OS proc set {202}
OMP: pid 367438 tid 367438 thread 0 bound to OS proc set {27}
OMP: pid 367409 tid 367409 thread 0 bound to OS proc set {48}
OMP: pid 367421 tid 367421 thread 0 bound to OS proc set {214}
OMP: pid 367372 tid 367372 thread 0 bound to OS proc set {39}
OMP: pid 367408 tid 367408 thread 0 bound to OS proc set {72}
OMP: pid 367431 tid 367431 thread 0 bound to OS proc set {126}
OMP: pid 367366 tid 367366 thread 0 bound to OS proc set {165}
OMP: pid 367403 tid 367403 thread 0 bound to OS proc set {337}
OMP: pid 367471 tid 367471 thread 0 bound to OS proc set {265}
OMP: pid 367399 tid 367399 thread 0 bound to OS proc set {69}
OMP: pid 367416 tid 367416 thread 0 bound to OS proc set {42}
OMP: pid 367383 tid 367383 thread 0 bound to OS proc set {33}
OMP: pid 367414 tid 367414 thread 0 bound to OS proc set {343}
OMP: pid 367426 tid 367426 thread 0 bound to OS proc set {298}
OMP: pid 367456 tid 367456 thread 0 bound to OS proc set {331}
OMP: pid 367392 tid 367392 thread 0 bound to OS proc set {361}
OMP: pid 367357 tid 367357 thread 0 bound to OS proc set {193}
OMP: pid 367384 tid 367384 thread 0 bound to OS proc set {24}
OMP: pid 367427 tid 367427 thread 0 bound to OS proc set {289}
OMP: pid 367390 tid 367390 thread 0 bound to OS proc set {93}
OMP: pid 367483 tid 367483 thread 0 bound to OS proc set {373}
OMP: pid 367437 tid 367437 thread 0 bound to OS proc set {286}
OMP: pid 367460 tid 367460 thread 0 bound to OS proc set {189}
OMP: pid 367371 tid 367371 thread 0 bound to OS proc set {340}
OMP: pid 367474 tid 367474 thread 0 bound to OS proc set {310}
OMP: pid 367451 tid 367451 thread 0 bound to OS proc set {54}
OMP: pid 367397 tid 367397 thread 0 bound to OS proc set {325}
OMP: pid 367407 tid 367407 thread 0 bound to OS proc set {280}
OMP: pid 367430 tid 367430 thread 0 bound to OS proc set {283}
OMP: pid 367464 tid 367464 thread 0 bound to OS proc set {105}
OMP: pid 367364 tid 367364 thread 0 bound to OS proc set {162}
OMP: pid 367448 tid 367448 thread 0 bound to OS proc set {168}
OMP: pid 367417 tid 367417 thread 0 bound to OS proc set {217}
OMP: pid 367413 tid 367413 thread 0 bound to OS proc set {238}
OMP: pid 367387 tid 367387 thread 0 bound to OS proc set {78}
OMP: pid 367450 tid 367450 thread 0 bound to OS proc set {129}
OMP: pid 367376 tid 367376 thread 0 bound to OS proc set {226}
OMP: pid 367374 tid 367374 thread 0 bound to OS proc set {253}
OMP: pid 367425 tid 367425 thread 0 bound to OS proc set {141}
OMP: pid 367389 tid 367389 thread 0 bound to OS proc set {295}
OMP: pid 367373 tid 367373 thread 0 bound to OS proc set {45}
OMP: pid 367445 tid 367445 thread 0 bound to OS proc set {322}
OMP: pid 367386 tid 367386 thread 0 bound to OS proc set {63}
OMP: pid 367476 tid 367476 thread 0 bound to OS proc set {355}
OMP: pid 367358 tid 367358 thread 0 bound to OS proc set {0}
OMP: pid 367418 tid 367418 thread 0 bound to OS proc set {244}
OMP: pid 367400 tid 367400 thread 0 bound to OS proc set {262}
OMP: pid 367375 tid 367375 thread 0 bound to OS proc set {268}
OMP: pid 367367 tid 367367 thread 0 bound to OS proc set {57}
LAMMPS (22 Jul 2025)
OMP: pid 367377 tid 367377 thread 0 bound to OS proc set {60}
OMP: pid 367477 tid 367477 thread 0 bound to OS proc set {232}
OMP: pid 367420 tid 367420 thread 0 bound to OS proc set {379}
OMP: pid 367457 tid 367457 thread 0 bound to OS proc set {229}
OMP: pid 367442 tid 367442 thread 0 bound to OS proc set {211}
OMP: pid 367412 tid 367412 thread 0 bound to OS proc set {382}
OMP: pid 367424 tid 367424 thread 0 bound to OS proc set {6}
OMP: pid 367404 tid 367404 thread 0 bound to OS proc set {313}
OMP: pid 367411 tid 367411 thread 0 bound to OS proc set {304}
OMP: pid 367385 tid 367385 thread 0 bound to OS proc set {51}
OMP: pid 367378 tid 367378 thread 0 bound to OS proc set {90}
OMP: pid 367423 tid 367423 thread 0 bound to OS proc set {247}
OMP: pid 367444 tid 367444 thread 0 bound to OS proc set {256}
OMP: pid 367363 tid 367363 thread 0 bound to OS proc set {186}
OMP: pid 367381 tid 367381 thread 0 bound to OS proc set {150}
OMP: pid 367394 tid 367394 thread 0 bound to OS proc set {138}
OMP: pid 367485 tid 367485 thread 0 bound to OS proc set {183}
OMP: pid 367398 tid 367398 thread 0 bound to OS proc set {135}
OMP: pid 367461 tid 367461 thread 0 bound to OS proc set {250}
OMP: pid 367360 tid 367360 thread 0 bound to OS proc set {102}
OMP: pid 367481 tid 367481 thread 0 bound to OS proc set {177}
OMP: pid 367447 tid 367447 thread 0 bound to OS proc set {117}
OMP: pid 367469 tid 367469 thread 0 bound to OS proc set {367}
OMP: pid 367439 tid 367439 thread 0 bound to OS proc set {370}
OMP: pid 367452 tid 367452 thread 0 bound to OS proc set {328}
OMP: pid 367432 tid 367432 thread 0 bound to OS proc set {171}
OMP: pid 367395 tid 367395 thread 0 bound to OS proc set {114}
OMP: pid 367365 tid 367365 thread 0 bound to OS proc set {364}
OMP: pid 367422 tid 367422 thread 0 bound to OS proc set {174}
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 = 0.015 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 101.6 | 103.5 | 105.2 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 1.96343 on 128 procs for 10 steps with 32768000 atoms
Performance: 2.200 ns/day, 10.908 hours/ns, 5.093 timesteps/s, 166.892 Matom-step/s
95.3% CPU use with 128 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4863 | 1.5171 | 1.5511 | 1.1 | 77.27
Neigh | 0.22608 | 0.23129 | 0.24076 | 0.5 | 11.78
Comm | 0.07412 | 0.10138 | 0.1389 | 4.7 | 5.16
Output | 0.0071966 | 0.0077366 | 0.010075 | 0.5 | 0.39
Modify | 0.035541 | 0.064026 | 0.08549 | 3.8 | 3.26
Other | | 0.04191 | | | 2.13
Nlocal: 256000 ave 256158 max 255841 min
Histogram: 2 9 8 22 19 30 17 12 5 4
Nghost: 73251 ave 73410 max 73093 min
Histogram: 4 5 12 17 30 19 22 8 9 2
Neighs: 9.63629e+06 ave 9.65078e+06 max 9.62236e+06 min
Histogram: 8 15 15 24 4 6 17 19 15 5
Total # of neighbors = 1.2334454e+09
Ave neighs/atom = 37.641767
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 101.7 | 103.5 | 105.2 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 127.632 on 128 procs for 500 steps with 32768000 atoms
Performance: 1.692 ns/day, 14.181 hours/ns, 3.918 timesteps/s, 128.369 Matom-step/s
99.3% CPU use with 128 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 96.75 | 97.747 | 98.949 | 4.9 | 76.59
Neigh | 20.2 | 20.747 | 21.451 | 5.6 | 16.26
Comm | 2.9973 | 4.6347 | 6.4876 | 34.3 | 3.63
Output | 0.016643 | 0.022152 | 0.030028 | 2.6 | 0.02
Modify | 1.8941 | 3.007 | 3.7949 | 27.1 | 2.36
Other | | 1.475 | | | 1.16
Nlocal: 256000 ave 256401 max 255566 min
Histogram: 6 4 13 17 19 22 19 13 11 4
Nghost: 73246.2 ave 73680 max 72845 min
Histogram: 4 10 14 18 25 17 18 12 4 6
Neighs: 9.66325e+06 ave 9.688e+06 max 9.63778e+06 min
Histogram: 6 6 10 14 29 19 14 17 11 2
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:02:10
[MAQAO] Info: 63/128 lprof instances finished
[MAQAO] Info: 127/128 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/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_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_3 #
######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 160 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 369880 gmz12.benchmarkcenter.megware.com {0,192}
[0] MPI startup(): 1 369894 gmz12.benchmarkcenter.megware.com {1,193}
[0] MPI startup(): 2 369876 gmz12.benchmarkcenter.megware.com {2,194}
[0] MPI startup(): 3 369738 gmz12.benchmarkcenter.megware.com {3,195}
[0] MPI startup(): 4 369877 gmz12.benchmarkcenter.megware.com {4,196}
[0] MPI startup(): 5 369737 gmz12.benchmarkcenter.megware.com {5,197}
[0] MPI startup(): 6 369742 gmz12.benchmarkcenter.megware.com {6,198}
[0] MPI startup(): 7 369838 gmz12.benchmarkcenter.megware.com {7,199}
[0] MPI startup(): 8 369775 gmz12.benchmarkcenter.megware.com {8,200}
[0] MPI startup(): 9 369863 gmz12.benchmarkcenter.megware.com {9,201}
[0] MPI startup(): 10 369847 gmz12.benchmarkcenter.megware.com {10,202}
[0] MPI startup(): 11 369767 gmz12.benchmarkcenter.megware.com {11,203}
[0] MPI startup(): 12 369754 gmz12.benchmarkcenter.megware.com {12,204}
[0] MPI startup(): 13 369764 gmz12.benchmarkcenter.megware.com {13,205}
[0] MPI startup(): 14 369762 gmz12.benchmarkcenter.megware.com {14,206}
[0] MPI startup(): 15 369891 gmz12.benchmarkcenter.megware.com {15,207}
[0] MPI startup(): 16 369836 gmz12.benchmarkcenter.megware.com {16,208}
[0] MPI startup(): 17 369821 gmz12.benchmarkcenter.megware.com {17,209}
[0] MPI startup(): 18 369858 gmz12.benchmarkcenter.megware.com {18,210}
[0] MPI startup(): 19 369844 gmz12.benchmarkcenter.megware.com {19,211}
[0] MPI startup(): 20 369866 gmz12.benchmarkcenter.megware.com {24,216}
[0] MPI startup(): 21 369770 gmz12.benchmarkcenter.megware.com {25,217}
[0] MPI startup(): 22 369829 gmz12.benchmarkcenter.megware.com {26,218}
[0] MPI startup(): 23 369833 gmz12.benchmarkcenter.megware.com {27,219}
[0] MPI startup(): 24 369748 gmz12.benchmarkcenter.megware.com {28,220}
[0] MPI startup(): 25 369752 gmz12.benchmarkcenter.megware.com {29,221}
[0] MPI startup(): 26 369855 gmz12.benchmarkcenter.megware.com {30,222}
[0] MPI startup(): 27 369897 gmz12.benchmarkcenter.megware.com {31,223}
[0] MPI startup(): 28 369763 gmz12.benchmarkcenter.megware.com {32,224}
[0] MPI startup(): 29 369822 gmz12.benchmarkcenter.megware.com {33,225}
[0] MPI startup(): 30 369896 gmz12.benchmarkcenter.megware.com {34,226}
[0] MPI startup(): 31 369818 gmz12.benchmarkcenter.megware.com {35,227}
[0] MPI startup(): 32 369749 gmz12.benchmarkcenter.megware.com {36,228}
[0] MPI startup(): 33 369861 gmz12.benchmarkcenter.megware.com {37,229}
[0] MPI startup(): 34 369857 gmz12.benchmarkcenter.megware.com {38,230}
[0] MPI startup(): 35 369746 gmz12.benchmarkcenter.megware.com {39,231}
[0] MPI startup(): 36 369862 gmz12.benchmarkcenter.megware.com {40,232}
[0] MPI startup(): 37 369817 gmz12.benchmarkcenter.megware.com {41,233}
[0] MPI startup(): 38 369839 gmz12.benchmarkcenter.megware.com {42,234}
[0] MPI startup(): 39 369820 gmz12.benchmarkcenter.megware.com {43,235}
[0] MPI startup(): 40 369815 gmz12.benchmarkcenter.megware.com {48,240}
[0] MPI startup(): 41 369852 gmz12.benchmarkcenter.megware.com {49,241}
[0] MPI startup(): 42 369898 gmz12.benchmarkcenter.megware.com {50,242}
[0] MPI startup(): 43 369819 gmz12.benchmarkcenter.megware.com {51,243}
[0] MPI startup(): 44 369870 gmz12.benchmarkcenter.megware.com {52,244}
[0] MPI startup(): 45 369873 gmz12.benchmarkcenter.megware.com {53,245}
[0] MPI startup(): 46 369765 gmz12.benchmarkcenter.megware.com {54,246}
[0] MPI startup(): 47 369747 gmz12.benchmarkcenter.megware.com {55,247}
[0] MPI startup(): 48 369780 gmz12.benchmarkcenter.megware.com {56,248}
[0] MPI startup(): 49 369874 gmz12.benchmarkcenter.megware.com {57,249}
[0] MPI startup(): 50 369872 gmz12.benchmarkcenter.megware.com {58,250}
[0] MPI startup(): 51 369835 gmz12.benchmarkcenter.megware.com {59,251}
[0] MPI startup(): 52 369805 gmz12.benchmarkcenter.megware.com {60,252}
[0] MPI startup(): 53 369781 gmz12.benchmarkcenter.megware.com {61,253}
[0] MPI startup(): 54 369878 gmz12.benchmarkcenter.megware.com {62,254}
[0] MPI startup(): 55 369868 gmz12.benchmarkcenter.megware.com {63,255}
[0] MPI startup(): 56 369792 gmz12.benchmarkcenter.megware.com {64,256}
[0] MPI startup(): 57 369755 gmz12.benchmarkcenter.megware.com {65,257}
[0] MPI startup(): 58 369849 gmz12.benchmarkcenter.megware.com {66,258}
[0] MPI startup(): 59 369850 gmz12.benchmarkcenter.megware.com {67,259}
[0] MPI startup(): 60 369856 gmz12.benchmarkcenter.megware.com {72,264}
[0] MPI startup(): 61 369739 gmz12.benchmarkcenter.megware.com {73,265}
[0] MPI startup(): 62 369802 gmz12.benchmarkcenter.megware.com {74,266}
[0] MPI startup(): 63 369837 gmz12.benchmarkcenter.megware.com {75,267}
[0] MPI startup(): 64 369740 gmz12.benchmarkcenter.megware.com {76,268}
[0] MPI startup(): 65 369778 gmz12.benchmarkcenter.megware.com {77,269}
[0] MPI startup(): 66 369773 gmz12.benchmarkcenter.megware.com {78,270}
[0] MPI startup(): 67 369879 gmz12.benchmarkcenter.megware.com {79,271}
[0] MPI startup(): 68 369774 gmz12.benchmarkcenter.megware.com {80,272}
[0] MPI startup(): 69 369827 gmz12.benchmarkcenter.megware.com {81,273}
[0] MPI startup(): 70 369743 gmz12.benchmarkcenter.megware.com {82,274}
[0] MPI startup(): 71 369875 gmz12.benchmarkcenter.megware.com {83,275}
[0] MPI startup(): 72 369825 gmz12.benchmarkcenter.megware.com {84,276}
[0] MPI startup(): 73 369830 gmz12.benchmarkcenter.megware.com {85,277}
[0] MPI startup(): 74 369797 gmz12.benchmarkcenter.megware.com {86,278}
[0] MPI startup(): 75 369865 gmz12.benchmarkcenter.megware.com {87,279}
[0] MPI startup(): 76 369768 gmz12.benchmarkcenter.megware.com {88,280}
[0] MPI startup(): 77 369848 gmz12.benchmarkcenter.megware.com {89,281}
[0] MPI startup(): 78 369843 gmz12.benchmarkcenter.megware.com {90,282}
[0] MPI startup(): 79 369744 gmz12.benchmarkcenter.megware.com {91,283}
[0] MPI startup(): 80 369823 gmz12.benchmarkcenter.megware.com {96,288}
[0] MPI startup(): 81 369777 gmz12.benchmarkcenter.megware.com {97,289}
[0] MPI startup(): 82 369816 gmz12.benchmarkcenter.megware.com {98,290}
[0] MPI startup(): 83 369895 gmz12.benchmarkcenter.megware.com {99,291}
[0] MPI startup(): 84 369867 gmz12.benchmarkcenter.megware.com {100,292}
[0] MPI startup(): 85 369776 gmz12.benchmarkcenter.megware.com {101,293}
[0] MPI startup(): 86 369864 gmz12.benchmarkcenter.megware.com {102,294}
[0] MPI startup(): 87 369796 gmz12.benchmarkcenter.megware.com {103,295}
[0] MPI startup(): 88 369769 gmz12.benchmarkcenter.megware.com {104,296}
[0] MPI startup(): 89 369798 gmz12.benchmarkcenter.megware.com {105,297}
[0] MPI startup(): 90 369871 gmz12.benchmarkcenter.megware.com {106,298}
[0] MPI startup(): 91 369741 gmz12.benchmarkcenter.megware.com {107,299}
[0] MPI startup(): 92 369745 gmz12.benchmarkcenter.megware.com {108,300}
[0] MPI startup(): 93 369869 gmz12.benchmarkcenter.megware.com {109,301}
[0] MPI startup(): 94 369824 gmz12.benchmarkcenter.megware.com {110,302}
[0] MPI startup(): 95 369799 gmz12.benchmarkcenter.megware.com {111,303}
[0] MPI startup(): 96 369790 gmz12.benchmarkcenter.megware.com {112,304}
[0] MPI startup(): 97 369854 gmz12.benchmarkcenter.megware.com {113,305}
[0] MPI startup(): 98 369834 gmz12.benchmarkcenter.megware.com {114,306}
[0] MPI startup(): 99 369860 gmz12.benchmarkcenter.megware.com {115,307}
[0] MPI startup(): 100 369851 gmz12.benchmarkcenter.megware.com {120,312}
[0] MPI startup(): 101 369889 gmz12.benchmarkcenter.megware.com {121,313}
[0] MPI startup(): 102 369795 gmz12.benchmarkcenter.megware.com {122,314}
[0] MPI startup(): 103 369826 gmz12.benchmarkcenter.megware.com {123,315}
[0] MPI startup(): 104 369814 gmz12.benchmarkcenter.megware.com {124,316}
[0] MPI startup(): 105 369832 gmz12.benchmarkcenter.megware.com {125,317}
[0] MPI startup(): 106 369766 gmz12.benchmarkcenter.megware.com {126,318}
[0] MPI startup(): 107 369892 gmz12.benchmarkcenter.megware.com {127,319}
[0] MPI startup(): 108 369813 gmz12.benchmarkcenter.megware.com {128,320}
[0] MPI startup(): 109 369750 gmz12.benchmarkcenter.megware.com {129,321}
[0] MPI startup(): 110 369890 gmz12.benchmarkcenter.megware.com {130,322}
[0] MPI startup(): 111 369859 gmz12.benchmarkcenter.megware.com {131,323}
[0] MPI startup(): 112 369794 gmz12.benchmarkcenter.megware.com {132,324}
[0] MPI startup(): 113 369846 gmz12.benchmarkcenter.megware.com {133,325}
[0] MPI startup(): 114 369772 gmz12.benchmarkcenter.megware.com {134,326}
[0] MPI startup(): 115 369840 gmz12.benchmarkcenter.megware.com {135,327}
[0] MPI startup(): 116 369751 gmz12.benchmarkcenter.megware.com {136,328}
[0] MPI startup(): 117 369831 gmz12.benchmarkcenter.megware.com {137,329}
[0] MPI startup(): 118 369771 gmz12.benchmarkcenter.megware.com {138,330}
[0] MPI startup(): 119 369828 gmz12.benchmarkcenter.megware.com {139,331}
[0] MPI startup(): 120 369760 gmz12.benchmarkcenter.megware.com {144,336}
[0] MPI startup(): 121 369845 gmz12.benchmarkcenter.megware.com {145,337}
[0] MPI startup(): 122 369756 gmz12.benchmarkcenter.megware.com {146,338}
[0] MPI startup(): 123 369853 gmz12.benchmarkcenter.megware.com {147,339}
[0] MPI startup(): 124 369841 gmz12.benchmarkcenter.megware.com {148,340}
[0] MPI startup(): 125 369753 gmz12.benchmarkcenter.megware.com {149,341}
[0] MPI startup(): 126 369810 gmz12.benchmarkcenter.megware.com {150,342}
[0] MPI startup(): 127 369803 gmz12.benchmarkcenter.megware.com {151,343}
[0] MPI startup(): 128 369785 gmz12.benchmarkcenter.megware.com {152,344}
[0] MPI startup(): 129 369788 gmz12.benchmarkcenter.megware.com {153,345}
[0] MPI startup(): 130 369793 gmz12.benchmarkcenter.megware.com {154,346}
[0] MPI startup(): 131 369786 gmz12.benchmarkcenter.megware.com {155,347}
[0] MPI startup(): 132 369791 gmz12.benchmarkcenter.megware.com {156,348}
[0] MPI startup(): 133 369812 gmz12.benchmarkcenter.megware.com {157,349}
[0] MPI startup(): 134 369761 gmz12.benchmarkcenter.megware.com {158,350}
[0] MPI startup(): 135 369888 gmz12.benchmarkcenter.megware.com {159,351}
[0] MPI startup(): 136 369759 gmz12.benchmarkcenter.megware.com {160,352}
[0] MPI startup(): 137 369784 gmz12.benchmarkcenter.megware.com {161,353}
[0] MPI startup(): 138 369804 gmz12.benchmarkcenter.megware.com {162,354}
[0] MPI startup(): 139 369757 gmz12.benchmarkcenter.megware.com {163,355}
[0] MPI startup(): 140 369782 gmz12.benchmarkcenter.megware.com {168,360}
[0] MPI startup(): 141 369800 gmz12.benchmarkcenter.megware.com {169,361}
[0] MPI startup(): 142 369884 gmz12.benchmarkcenter.megware.com {170,362}
[0] MPI startup(): 143 369801 gmz12.benchmarkcenter.megware.com {171,363}
[0] MPI startup(): 144 369779 gmz12.benchmarkcenter.megware.com {172,364}
[0] MPI startup(): 145 369808 gmz12.benchmarkcenter.megware.com {173,365}
[0] MPI startup(): 146 369789 gmz12.benchmarkcenter.megware.com {174,366}
[0] MPI startup(): 147 369881 gmz12.benchmarkcenter.megware.com {175,367}
[0] MPI startup(): 148 369842 gmz12.benchmarkcenter.megware.com {176,368}
[0] MPI startup(): 149 369885 gmz12.benchmarkcenter.megware.com {177,369}
[0] MPI startup(): 150 369811 gmz12.benchmarkcenter.megware.com {178,370}
[0] MPI startup(): 151 369883 gmz12.benchmarkcenter.megware.com {179,371}
[0] MPI startup(): 152 369783 gmz12.benchmarkcenter.megware.com {180,372}
[0] MPI startup(): 153 369809 gmz12.benchmarkcenter.megware.com {181,373}
[0] MPI startup(): 154 369787 gmz12.benchmarkcenter.megware.com {182,374}
[0] MPI startup(): 155 369886 gmz12.benchmarkcenter.megware.com {183,375}
[0] MPI startup(): 156 369807 gmz12.benchmarkcenter.megware.com {184,376}
[0] MPI startup(): 157 369806 gmz12.benchmarkcenter.megware.com {185,377}
[0] MPI startup(): 158 369758 gmz12.benchmarkcenter.megware.com {186,378}
[0] MPI startup(): 159 369887 gmz12.benchmarkcenter.megware.com {187,379}
OMP: pid 369765 tid 369765 thread 0 bound to OS proc set {54}
OMP: pid 369760 tid 369760 thread 0 bound to OS proc set {144}
OMP: pid 369830 tid 369830 thread 0 bound to OS proc set {85}
OMP: pid 369828 tid 369828 thread 0 bound to OS proc set {139}
OMP: pid 369869 tid 369869 thread 0 bound to OS proc set {109}
OMP: pid 369761 tid 369761 thread 0 bound to OS proc set {158}
OMP: pid 369793 tid 369793 thread 0 bound to OS proc set {154}
OMP: pid 369754 tid 369754 thread 0 bound to OS proc set {12}
OMP: pid 369834 tid 369834 thread 0 bound to OS proc set {114}
OMP: pid 369748 tid 369748 thread 0 bound to OS proc set {28}
OMP: pid 369787 tid 369787 thread 0 bound to OS proc set {182}
OMP: pid 369785 tid 369785 thread 0 bound to OS proc set {152}
OMP: pid 369829 tid 369829 thread 0 bound to OS proc set {26}
OMP: pid 369744 tid 369744 thread 0 bound to OS proc set {91}
OMP: pid 369746 tid 369746 thread 0 bound to OS proc set {39}
OMP: pid 369823 tid 369823 thread 0 bound to OS proc set {96}
OMP: pid 369790 tid 369790 thread 0 bound to OS proc set {112}
OMP: pid 369876 tid 369876 thread 0 bound to OS proc set {2}
OMP: pid 369742 tid 369742 thread 0 bound to OS proc set {6}
OMP: pid 369846 tid 369846 thread 0 bound to OS proc set {133}
OMP: pid 369842 tid 369842 thread 0 bound to OS proc set {176}
OMP: pid 369737 tid 369737 thread 0 bound to OS proc set {5}
OMP: pid 369837 tid 369837 thread 0 bound to OS proc set {75}
OMP: pid 369756 tid 369756 thread 0 bound to OS proc set {146}
OMP: pid 369822 tid 369822 thread 0 bound to OS proc set {33}
OMP: pid 369855 tid 369855 thread 0 bound to OS proc set {30}
OMP: pid 369879 tid 369879 thread 0 bound to OS proc set {79}
OMP: pid 369861 tid 369861 thread 0 bound to OS proc set {37}
OMP: pid 369812 tid 369812 thread 0 bound to OS proc set {157}
OMP: pid 369826 tid 369826 thread 0 bound to OS proc set {123}
OMP: pid 369891 tid 369891 thread 0 bound to OS proc set {15}
OMP: pid 369752 tid 369752 thread 0 bound to OS proc set {29}
OMP: pid 369801 tid 369801 thread 0 bound to OS proc set {171}
OMP: pid 369835 tid 369835 thread 0 bound to OS proc set {59}
OMP: pid 369880 tid 369880 thread 0 bound to OS proc set {0}
OMP: pid 369852 tid 369852 thread 0 bound to OS proc set {49}
OMP: pid 369850 tid 369850 thread 0 bound to OS proc set {67}
OMP: pid 369784 tid 369784 thread 0 bound to OS proc set {161}
LAMMPS (22 Jul 2025)
OMP: pid 369881 tid 369881 thread 0 bound to OS proc set {175}
OMP: pid 369831 tid 369831 thread 0 bound to OS proc set {137}
OMP: pid 369863 tid 369863 thread 0 bound to OS proc set {9}
OMP: pid 369762 tid 369762 thread 0 bound to OS proc set {14}
OMP: pid 369763 tid 369763 thread 0 bound to OS proc set {32}
OMP: pid 369759 tid 369759 thread 0 bound to OS proc set {160}
OMP: pid 369804 tid 369804 thread 0 bound to OS proc set {162}
OMP: pid 369858 tid 369858 thread 0 bound to OS proc set {18}
OMP: pid 369792 tid 369792 thread 0 bound to OS proc set {64}
OMP: pid 369895 tid 369895 thread 0 bound to OS proc set {99}
OMP: pid 369771 tid 369771 thread 0 bound to OS proc set {138}
OMP: pid 369841 tid 369841 thread 0 bound to OS proc set {148}
OMP: pid 369764 tid 369764 thread 0 bound to OS proc set {13}
OMP: pid 369767 tid 369767 thread 0 bound to OS proc set {11}
OMP: pid 369743 tid 369743 thread 0 bound to OS proc set {82}
OMP: pid 369875 tid 369875 thread 0 bound to OS proc set {83}
OMP: pid 369892 tid 369892 thread 0 bound to OS proc set {127}
OMP: pid 369773 tid 369773 thread 0 bound to OS proc set {78}
OMP: pid 369777 tid 369777 thread 0 bound to OS proc set {97}
OMP: pid 369788 tid 369788 thread 0 bound to OS proc set {153}
OMP: pid 369877 tid 369877 thread 0 bound to OS proc set {4}
OMP: pid 369741 tid 369741 thread 0 bound to OS proc set {107}
OMP: pid 369775 tid 369775 thread 0 bound to OS proc set {8}
OMP: pid 369791 tid 369791 thread 0 bound to OS proc set {156}
OMP: pid 369894 tid 369894 thread 0 bound to OS proc set {1}
OMP: pid 369779 tid 369779 thread 0 bound to OS proc set {172}
OMP: pid 369898 tid 369898 thread 0 bound to OS proc set {50}
OMP: pid 369806 tid 369806 thread 0 bound to OS proc set {185}
OMP: pid 369872 tid 369872 thread 0 bound to OS proc set {58}
OMP: pid 369825 tid 369825 thread 0 bound to OS proc set {84}
OMP: pid 369757 tid 369757 thread 0 bound to OS proc set {163}
OMP: pid 369883 tid 369883 thread 0 bound to OS proc set {179}
OMP: pid 369797 tid 369797 thread 0 bound to OS proc set {86}
OMP: pid 369800 tid 369800 thread 0 bound to OS proc set {169}
OMP: pid 369886 tid 369886 thread 0 bound to OS proc set {183}
OMP: pid 369838 tid 369838 thread 0 bound to OS proc set {7}
OMP: pid 369865 tid 369865 thread 0 bound to OS proc set {87}
OMP: pid 369795 tid 369795 thread 0 bound to OS proc set {122}
OMP: pid 369896 tid 369896 thread 0 bound to OS proc set {34}
OMP: pid 369832 tid 369832 thread 0 bound to OS proc set {125}
OMP: pid 369739 tid 369739 thread 0 bound to OS proc set {73}
OMP: pid 369814 tid 369814 thread 0 bound to OS proc set {124}
OMP: pid 369811 tid 369811 thread 0 bound to OS proc set {178}
OMP: pid 369809 tid 369809 thread 0 bound to OS proc set {181}
OMP: pid 369749 tid 369749 thread 0 bound to OS proc set {36}
OMP: pid 369778 tid 369778 thread 0 bound to OS proc set {77}
OMP: pid 369833 tid 369833 thread 0 bound to OS proc set {27}
OMP: pid 369766 tid 369766 thread 0 bound to OS proc set {126}
OMP: pid 369802 tid 369802 thread 0 bound to OS proc set {74}
OMP: pid 369774 tid 369774 thread 0 bound to OS proc set {80}
OMP: pid 369755 tid 369755 thread 0 bound to OS proc set {65}
OMP: pid 369840 tid 369840 thread 0 bound to OS proc set {135}
OMP: pid 369808 tid 369808 thread 0 bound to OS proc set {173}
OMP: pid 369772 tid 369772 thread 0 bound to OS proc set {134}
OMP: pid 369799 tid 369799 thread 0 bound to OS proc set {111}
OMP: pid 369897 tid 369897 thread 0 bound to OS proc set {31}
OMP: pid 369786 tid 369786 thread 0 bound to OS proc set {155}
OMP: pid 369807 tid 369807 thread 0 bound to OS proc set {184}
OMP: pid 369857 tid 369857 thread 0 bound to OS proc set {38}
OMP: pid 369870 tid 369870 thread 0 bound to OS proc set {52}
OMP: pid 369874 tid 369874 thread 0 bound to OS proc set {57}
OMP: pid 369848 tid 369848 thread 0 bound to OS proc set {89}
OMP: pid 369783 tid 369783 thread 0 bound to OS proc set {180}
OMP: pid 369798 tid 369798 thread 0 bound to OS proc set {105}
OMP: pid 369847 tid 369847 thread 0 bound to OS proc set {10}
OMP: pid 369887 tid 369887 thread 0 bound to OS proc set {187}
OMP: pid 369770 tid 369770 thread 0 bound to OS proc set {25}
OMP: pid 369796 tid 369796 thread 0 bound to OS proc set {103}
OMP: pid 369738 tid 369738 thread 0 bound to OS proc set {3}
OMP: pid 369824 tid 369824 thread 0 bound to OS proc set {110}
OMP: pid 369868 tid 369868 thread 0 bound to OS proc set {63}
OMP: pid 369780 tid 369780 thread 0 bound to OS proc set {56}
OMP: pid 369860 tid 369860 thread 0 bound to OS proc set {115}
OMP: pid 369803 tid 369803 thread 0 bound to OS proc set {151}
OMP: pid 369751 tid 369751 thread 0 bound to OS proc set {136}
OMP: pid 369789 tid 369789 thread 0 bound to OS proc set {174}
OMP: pid 369813 tid 369813 thread 0 bound to OS proc set {128}
OMP: pid 369815 tid 369815 thread 0 bound to OS proc set {48}
OMP: pid 369827 tid 369827 thread 0 bound to OS proc set {81}
OMP: pid 369740 tid 369740 thread 0 bound to OS proc set {76}
OMP: pid 369753 tid 369753 thread 0 bound to OS proc set {149}
OMP: pid 369818 tid 369818 thread 0 bound to OS proc set {35}
OMP: pid 369890 tid 369890 thread 0 bound to OS proc set {130}
OMP: pid 369758 tid 369758 thread 0 bound to OS proc set {186}
OMP: pid 369821 tid 369821 thread 0 bound to OS proc set {17}
OMP: pid 369769 tid 369769 thread 0 bound to OS proc set {104}
OMP: pid 369816 tid 369816 thread 0 bound to OS proc set {98}
OMP: pid 369750 tid 369750 thread 0 bound to OS proc set {129}
OMP: pid 369839 tid 369839 thread 0 bound to OS proc set {42}
OMP: pid 369871 tid 369871 thread 0 bound to OS proc set {106}
OMP: pid 369889 tid 369889 thread 0 bound to OS proc set {121}
OMP: pid 369859 tid 369859 thread 0 bound to OS proc set {131}
OMP: pid 369843 tid 369843 thread 0 bound to OS proc set {90}
OMP: pid 369878 tid 369878 thread 0 bound to OS proc set {62}
OMP: pid 369885 tid 369885 thread 0 bound to OS proc set {177}
OMP: pid 369836 tid 369836 thread 0 bound to OS proc set {16}
OMP: pid 369768 tid 369768 thread 0 bound to OS proc set {88}
OMP: pid 369845 tid 369845 thread 0 bound to OS proc set {145}
OMP: pid 369817 tid 369817 thread 0 bound to OS proc set {41}
OMP: pid 369820 tid 369820 thread 0 bound to OS proc set {43}
OMP: pid 369864 tid 369864 thread 0 bound to OS proc set {102}
OMP: pid 369873 tid 369873 thread 0 bound to OS proc set {53}
OMP: pid 369888 tid 369888 thread 0 bound to OS proc set {159}
OMP: pid 369866 tid 369866 thread 0 bound to OS proc set {24}
OMP: pid 369805 tid 369805 thread 0 bound to OS proc set {60}
OMP: pid 369781 tid 369781 thread 0 bound to OS proc set {61}
OMP: pid 369776 tid 369776 thread 0 bound to OS proc set {101}
OMP: pid 369844 tid 369844 thread 0 bound to OS proc set {19}
OMP: pid 369819 tid 369819 thread 0 bound to OS proc set {51}
OMP: pid 369794 tid 369794 thread 0 bound to OS proc set {132}
OMP: pid 369745 tid 369745 thread 0 bound to OS proc set {108}
OMP: pid 369851 tid 369851 thread 0 bound to OS proc set {120}
OMP: pid 369853 tid 369853 thread 0 bound to OS proc set {147}
OMP: pid 369810 tid 369810 thread 0 bound to OS proc set {150}
OMP: pid 369747 tid 369747 thread 0 bound to OS proc set {55}
OMP: pid 369862 tid 369862 thread 0 bound to OS proc set {40}
OMP: pid 369867 tid 369867 thread 0 bound to OS proc set {100}
OMP: pid 369856 tid 369856 thread 0 bound to OS proc set {72}
OMP: pid 369854 tid 369854 thread 0 bound to OS proc set {113}
OMP: pid 369782 tid 369782 thread 0 bound to OS proc set {168}
OMP: pid 369884 tid 369884 thread 0 bound to OS proc set {170}
OMP: pid 369849 tid 369849 thread 0 bound to OS proc set {66}
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 = 0.016 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 82.52 | 83.62 | 84.8 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 1.74959 on 160 procs for 10 steps with 32768000 atoms
Performance: 2.469 ns/day, 9.720 hours/ns, 5.716 timesteps/s, 187.289 Matom-step/s
93.9% CPU use with 160 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3035 | 1.3261 | 1.3517 | 0.9 | 75.80
Neigh | 0.18938 | 0.19651 | 0.20111 | 0.6 | 11.23
Comm | 0.069892 | 0.10779 | 0.15699 | 5.7 | 6.16
Output | 0.008246 | 0.0087413 | 0.011474 | 0.8 | 0.50
Modify | 0.030522 | 0.065692 | 0.080029 | 5.5 | 3.75
Other | | 0.04474 | | | 2.56
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 7.73346e+06 max 7.6857e+06 min
Histogram: 17 13 8 18 29 26 12 7 22 8
Total # of neighbors = 1.2334454e+09
Ave neighs/atom = 37.641767
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 82.6 | 83.7 | 85.08 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 110.115 on 160 procs for 500 steps with 32768000 atoms
Performance: 1.962 ns/day, 12.235 hours/ns, 4.541 timesteps/s, 148.790 Matom-step/s
99.3% CPU use with 160 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 81.889 | 83.094 | 84.663 | 5.8 | 75.46
Neigh | 16.852 | 17.585 | 17.975 | 6.9 | 15.97
Comm | 2.8227 | 4.9046 | 8.1206 | 55.1 | 4.45
Output | 0.01669 | 0.021658 | 0.03637 | 4.7 | 0.02
Modify | 1.4526 | 3.1088 | 3.9144 | 41.8 | 2.82
Other | | 1.401 | | | 1.27
Nlocal: 204800 ave 205151 max 204386 min
Histogram: 4 6 15 20 21 27 29 19 10 9
Nghost: 63894.8 ave 64309 max 63541 min
Histogram: 9 10 19 29 26 22 20 16 5 4
Neighs: 7.7306e+06 ave 7.7607e+06 max 7.69515e+06 min
Histogram: 4 3 9 26 29 26 26 17 13 7
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:53
[MAQAO] Info: 159/160 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/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_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_4 #
######################################################################################################################################################################################################################
* [MAQAO] Info: Detected 192 Lprof instances in gmz12.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 372449 gmz12.benchmarkcenter.megware.com {0,192}
[0] MPI startup(): 1 372410 gmz12.benchmarkcenter.megware.com {1,193}
[0] MPI startup(): 2 372443 gmz12.benchmarkcenter.megware.com {2,194}
[0] MPI startup(): 3 372383 gmz12.benchmarkcenter.megware.com {3,195}
[0] MPI startup(): 4 372416 gmz12.benchmarkcenter.megware.com {4,196}
[0] MPI startup(): 5 372537 gmz12.benchmarkcenter.megware.com {5,197}
[0] MPI startup(): 6 372417 gmz12.benchmarkcenter.megware.com {6,198}
[0] MPI startup(): 7 372510 gmz12.benchmarkcenter.megware.com {7,199}
[0] MPI startup(): 8 372525 gmz12.benchmarkcenter.megware.com {8,200}
[0] MPI startup(): 9 372466 gmz12.benchmarkcenter.megware.com {9,201}
[0] MPI startup(): 10 372450 gmz12.benchmarkcenter.megware.com {10,202}
[0] MPI startup(): 11 372391 gmz12.benchmarkcenter.megware.com {11,203}
[0] MPI startup(): 12 372502 gmz12.benchmarkcenter.megware.com {12,204}
[0] MPI startup(): 13 372539 gmz12.benchmarkcenter.megware.com {13,205}
[0] MPI startup(): 14 372462 gmz12.benchmarkcenter.megware.com {14,206}
[0] MPI startup(): 15 372482 gmz12.benchmarkcenter.megware.com {15,207}
[0] MPI startup(): 16 372494 gmz12.benchmarkcenter.megware.com {16,208}
[0] MPI startup(): 17 372481 gmz12.benchmarkcenter.megware.com {17,209}
[0] MPI startup(): 18 372445 gmz12.benchmarkcenter.megware.com {18,210}
[0] MPI startup(): 19 372478 gmz12.benchmarkcenter.megware.com {19,211}
[0] MPI startup(): 20 372534 gmz12.benchmarkcenter.megware.com {20,212}
[0] MPI startup(): 21 372512 gmz12.benchmarkcenter.megware.com {21,213}
[0] MPI startup(): 22 372387 gmz12.benchmarkcenter.megware.com {22,214}
[0] MPI startup(): 23 372427 gmz12.benchmarkcenter.megware.com {23,215}
[0] MPI startup(): 24 372535 gmz12.benchmarkcenter.megware.com {24,216}
[0] MPI startup(): 25 372373 gmz12.benchmarkcenter.megware.com {25,217}
[0] MPI startup(): 26 372511 gmz12.benchmarkcenter.megware.com {26,218}
[0] MPI startup(): 27 372543 gmz12.benchmarkcenter.megware.com {27,219}
[0] MPI startup(): 28 372419 gmz12.benchmarkcenter.megware.com {28,220}
[0] MPI startup(): 29 372372 gmz12.benchmarkcenter.megware.com {29,221}
[0] MPI startup(): 30 372421 gmz12.benchmarkcenter.megware.com {30,222}
[0] MPI startup(): 31 372358 gmz12.benchmarkcenter.megware.com {31,223}
[0] MPI startup(): 32 372452 gmz12.benchmarkcenter.megware.com {32,224}
[0] MPI startup(): 33 372447 gmz12.benchmarkcenter.megware.com {33,225}
[0] MPI startup(): 34 372385 gmz12.benchmarkcenter.megware.com {34,226}
[0] MPI startup(): 35 372382 gmz12.benchmarkcenter.megware.com {35,227}
[0] MPI startup(): 36 372477 gmz12.benchmarkcenter.megware.com {36,228}
[0] MPI startup(): 37 372422 gmz12.benchmarkcenter.megware.com {37,229}
[0] MPI startup(): 38 372418 gmz12.benchmarkcenter.megware.com {38,230}
[0] MPI startup(): 39 372496 gmz12.benchmarkcenter.megware.com {39,231}
[0] MPI startup(): 40 372386 gmz12.benchmarkcenter.megware.com {40,232}
[0] MPI startup(): 41 372467 gmz12.benchmarkcenter.megware.com {41,233}
[0] MPI startup(): 42 372440 gmz12.benchmarkcenter.megware.com {42,234}
[0] MPI startup(): 43 372465 gmz12.benchmarkcenter.megware.com {43,235}
[0] MPI startup(): 44 372369 gmz12.benchmarkcenter.megware.com {44,236}
[0] MPI startup(): 45 372389 gmz12.benchmarkcenter.megware.com {45,237}
[0] MPI startup(): 46 372476 gmz12.benchmarkcenter.megware.com {46,238}
[0] MPI startup(): 47 372381 gmz12.benchmarkcenter.megware.com {47,239}
[0] MPI startup(): 48 372528 gmz12.benchmarkcenter.megware.com {48,240}
[0] MPI startup(): 49 372388 gmz12.benchmarkcenter.megware.com {49,241}
[0] MPI startup(): 50 372479 gmz12.benchmarkcenter.megware.com {50,242}
[0] MPI startup(): 51 372415 gmz12.benchmarkcenter.megware.com {51,243}
[0] MPI startup(): 52 372521 gmz12.benchmarkcenter.megware.com {52,244}
[0] MPI startup(): 53 372533 gmz12.benchmarkcenter.megware.com {53,245}
[0] MPI startup(): 54 372393 gmz12.benchmarkcenter.megware.com {54,246}
[0] MPI startup(): 55 372475 gmz12.benchmarkcenter.megware.com {55,247}
[0] MPI startup(): 56 372516 gmz12.benchmarkcenter.megware.com {56,248}
[0] MPI startup(): 57 372414 gmz12.benchmarkcenter.megware.com {57,249}
[0] MPI startup(): 58 372532 gmz12.benchmarkcenter.megware.com {58,250}
[0] MPI startup(): 59 372453 gmz12.benchmarkcenter.megware.com {59,251}
[0] MPI startup(): 60 372540 gmz12.benchmarkcenter.megware.com {60,252}
[0] MPI startup(): 61 372390 gmz12.benchmarkcenter.megware.com {61,253}
[0] MPI startup(): 62 372495 gmz12.benchmarkcenter.megware.com {62,254}
[0] MPI startup(): 63 372351 gmz12.benchmarkcenter.megware.com {63,255}
[0] MPI startup(): 64 372515 gmz12.benchmarkcenter.megware.com {64,256}
[0] MPI startup(): 65 372354 gmz12.benchmarkcenter.megware.com {65,257}
[0] MPI startup(): 66 372407 gmz12.benchmarkcenter.megware.com {66,258}
[0] MPI startup(): 67 372522 gmz12.benchmarkcenter.megware.com {67,259}
[0] MPI startup(): 68 372523 gmz12.benchmarkcenter.megware.com {68,260}
[0] MPI startup(): 69 372513 gmz12.benchmarkcenter.megware.com {69,261}
[0] MPI startup(): 70 372519 gmz12.benchmarkcenter.megware.com {70,262}
[0] MPI startup(): 71 372413 gmz12.benchmarkcenter.megware.com {71,263}
[0] MPI startup(): 72 372508 gmz12.benchmarkcenter.megware.com {72,264}
[0] MPI startup(): 73 372473 gmz12.benchmarkcenter.megware.com {73,265}
[0] MPI startup(): 74 372504 gmz12.benchmarkcenter.megware.com {74,266}
[0] MPI startup(): 75 372377 gmz12.benchmarkcenter.megware.com {75,267}
[0] MPI startup(): 76 372442 gmz12.benchmarkcenter.megware.com {76,268}
[0] MPI startup(): 77 372474 gmz12.benchmarkcenter.megware.com {77,269}
[0] MPI startup(): 78 372379 gmz12.benchmarkcenter.megware.com {78,270}
[0] MPI startup(): 79 372524 gmz12.benchmarkcenter.megware.com {79,271}
[0] MPI startup(): 80 372356 gmz12.benchmarkcenter.megware.com {80,272}
[0] MPI startup(): 81 372541 gmz12.benchmarkcenter.megware.com {81,273}
[0] MPI startup(): 82 372497 gmz12.benchmarkcenter.megware.com {82,274}
[0] MPI startup(): 83 372520 gmz12.benchmarkcenter.megware.com {83,275}
[0] MPI startup(): 84 372529 gmz12.benchmarkcenter.megware.com {84,276}
[0] MPI startup(): 85 372366 gmz12.benchmarkcenter.megware.com {85,277}
[0] MPI startup(): 86 372353 gmz12.benchmarkcenter.megware.com {86,278}
[0] MPI startup(): 87 372375 gmz12.benchmarkcenter.megware.com {87,279}
[0] MPI startup(): 88 372501 gmz12.benchmarkcenter.megware.com {88,280}
[0] MPI startup(): 89 372530 gmz12.benchmarkcenter.megware.com {89,281}
[0] MPI startup(): 90 372517 gmz12.benchmarkcenter.megware.com {90,282}
[0] MPI startup(): 91 372411 gmz12.benchmarkcenter.megware.com {91,283}
[0] MPI startup(): 92 372448 gmz12.benchmarkcenter.megware.com {92,284}
[0] MPI startup(): 93 372444 gmz12.benchmarkcenter.megware.com {93,285}
[0] MPI startup(): 94 372378 gmz12.benchmarkcenter.megware.com {94,286}
[0] MPI startup(): 95 372531 gmz12.benchmarkcenter.megware.com {95,287}
[0] MPI startup(): 96 372399 gmz12.benchmarkcenter.megware.com {96,288}
[0] MPI startup(): 97 372435 gmz12.benchmarkcenter.megware.com {97,289}
[0] MPI startup(): 98 372408 gmz12.benchmarkcenter.megware.com {98,290}
[0] MPI startup(): 99 372507 gmz12.benchmarkcenter.megware.com {99,291}
[0] MPI startup(): 100 372425 gmz12.benchmarkcenter.megware.com {100,292}
[0] MPI startup(): 101 372370 gmz12.benchmarkcenter.megware.com {101,293}
[0] MPI startup(): 102 372544 gmz12.benchmarkcenter.megware.com {102,294}
[0] MPI startup(): 103 372480 gmz12.benchmarkcenter.megware.com {103,295}
[0] MPI startup(): 104 372376 gmz12.benchmarkcenter.megware.com {104,296}
[0] MPI startup(): 105 372392 gmz12.benchmarkcenter.megware.com {105,297}
[0] MPI startup(): 106 372412 gmz12.benchmarkcenter.megware.com {106,298}
[0] MPI startup(): 107 372433 gmz12.benchmarkcenter.megware.com {107,299}
[0] MPI startup(): 108 372371 gmz12.benchmarkcenter.megware.com {108,300}
[0] MPI startup(): 109 372374 gmz12.benchmarkcenter.megware.com {109,301}
[0] MPI startup(): 110 372526 gmz12.benchmarkcenter.megware.com {110,302}
[0] MPI startup(): 111 372471 gmz12.benchmarkcenter.megware.com {111,303}
[0] MPI startup(): 112 372441 gmz12.benchmarkcenter.megware.com {112,304}
[0] MPI startup(): 113 372446 gmz12.benchmarkcenter.megware.com {113,305}
[0] MPI startup(): 114 372472 gmz12.benchmarkcenter.megware.com {114,306}
[0] MPI startup(): 115 372409 gmz12.benchmarkcenter.megware.com {115,307}
[0] MPI startup(): 116 372420 gmz12.benchmarkcenter.megware.com {116,308}
[0] MPI startup(): 117 372464 gmz12.benchmarkcenter.megware.com {117,309}
[0] MPI startup(): 118 372527 gmz12.benchmarkcenter.megware.com {118,310}
[0] MPI startup(): 119 372380 gmz12.benchmarkcenter.megware.com {119,311}
[0] MPI startup(): 120 372384 gmz12.benchmarkcenter.megware.com {120,312}
[0] MPI startup(): 121 372509 gmz12.benchmarkcenter.megware.com {121,313}
[0] MPI startup(): 122 372518 gmz12.benchmarkcenter.megware.com {122,314}
[0] MPI startup(): 123 372428 gmz12.benchmarkcenter.megware.com {123,315}
[0] MPI startup(): 124 372451 gmz12.benchmarkcenter.megware.com {124,316}
[0] MPI startup(): 125 372538 gmz12.benchmarkcenter.megware.com {125,317}
[0] MPI startup(): 126 372463 gmz12.benchmarkcenter.megware.com {126,318}
[0] MPI startup(): 127 372430 gmz12.benchmarkcenter.megware.com {127,319}
[0] MPI startup(): 128 372491 gmz12.benchmarkcenter.megware.com {128,320}
[0] MPI startup(): 129 372456 gmz12.benchmarkcenter.megware.com {129,321}
[0] MPI startup(): 130 372406 gmz12.benchmarkcenter.megware.com {130,322}
[0] MPI startup(): 131 372404 gmz12.benchmarkcenter.megware.com {131,323}
[0] MPI startup(): 132 372360 gmz12.benchmarkcenter.megware.com {132,324}
[0] MPI startup(): 133 372395 gmz12.benchmarkcenter.megware.com {133,325}
[0] MPI startup(): 134 372355 gmz12.benchmarkcenter.megware.com {134,326}
[0] MPI startup(): 135 372459 gmz12.benchmarkcenter.megware.com {135,327}
[0] MPI startup(): 136 372469 gmz12.benchmarkcenter.megware.com {136,328}
[0] MPI startup(): 137 372503 gmz12.benchmarkcenter.megware.com {137,329}
[0] MPI startup(): 138 372423 gmz12.benchmarkcenter.megware.com {138,330}
[0] MPI startup(): 139 372454 gmz12.benchmarkcenter.megware.com {139,331}
[0] MPI startup(): 140 372468 gmz12.benchmarkcenter.megware.com {140,332}
[0] MPI startup(): 141 372432 gmz12.benchmarkcenter.megware.com {141,333}
[0] MPI startup(): 142 372492 gmz12.benchmarkcenter.megware.com {142,334}
[0] MPI startup(): 143 372490 gmz12.benchmarkcenter.megware.com {143,335}
[0] MPI startup(): 144 372396 gmz12.benchmarkcenter.megware.com {144,336}
[0] MPI startup(): 145 372437 gmz12.benchmarkcenter.megware.com {145,337}
[0] MPI startup(): 146 372498 gmz12.benchmarkcenter.megware.com {146,338}
[0] MPI startup(): 147 372499 gmz12.benchmarkcenter.megware.com {147,339}
[0] MPI startup(): 148 372457 gmz12.benchmarkcenter.megware.com {148,340}
[0] MPI startup(): 149 372458 gmz12.benchmarkcenter.megware.com {149,341}
[0] MPI startup(): 150 372436 gmz12.benchmarkcenter.megware.com {150,342}
[0] MPI startup(): 151 372434 gmz12.benchmarkcenter.megware.com {151,343}
[0] MPI startup(): 152 372488 gmz12.benchmarkcenter.megware.com {152,344}
[0] MPI startup(): 153 372352 gmz12.benchmarkcenter.megware.com {153,345}
[0] MPI startup(): 154 372485 gmz12.benchmarkcenter.megware.com {154,346}
[0] MPI startup(): 155 372493 gmz12.benchmarkcenter.megware.com {155,347}
[0] MPI startup(): 156 372438 gmz12.benchmarkcenter.megware.com {156,348}
[0] MPI startup(): 157 372367 gmz12.benchmarkcenter.megware.com {157,349}
[0] MPI startup(): 158 372394 gmz12.benchmarkcenter.megware.com {158,350}
[0] MPI startup(): 159 372455 gmz12.benchmarkcenter.megware.com {159,351}
[0] MPI startup(): 160 372365 gmz12.benchmarkcenter.megware.com {160,352}
[0] MPI startup(): 161 372484 gmz12.benchmarkcenter.megware.com {161,353}
[0] MPI startup(): 162 372514 gmz12.benchmarkcenter.megware.com {162,354}
[0] MPI startup(): 163 372364 gmz12.benchmarkcenter.megware.com {163,355}
[0] MPI startup(): 164 372398 gmz12.benchmarkcenter.megware.com {164,356}
[0] MPI startup(): 165 372487 gmz12.benchmarkcenter.megware.com {165,357}
[0] MPI startup(): 166 372403 gmz12.benchmarkcenter.megware.com {166,358}
[0] MPI startup(): 167 372397 gmz12.benchmarkcenter.megware.com {167,359}
[0] MPI startup(): 168 372401 gmz12.benchmarkcenter.megware.com {168,360}
[0] MPI startup(): 169 372431 gmz12.benchmarkcenter.megware.com {169,361}
[0] MPI startup(): 170 372368 gmz12.benchmarkcenter.megware.com {170,362}
[0] MPI startup(): 171 372405 gmz12.benchmarkcenter.megware.com {171,363}
[0] MPI startup(): 172 372500 gmz12.benchmarkcenter.megware.com {172,364}
[0] MPI startup(): 173 372400 gmz12.benchmarkcenter.megware.com {173,365}
[0] MPI startup(): 174 372361 gmz12.benchmarkcenter.megware.com {174,366}
[0] MPI startup(): 175 372359 gmz12.benchmarkcenter.megware.com {175,367}
[0] MPI startup(): 176 372505 gmz12.benchmarkcenter.megware.com {176,368}
[0] MPI startup(): 177 372470 gmz12.benchmarkcenter.megware.com {177,369}
[0] MPI startup(): 178 372429 gmz12.benchmarkcenter.megware.com {178,370}
[0] MPI startup(): 179 372542 gmz12.benchmarkcenter.megware.com {179,371}
[0] MPI startup(): 180 372483 gmz12.benchmarkcenter.megware.com {180,372}
[0] MPI startup(): 181 372424 gmz12.benchmarkcenter.megware.com {181,373}
[0] MPI startup(): 182 372439 gmz12.benchmarkcenter.megware.com {182,374}
[0] MPI startup(): 183 372363 gmz12.benchmarkcenter.megware.com {183,375}
[0] MPI startup(): 184 372357 gmz12.benchmarkcenter.megware.com {184,376}
[0] MPI startup(): 185 372426 gmz12.benchmarkcenter.megware.com {185,377}
[0] MPI startup(): 186 372460 gmz12.benchmarkcenter.megware.com {186,378}
[0] MPI startup(): 187 372362 gmz12.benchmarkcenter.megware.com {187,379}
[0] MPI startup(): 188 372489 gmz12.benchmarkcenter.megware.com {188,380}
[0] MPI startup(): 189 372461 gmz12.benchmarkcenter.megware.com {189,381}
[0] MPI startup(): 190 372402 gmz12.benchmarkcenter.megware.com {190,382}
[0] MPI startup(): 191 372486 gmz12.benchmarkcenter.megware.com {191,383}
OMP: pid 372389 tid 372389 thread 0 bound to OS proc set {45}
OMP: pid 372529 tid 372529 thread 0 bound to OS proc set {84}
OMP: pid 372381 tid 372381 thread 0 bound to OS proc set {47}
OMP: pid 372357 tid 372357 thread 0 bound to OS proc set {184}
OMP: pid 372513 tid 372513 thread 0 bound to OS proc set {69}
OMP: pid 372397 tid 372397 thread 0 bound to OS proc set {167}
OMP: pid 372495 tid 372495 thread 0 bound to OS proc set {62}
OMP: pid 372540 tid 372540 thread 0 bound to OS proc set {60}
OMP: pid 372510 tid 372510 thread 0 bound to OS proc set {7}
OMP: pid 372374 tid 372374 thread 0 bound to OS proc set {109}
OMP: pid 372475 tid 372475 thread 0 bound to OS proc set {55}
OMP: pid 372448 tid 372448 thread 0 bound to OS proc set {92}
OMP: pid 372413 tid 372413 thread 0 bound to OS proc set {71}
OMP: pid 372433 tid 372433 thread 0 bound to OS proc set {107}
OMP: pid 372521 tid 372521 thread 0 bound to OS proc set {52}
OMP: pid 372476 tid 372476 thread 0 bound to OS proc set {46}
OMP: pid 372450 tid 372450 thread 0 bound to OS proc set {10}
OMP: pid 372541 tid 372541 thread 0 bound to OS proc set {81}
OMP: pid 372409 tid 372409 thread 0 bound to OS proc set {115}
OMP: pid 372417 tid 372417 thread 0 bound to OS proc set {6}
OMP: pid 372498 tid 372498 thread 0 bound to OS proc set {146}
OMP: pid 372482 tid 372482 thread 0 bound to OS proc set {15}
OMP: pid 372463 tid 372463 thread 0 bound to OS proc set {126}
OMP: pid 372528 tid 372528 thread 0 bound to OS proc set {48}
OMP: pid 372393 tid 372393 thread 0 bound to OS proc set {54}
OMP: pid 372431 tid 372431 thread 0 bound to OS proc set {169}
OMP: pid 372470 tid 372470 thread 0 bound to OS proc set {177}
OMP: pid 372479 tid 372479 thread 0 bound to OS proc set {50}
OMP: pid 372372 tid 372372 thread 0 bound to OS proc set {29}
OMP: pid 372539 tid 372539 thread 0 bound to OS proc set {13}
OMP: pid 372473 tid 372473 thread 0 bound to OS proc set {73}
OMP: pid 372533 tid 372533 thread 0 bound to OS proc set {53}
OMP: pid 372477 tid 372477 thread 0 bound to OS proc set {36}
OMP: pid 372531 tid 372531 thread 0 bound to OS proc set {95}
OMP: pid 372503 tid 372503 thread 0 bound to OS proc set {137}
OMP: pid 372535 tid 372535 thread 0 bound to OS proc set {24}
OMP: pid 372430 tid 372430 thread 0 bound to OS proc set {127}
OMP: pid 372472 tid 372472 thread 0 bound to OS proc set {114}
OMP: pid 372408 tid 372408 thread 0 bound to OS proc set {98}
OMP: pid 372366 tid 372366 thread 0 bound to OS proc set {85}
OMP: pid 372428 tid 372428 thread 0 bound to OS proc set {123}
OMP: pid 372402 tid 372402 thread 0 bound to OS proc set {190}
OMP: pid 372507 tid 372507 thread 0 bound to OS proc set {99}
OMP: pid 372423 tid 372423 thread 0 bound to OS proc set {138}
OMP: pid 372395 tid 372395 thread 0 bound to OS proc set {133}
OMP: pid 372522 tid 372522 thread 0 bound to OS proc set {67}
OMP: pid 372399 tid 372399 thread 0 bound to OS proc set {96}
OMP: pid 372446 tid 372446 thread 0 bound to OS proc set {113}
OMP: pid 372523 tid 372523 thread 0 bound to OS proc set {68}
OMP: pid 372435 tid 372435 thread 0 bound to OS proc set {97}
OMP: pid 372467 tid 372467 thread 0 bound to OS proc set {41}
OMP: pid 372462 tid 372462 thread 0 bound to OS proc set {14}
OMP: pid 372427 tid 372427 thread 0 bound to OS proc set {23}
OMP: pid 372396 tid 372396 thread 0 bound to OS proc set {144}
OMP: pid 372405 tid 372405 thread 0 bound to OS proc set {171}
OMP: pid 372353 tid 372353 thread 0 bound to OS proc set {86}
OMP: pid 372373 tid 372373 thread 0 bound to OS proc set {25}
OMP: pid 372377 tid 372377 thread 0 bound to OS proc set {75}
OMP: pid 372519 tid 372519 thread 0 bound to OS proc set {70}
OMP: pid 372465 tid 372465 thread 0 bound to OS proc set {43}
OMP: pid 372524 tid 372524 thread 0 bound to OS proc set {79}
OMP: pid 372543 tid 372543 thread 0 bound to OS proc set {27}
OMP: pid 372474 tid 372474 thread 0 bound to OS proc set {77}
OMP: pid 372421 tid 372421 thread 0 bound to OS proc set {30}
OMP: pid 372484 tid 372484 thread 0 bound to OS proc set {161}
OMP: pid 372368 tid 372368 thread 0 bound to OS proc set {170}
OMP: pid 372445 tid 372445 thread 0 bound to OS proc set {18}
OMP: pid 372426 tid 372426 thread 0 bound to OS proc set {185}
OMP: pid 372354 tid 372354 thread 0 bound to OS proc set {65}
OMP: pid 372466 tid 372466 thread 0 bound to OS proc set {9}
OMP: pid 372459 tid 372459 thread 0 bound to OS proc set {135}
OMP: pid 372411 tid 372411 thread 0 bound to OS proc set {91}
OMP: pid 372480 tid 372480 thread 0 bound to OS proc set {103}
OMP: pid 372363 tid 372363 thread 0 bound to OS proc set {183}
OMP: pid 372538 tid 372538 thread 0 bound to OS proc set {125}
OMP: pid 372387 tid 372387 thread 0 bound to OS proc set {22}
OMP: pid 372410 tid 372410 thread 0 bound to OS proc set {1}
OMP: pid 372438 tid 372438 thread 0 bound to OS proc set {156}
OMP: pid 372360 tid 372360 thread 0 bound to OS proc set {132}
OMP: pid 372487 tid 372487 thread 0 bound to OS proc set {165}
OMP: pid 372376 tid 372376 thread 0 bound to OS proc set {104}
OMP: pid 372537 tid 372537 thread 0 bound to OS proc set {5}
OMP: pid 372534 tid 372534 thread 0 bound to OS proc set {20}
OMP: pid 372490 tid 372490 thread 0 bound to OS proc set {143}
OMP: pid 372412 tid 372412 thread 0 bound to OS proc set {106}
OMP: pid 372378 tid 372378 thread 0 bound to OS proc set {94}
OMP: pid 372351 tid 372351 thread 0 bound to OS proc set {63}
OMP: pid 372439 tid 372439 thread 0 bound to OS proc set {182}
OMP: pid 372520 tid 372520 thread 0 bound to OS proc set {83}
OMP: pid 372434 tid 372434 thread 0 bound to OS proc set {151}
OMP: pid 372501 tid 372501 thread 0 bound to OS proc set {88}
OMP: pid 372447 tid 372447 thread 0 bound to OS proc set {33}
OMP: pid 372440 tid 372440 thread 0 bound to OS proc set {42}
OMP: pid 372518 tid 372518 thread 0 bound to OS proc set {122}
OMP: pid 372456 tid 372456 thread 0 bound to OS proc set {129}
OMP: pid 372355 tid 372355 thread 0 bound to OS proc set {134}
OMP: pid 372496 tid 372496 thread 0 bound to OS proc set {39}
OMP: pid 372505 tid 372505 thread 0 bound to OS proc set {176}
OMP: pid 372429 tid 372429 thread 0 bound to OS proc set {178}
OMP: pid 372416 tid 372416 thread 0 bound to OS proc set {4}
OMP: pid 372442 tid 372442 thread 0 bound to OS proc set {76}
OMP: pid 372504 tid 372504 thread 0 bound to OS proc set {74}
OMP: pid 372406 tid 372406 thread 0 bound to OS proc set {130}
OMP: pid 372460 tid 372460 thread 0 bound to OS proc set {186}
OMP: pid 372401 tid 372401 thread 0 bound to OS proc set {168}
OMP: pid 372481 tid 372481 thread 0 bound to OS proc set {17}
OMP: pid 372444 tid 372444 thread 0 bound to OS proc set {93}
OMP: pid 372432 tid 372432 thread 0 bound to OS proc set {141}
OMP: pid 372509 tid 372509 thread 0 bound to OS proc set {121}
OMP: pid 372385 tid 372385 thread 0 bound to OS proc set {34}
OMP: pid 372388 tid 372388 thread 0 bound to OS proc set {49}
OMP: pid 372391 tid 372391 thread 0 bound to OS proc set {11}
OMP: pid 372443 tid 372443 thread 0 bound to OS proc set {2}
OMP: pid 372394 tid 372394 thread 0 bound to OS proc set {158}
OMP: pid 372491 tid 372491 thread 0 bound to OS proc set {128}
OMP: pid 372362 tid 372362 thread 0 bound to OS proc set {187}
OMP: pid 372424 tid 372424 thread 0 bound to OS proc set {181}
OMP: pid 372379 tid 372379 thread 0 bound to OS proc set {78}
OMP: pid 372384 tid 372384 thread 0 bound to OS proc set {120}
OMP: pid 372544 tid 372544 thread 0 bound to OS proc set {102}
OMP: pid 372382 tid 372382 thread 0 bound to OS proc set {35}
OMP: pid 372419 tid 372419 thread 0 bound to OS proc set {28}
OMP: pid 372500 tid 372500 thread 0 bound to OS proc set {172}
OMP: pid 372515 tid 372515 thread 0 bound to OS proc set {64}
OMP: pid 372525 tid 372525 thread 0 bound to OS proc set {8}
OMP: pid 372454 tid 372454 thread 0 bound to OS proc set {139}
OMP: pid 372441 tid 372441 thread 0 bound to OS proc set {112}
OMP: pid 372453 tid 372453 thread 0 bound to OS proc set {59}
OMP: pid 372486 tid 372486 thread 0 bound to OS proc set {191}
OMP: pid 372527 tid 372527 thread 0 bound to OS proc set {118}
OMP: pid 372512 tid 372512 thread 0 bound to OS proc set {21}
OMP: pid 372404 tid 372404 thread 0 bound to OS proc set {131}
OMP: pid 372425 tid 372425 thread 0 bound to OS proc set {100}
OMP: pid 372516 tid 372516 thread 0 bound to OS proc set {56}
OMP: pid 372403 tid 372403 thread 0 bound to OS proc set {166}
OMP: pid 372400 tid 372400 thread 0 bound to OS proc set {173}
OMP: pid 372386 tid 372386 thread 0 bound to OS proc set {40}
OMP: pid 372461 tid 372461 thread 0 bound to OS proc set {189}
OMP: pid 372478 tid 372478 thread 0 bound to OS proc set {19}
OMP: pid 372358 tid 372358 thread 0 bound to OS proc set {31}
OMP: pid 372380 tid 372380 thread 0 bound to OS proc set {119}
OMP: pid 372497 tid 372497 thread 0 bound to OS proc set {82}
OMP: pid 372392 tid 372392 thread 0 bound to OS proc set {105}
OMP: pid 372494 tid 372494 thread 0 bound to OS proc set {16}
OMP: pid 372508 tid 372508 thread 0 bound to OS proc set {72}
OMP: pid 372499 tid 372499 thread 0 bound to OS proc set {147}
OMP: pid 372437 tid 372437 thread 0 bound to OS proc set {145}
OMP: pid 372369 tid 372369 thread 0 bound to OS proc set {44}
OMP: pid 372502 tid 372502 thread 0 bound to OS proc set {12}
OMP: pid 372458 tid 372458 thread 0 bound to OS proc set {149}
OMP: pid 372489 tid 372489 thread 0 bound to OS proc set {188}
OMP: pid 372415 tid 372415 thread 0 bound to OS proc set {51}
OMP: pid 372375 tid 372375 thread 0 bound to OS proc set {87}
OMP: pid 372356 tid 372356 thread 0 bound to OS proc set {80}
OMP: pid 372407 tid 372407 thread 0 bound to OS proc set {66}
OMP: pid 372483 tid 372483 thread 0 bound to OS proc set {180}
OMP: pid 372414 tid 372414 thread 0 bound to OS proc set {57}
OMP: pid 372464 tid 372464 thread 0 bound to OS proc set {117}
OMP: pid 372361 tid 372361 thread 0 bound to OS proc set {174}
OMP: pid 372511 tid 372511 thread 0 bound to OS proc set {26}
OMP: pid 372452 tid 372452 thread 0 bound to OS proc set {32}
OMP: pid 372469 tid 372469 thread 0 bound to OS proc set {136}
OMP: pid 372517 tid 372517 thread 0 bound to OS proc set {90}
OMP: pid 372365 tid 372365 thread 0 bound to OS proc set {160}
OMP: pid 372485 tid 372485 thread 0 bound to OS proc set {154}
OMP: pid 372457 tid 372457 thread 0 bound to OS proc set {148}
OMP: pid 372390 tid 372390 thread 0 bound to OS proc set {61}
OMP: pid 372422 tid 372422 thread 0 bound to OS proc set {37}
OMP: pid 372514 tid 372514 thread 0 bound to OS proc set {162}
OMP: pid 372526 tid 372526 thread 0 bound to OS proc set {110}
OMP: pid 372352 tid 372352 thread 0 bound to OS proc set {153}
OMP: pid 372364 tid 372364 thread 0 bound to OS proc set {163}
OMP: pid 372449 tid 372449 thread 0 bound to OS proc set {0}
OMP: pid 372542 tid 372542 thread 0 bound to OS proc set {179}
OMP: pid 372371 tid 372371 thread 0 bound to OS proc set {108}
OMP: pid 372383 tid 372383 thread 0 bound to OS proc set {3}
OMP: pid 372530 tid 372530 thread 0 bound to OS proc set {89}
LAMMPS (22 Jul 2025)
OMP: pid 372418 tid 372418 thread 0 bound to OS proc set {38}
OMP: pid 372468 tid 372468 thread 0 bound to OS proc set {140}
OMP: pid 372370 tid 372370 thread 0 bound to OS proc set {101}
OMP: pid 372359 tid 372359 thread 0 bound to OS proc set {175}
OMP: pid 372471 tid 372471 thread 0 bound to OS proc set {111}
OMP: pid 372367 tid 372367 thread 0 bound to OS proc set {157}
OMP: pid 372398 tid 372398 thread 0 bound to OS proc set {164}
OMP: pid 372488 tid 372488 thread 0 bound to OS proc set {152}
OMP: pid 372492 tid 372492 thread 0 bound to OS proc set {142}
OMP: pid 372532 tid 372532 thread 0 bound to OS proc set {58}
OMP: pid 372493 tid 372493 thread 0 bound to OS proc set {155}
OMP: pid 372436 tid 372436 thread 0 bound to OS proc set {150}
OMP: pid 372455 tid 372455 thread 0 bound to OS proc set {159}
OMP: pid 372420 tid 372420 thread 0 bound to OS proc set {116}
OMP: pid 372451 tid 372451 thread 0 bound to OS proc set {124}
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 = 0.017 seconds
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 68.4 | 69.61 | 70.89 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599872e+08 0 -1.0922177e+08 18704.157
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
Loop time of 1.54179 on 192 procs for 10 steps with 32768000 atoms
Performance: 2.802 ns/day, 8.566 hours/ns, 6.486 timesteps/s, 212.532 Matom-step/s
95.8% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1287 | 1.1619 | 1.2079 | 1.0 | 75.36
Neigh | 0.17343 | 0.17854 | 0.20093 | 0.9 | 11.58
Comm | 0.041108 | 0.084685 | 0.12228 | 4.6 | 5.49
Output | 0.01012 | 0.0104 | 0.014043 | 0.3 | 0.67
Modify | 0.038016 | 0.0637 | 0.077827 | 2.6 | 4.13
Other | | 0.04259 | | | 2.76
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: 6.42419e+06 ave 6.47799e+06 max 6.37962e+06 min
Histogram: 64 0 1 56 7 0 0 0 2 62
Total # of neighbors = 1.2334454e+09
Ave neighs/atom = 37.641767
Neighbor list builds = 1
Dangerous builds = 0
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 68.74 | 69.77 | 70.91 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.79342 -1.1121048e+08 0 -1.0919521e+08 64942.612
50 780.89879 -1.1250694e+08 0 -1.0919937e+08 52278.952
100 798.34164 -1.1258126e+08 0 -1.0919981e+08 51472.994
150 797.64373 -1.1257832e+08 0 -1.0919982e+08 51525.291
200 797.61739 -1.1257821e+08 0 -1.0919983e+08 51537.361
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.084
300 797.68652 -1.125785e+08 0 -1.0919983e+08 51538.828
350 797.80485 -1.12579e+08 0 -1.0919982e+08 51537.471
400 797.7478 -1.1257876e+08 0 -1.0919982e+08 51540.406
450 797.84567 -1.1257917e+08 0 -1.0919982e+08 51536.952
500 797.72463 -1.1257864e+08 0 -1.0919981e+08 51543.012
510 797.68246 -1.1257846e+08 0 -1.091998e+08 51545.168
Loop time of 97.8851 on 192 procs for 500 steps with 32768000 atoms
Performance: 2.207 ns/day, 10.876 hours/ns, 5.108 timesteps/s, 167.380 Matom-step/s
99.2% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 71.917 | 72.892 | 74.605 | 7.1 | 74.47
Neigh | 15.672 | 15.967 | 16.238 | 2.8 | 16.31
Comm | 2.711 | 4.5244 | 6.1964 | 31.4 | 4.62
Output | 0.017364 | 0.020553 | 0.030289 | 1.6 | 0.02
Modify | 1.9847 | 3.2392 | 3.7951 | 16.4 | 3.31
Other | | 1.241 | | | 1.27
Nlocal: 170667 ave 171683 max 169136 min
Histogram: 6 31 24 3 0 0 10 43 59 16
Nghost: 55896.7 ave 56658 max 55273 min
Histogram: 5 9 23 43 36 39 24 7 4 2
Neighs: 6.44217e+06 ave 6.50586e+06 max 6.38063e+06 min
Histogram: 8 36 22 19 34 9 0 10 26 28
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:40
[MAQAO] Info: 191/192 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/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_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-803-2578/intel/LAMMPS/run/oneview_runs/multicore/aocc/oneview_results_1758051880/tools/lprof_npsu_run_5 #
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