* [MAQAO] Info: Detected 256 Lprof instances in isix03.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_gnr_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 388156 isix03.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 388229 isix03.benchmarkcenter.megware.com {1}
[0] MPI startup(): 2 388204 isix03.benchmarkcenter.megware.com {2}
[0] MPI startup(): 3 388164 isix03.benchmarkcenter.megware.com {3}
[0] MPI startup(): 4 388235 isix03.benchmarkcenter.megware.com {4}
[0] MPI startup(): 5 388136 isix03.benchmarkcenter.megware.com {5}
[0] MPI startup(): 6 388205 isix03.benchmarkcenter.megware.com {6}
[0] MPI startup(): 7 388354 isix03.benchmarkcenter.megware.com {7}
[0] MPI startup(): 8 388179 isix03.benchmarkcenter.megware.com {8}
[0] MPI startup(): 9 388333 isix03.benchmarkcenter.megware.com {9}
[0] MPI startup(): 10 388377 isix03.benchmarkcenter.megware.com {10}
[0] MPI startup(): 11 388329 isix03.benchmarkcenter.megware.com {11}
[0] MPI startup(): 12 388339 isix03.benchmarkcenter.megware.com {12}
[0] MPI startup(): 13 388334 isix03.benchmarkcenter.megware.com {13}
[0] MPI startup(): 14 388344 isix03.benchmarkcenter.megware.com {14}
[0] MPI startup(): 15 388320 isix03.benchmarkcenter.megware.com {15}
[0] MPI startup(): 16 388227 isix03.benchmarkcenter.megware.com {16}
[0] MPI startup(): 17 388212 isix03.benchmarkcenter.megware.com {17}
[0] MPI startup(): 18 388317 isix03.benchmarkcenter.megware.com {18}
[0] MPI startup(): 19 388198 isix03.benchmarkcenter.megware.com {19}
[0] MPI startup(): 20 388282 isix03.benchmarkcenter.megware.com {20}
[0] MPI startup(): 21 388284 isix03.benchmarkcenter.megware.com {21}
[0] MPI startup(): 22 388232 isix03.benchmarkcenter.megware.com {22}
[0] MPI startup(): 23 388351 isix03.benchmarkcenter.megware.com {23}
[0] MPI startup(): 24 388325 isix03.benchmarkcenter.megware.com {24}
[0] MPI startup(): 25 388222 isix03.benchmarkcenter.megware.com {25}
[0] MPI startup(): 26 388297 isix03.benchmarkcenter.megware.com {26}
[0] MPI startup(): 27 388319 isix03.benchmarkcenter.megware.com {27}
[0] MPI startup(): 28 388186 isix03.benchmarkcenter.megware.com {28}
[0] MPI startup(): 29 388172 isix03.benchmarkcenter.megware.com {29}
[0] MPI startup(): 30 388217 isix03.benchmarkcenter.megware.com {30}
[0] MPI startup(): 31 388309 isix03.benchmarkcenter.megware.com {31}
[0] MPI startup(): 32 388355 isix03.benchmarkcenter.megware.com {32}
[0] MPI startup(): 33 388262 isix03.benchmarkcenter.megware.com {33}
[0] MPI startup(): 34 388371 isix03.benchmarkcenter.megware.com {34}
[0] MPI startup(): 35 388346 isix03.benchmarkcenter.megware.com {35}
[0] MPI startup(): 36 388286 isix03.benchmarkcenter.megware.com {36}
[0] MPI startup(): 37 388208 isix03.benchmarkcenter.megware.com {37}
[0] MPI startup(): 38 388365 isix03.benchmarkcenter.megware.com {38}
[0] MPI startup(): 39 388230 isix03.benchmarkcenter.megware.com {39}
[0] MPI startup(): 40 388223 isix03.benchmarkcenter.megware.com {40}
[0] MPI startup(): 41 388202 isix03.benchmarkcenter.megware.com {41}
[0] MPI startup(): 42 388389 isix03.benchmarkcenter.megware.com {42}
[0] MPI startup(): 43 388158 isix03.benchmarkcenter.megware.com {43}
[0] MPI startup(): 44 388385 isix03.benchmarkcenter.megware.com {44}
[0] MPI startup(): 45 388131 isix03.benchmarkcenter.megware.com {45}
[0] MPI startup(): 46 388373 isix03.benchmarkcenter.megware.com {46}
[0] MPI startup(): 47 388211 isix03.benchmarkcenter.megware.com {47}
[0] MPI startup(): 48 388171 isix03.benchmarkcenter.megware.com {48}
[0] MPI startup(): 49 388224 isix03.benchmarkcenter.megware.com {49}
[0] MPI startup(): 50 388375 isix03.benchmarkcenter.megware.com {50}
[0] MPI startup(): 51 388243 isix03.benchmarkcenter.megware.com {51}
[0] MPI startup(): 52 388361 isix03.benchmarkcenter.megware.com {52}
[0] MPI startup(): 53 388174 isix03.benchmarkcenter.megware.com {53}
[0] MPI startup(): 54 388335 isix03.benchmarkcenter.megware.com {54}
[0] MPI startup(): 55 388387 isix03.benchmarkcenter.megware.com {55}
[0] MPI startup(): 56 388152 isix03.benchmarkcenter.megware.com {56}
[0] MPI startup(): 57 388226 isix03.benchmarkcenter.megware.com {57}
[0] MPI startup(): 58 388159 isix03.benchmarkcenter.megware.com {58}
[0] MPI startup(): 59 388141 isix03.benchmarkcenter.megware.com {59}
[0] MPI startup(): 60 388220 isix03.benchmarkcenter.megware.com {60}
[0] MPI startup(): 61 388203 isix03.benchmarkcenter.megware.com {61}
[0] MPI startup(): 62 388225 isix03.benchmarkcenter.megware.com {62}
[0] MPI startup(): 63 388277 isix03.benchmarkcenter.megware.com {63}
[0] MPI startup(): 64 388143 isix03.benchmarkcenter.megware.com {64}
[0] MPI startup(): 65 388287 isix03.benchmarkcenter.megware.com {65}
[0] MPI startup(): 66 388173 isix03.benchmarkcenter.megware.com {66}
[0] MPI startup(): 67 388242 isix03.benchmarkcenter.megware.com {67}
[0] MPI startup(): 68 388386 isix03.benchmarkcenter.megware.com {68}
[0] MPI startup(): 69 388316 isix03.benchmarkcenter.megware.com {69}
[0] MPI startup(): 70 388368 isix03.benchmarkcenter.megware.com {70}
[0] MPI startup(): 71 388300 isix03.benchmarkcenter.megware.com {71}
[0] MPI startup(): 72 388219 isix03.benchmarkcenter.megware.com {72}
[0] MPI startup(): 73 388392 isix03.benchmarkcenter.megware.com {73}
[0] MPI startup(): 74 388394 isix03.benchmarkcenter.megware.com {74}
[0] MPI startup(): 75 388393 isix03.benchmarkcenter.megware.com {75}
[0] MPI startup(): 76 388237 isix03.benchmarkcenter.megware.com {76}
[0] MPI startup(): 77 388169 isix03.benchmarkcenter.megware.com {77}
[0] MPI startup(): 78 388228 isix03.benchmarkcenter.megware.com {78}
[0] MPI startup(): 79 388213 isix03.benchmarkcenter.megware.com {79}
[0] MPI startup(): 80 388308 isix03.benchmarkcenter.megware.com {80}
[0] MPI startup(): 81 388332 isix03.benchmarkcenter.megware.com {81}
[0] MPI startup(): 82 388366 isix03.benchmarkcenter.megware.com {82}
[0] MPI startup(): 83 388170 isix03.benchmarkcenter.megware.com {83}
[0] MPI startup(): 84 388370 isix03.benchmarkcenter.megware.com {84}
[0] MPI startup(): 85 388188 isix03.benchmarkcenter.megware.com {85}
[0] MPI startup(): 86 388343 isix03.benchmarkcenter.megware.com {86}
[0] MPI startup(): 87 388239 isix03.benchmarkcenter.megware.com {87}
[0] MPI startup(): 88 388151 isix03.benchmarkcenter.megware.com {88}
[0] MPI startup(): 89 388192 isix03.benchmarkcenter.megware.com {89}
[0] MPI startup(): 90 388163 isix03.benchmarkcenter.megware.com {90}
[0] MPI startup(): 91 388292 isix03.benchmarkcenter.megware.com {91}
[0] MPI startup(): 92 388133 isix03.benchmarkcenter.megware.com {92}
[0] MPI startup(): 93 388240 isix03.benchmarkcenter.megware.com {93}
[0] MPI startup(): 94 388331 isix03.benchmarkcenter.megware.com {94}
[0] MPI startup(): 95 388358 isix03.benchmarkcenter.megware.com {95}
[0] MPI startup(): 96 388260 isix03.benchmarkcenter.megware.com {96}
[0] MPI startup(): 97 388246 isix03.benchmarkcenter.megware.com {97}
[0] MPI startup(): 98 388293 isix03.benchmarkcenter.megware.com {98}
[0] MPI startup(): 99 388326 isix03.benchmarkcenter.megware.com {99}
[0] MPI startup(): 100 388168 isix03.benchmarkcenter.megware.com {100}
[0] MPI startup(): 101 388272 isix03.benchmarkcenter.megware.com {101}
[0] MPI startup(): 102 388157 isix03.benchmarkcenter.megware.com {102}
[0] MPI startup(): 103 388345 isix03.benchmarkcenter.megware.com {103}
[0] MPI startup(): 104 388259 isix03.benchmarkcenter.megware.com {104}
[0] MPI startup(): 105 388209 isix03.benchmarkcenter.megware.com {105}
[0] MPI startup(): 106 388134 isix03.benchmarkcenter.megware.com {106}
[0] MPI startup(): 107 388364 isix03.benchmarkcenter.megware.com {107}
[0] MPI startup(): 108 388191 isix03.benchmarkcenter.megware.com {108}
[0] MPI startup(): 109 388241 isix03.benchmarkcenter.megware.com {109}
[0] MPI startup(): 110 388248 isix03.benchmarkcenter.megware.com {110}
[0] MPI startup(): 111 388379 isix03.benchmarkcenter.megware.com {111}
[0] MPI startup(): 112 388183 isix03.benchmarkcenter.megware.com {112}
[0] MPI startup(): 113 388255 isix03.benchmarkcenter.megware.com {113}
[0] MPI startup(): 114 388137 isix03.benchmarkcenter.megware.com {114}
[0] MPI startup(): 115 388218 isix03.benchmarkcenter.megware.com {115}
[0] MPI startup(): 116 388190 isix03.benchmarkcenter.megware.com {116}
[0] MPI startup(): 117 388215 isix03.benchmarkcenter.megware.com {117}
[0] MPI startup(): 118 388314 isix03.benchmarkcenter.megware.com {118}
[0] MPI startup(): 119 388182 isix03.benchmarkcenter.megware.com {119}
[0] MPI startup(): 120 388296 isix03.benchmarkcenter.megware.com {120}
[0] MPI startup(): 121 388285 isix03.benchmarkcenter.megware.com {121}
[0] MPI startup(): 122 388238 isix03.benchmarkcenter.megware.com {122}
[0] MPI startup(): 123 388303 isix03.benchmarkcenter.megware.com {123}
[0] MPI startup(): 124 388233 isix03.benchmarkcenter.megware.com {124}
[0] MPI startup(): 125 388189 isix03.benchmarkcenter.megware.com {125}
[0] MPI startup(): 126 388155 isix03.benchmarkcenter.megware.com {126}
[0] MPI startup(): 127 388321 isix03.benchmarkcenter.megware.com {127}
[0] MPI startup(): 128 388337 isix03.benchmarkcenter.megware.com {128}
[0] MPI startup(): 129 388376 isix03.benchmarkcenter.megware.com {129}
[0] MPI startup(): 130 388263 isix03.benchmarkcenter.megware.com {130}
[0] MPI startup(): 131 388266 isix03.benchmarkcenter.megware.com {131}
[0] MPI startup(): 132 388301 isix03.benchmarkcenter.megware.com {132}
[0] MPI startup(): 133 388142 isix03.benchmarkcenter.megware.com {133}
[0] MPI startup(): 134 388291 isix03.benchmarkcenter.megware.com {134}
[0] MPI startup(): 135 388312 isix03.benchmarkcenter.megware.com {135}
[0] MPI startup(): 136 388267 isix03.benchmarkcenter.megware.com {136}
[0] MPI startup(): 137 388162 isix03.benchmarkcenter.megware.com {137}
[0] MPI startup(): 138 388359 isix03.benchmarkcenter.megware.com {138}
[0] MPI startup(): 139 388250 isix03.benchmarkcenter.megware.com {139}
[0] MPI startup(): 140 388214 isix03.benchmarkcenter.megware.com {140}
[0] MPI startup(): 141 388196 isix03.benchmarkcenter.megware.com {141}
[0] MPI startup(): 142 388258 isix03.benchmarkcenter.megware.com {142}
[0] MPI startup(): 143 388161 isix03.benchmarkcenter.megware.com {143}
[0] MPI startup(): 144 388336 isix03.benchmarkcenter.megware.com {144}
[0] MPI startup(): 145 388372 isix03.benchmarkcenter.megware.com {145}
[0] MPI startup(): 146 388147 isix03.benchmarkcenter.megware.com {146}
[0] MPI startup(): 147 388206 isix03.benchmarkcenter.megware.com {147}
[0] MPI startup(): 148 388382 isix03.benchmarkcenter.megware.com {148}
[0] MPI startup(): 149 388283 isix03.benchmarkcenter.megware.com {149}
[0] MPI startup(): 150 388327 isix03.benchmarkcenter.megware.com {150}
[0] MPI startup(): 151 388268 isix03.benchmarkcenter.megware.com {151}
[0] MPI startup(): 152 388253 isix03.benchmarkcenter.megware.com {152}
[0] MPI startup(): 153 388269 isix03.benchmarkcenter.megware.com {153}
[0] MPI startup(): 154 388342 isix03.benchmarkcenter.megware.com {154}
[0] MPI startup(): 155 388132 isix03.benchmarkcenter.megware.com {155}
[0] MPI startup(): 156 388360 isix03.benchmarkcenter.megware.com {156}
[0] MPI startup(): 157 388257 isix03.benchmarkcenter.megware.com {157}
[0] MPI startup(): 158 388165 isix03.benchmarkcenter.megware.com {158}
[0] MPI startup(): 159 388380 isix03.benchmarkcenter.megware.com {159}
[0] MPI startup(): 160 388146 isix03.benchmarkcenter.megware.com {160}
[0] MPI startup(): 161 388323 isix03.benchmarkcenter.megware.com {161}
[0] MPI startup(): 162 388221 isix03.benchmarkcenter.megware.com {162}
[0] MPI startup(): 163 388290 isix03.benchmarkcenter.megware.com {163}
[0] MPI startup(): 164 388304 isix03.benchmarkcenter.megware.com {164}
[0] MPI startup(): 165 388311 isix03.benchmarkcenter.megware.com {165}
[0] MPI startup(): 166 388261 isix03.benchmarkcenter.megware.com {166}
[0] MPI startup(): 167 388362 isix03.benchmarkcenter.megware.com {167}
[0] MPI startup(): 168 388322 isix03.benchmarkcenter.megware.com {168}
[0] MPI startup(): 169 388276 isix03.benchmarkcenter.megware.com {169}
[0] MPI startup(): 170 388254 isix03.benchmarkcenter.megware.com {170}
[0] MPI startup(): 171 388207 isix03.benchmarkcenter.megware.com {171}
[0] MPI startup(): 172 388391 isix03.benchmarkcenter.megware.com {172}
[0] MPI startup(): 173 388210 isix03.benchmarkcenter.megware.com {173}
[0] MPI startup(): 174 388181 isix03.benchmarkcenter.megware.com {174}
[0] MPI startup(): 175 388265 isix03.benchmarkcenter.megware.com {175}
[0] MPI startup(): 176 388175 isix03.benchmarkcenter.megware.com {176}
[0] MPI startup(): 177 388264 isix03.benchmarkcenter.megware.com {177}
[0] MPI startup(): 178 388275 isix03.benchmarkcenter.megware.com {178}
[0] MPI startup(): 179 388231 isix03.benchmarkcenter.megware.com {179}
[0] MPI startup(): 180 388160 isix03.benchmarkcenter.megware.com {180}
[0] MPI startup(): 181 388388 isix03.benchmarkcenter.megware.com {181}
[0] MPI startup(): 182 388177 isix03.benchmarkcenter.megware.com {182}
[0] MPI startup(): 183 388340 isix03.benchmarkcenter.megware.com {183}
[0] MPI startup(): 184 388299 isix03.benchmarkcenter.megware.com {184}
[0] MPI startup(): 185 388200 isix03.benchmarkcenter.megware.com {185}
[0] MPI startup(): 186 388384 isix03.benchmarkcenter.megware.com {186}
[0] MPI startup(): 187 388201 isix03.benchmarkcenter.megware.com {187}
[0] MPI startup(): 188 388318 isix03.benchmarkcenter.megware.com {188}
[0] MPI startup(): 189 388236 isix03.benchmarkcenter.megware.com {189}
[0] MPI startup(): 190 388374 isix03.benchmarkcenter.megware.com {190}
[0] MPI startup(): 191 388270 isix03.benchmarkcenter.megware.com {191}
[0] MPI startup(): 192 388302 isix03.benchmarkcenter.megware.com {192}
[0] MPI startup(): 193 388271 isix03.benchmarkcenter.megware.com {193}
[0] MPI startup(): 194 388216 isix03.benchmarkcenter.megware.com {194}
[0] MPI startup(): 195 388328 isix03.benchmarkcenter.megware.com {195}
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[0] MPI startup(): 198 388251 isix03.benchmarkcenter.megware.com {198}
[0] MPI startup(): 199 388324 isix03.benchmarkcenter.megware.com {199}
[0] MPI startup(): 200 388349 isix03.benchmarkcenter.megware.com {200}
[0] MPI startup(): 201 388381 isix03.benchmarkcenter.megware.com {201}
[0] MPI startup(): 202 388193 isix03.benchmarkcenter.megware.com {202}
[0] MPI startup(): 203 388252 isix03.benchmarkcenter.megware.com {203}
[0] MPI startup(): 204 388306 isix03.benchmarkcenter.megware.com {204}
[0] MPI startup(): 205 388166 isix03.benchmarkcenter.megware.com {205}
[0] MPI startup(): 206 388244 isix03.benchmarkcenter.megware.com {206}
[0] MPI startup(): 207 388197 isix03.benchmarkcenter.megware.com {207}
[0] MPI startup(): 208 388347 isix03.benchmarkcenter.megware.com {208}
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[0] MPI startup(): 255 388139 isix03.benchmarkcenter.megware.com {255}
LAMMPS (22 Jul 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
8 by 4 by 8 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.019 seconds
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) = 53.28 | 54.25 | 55.65 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 1.2097 on 256 procs for 10 steps with 32768000 atoms
Performance: 3.571 ns/day, 6.721 hours/ns, 8.267 timesteps/s, 270.878 Matom-step/s
99.0% CPU use with 256 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.91406 | 0.94363 | 0.96465 | 1.2 | 78.01
Neigh | 0.15065 | 0.15339 | 0.15688 | 0.3 | 12.68
Comm | 0.026855 | 0.051922 | 0.0885 | 5.9 | 4.29
Output | 0.0011026 | 0.0013189 | 0.0017776 | 0.3 | 0.11
Modify | 0.027155 | 0.043454 | 0.049243 | 1.9 | 3.59
Other | | 0.01598 | | | 1.32
Nlocal: 128000 ave 128127 max 127867 min
Histogram: 4 14 23 26 63 44 35 24 16 7
Nghost: 49871 ave 50004 max 49744 min
Histogram: 7 16 23 35 43 63 27 24 13 5
Neighs: 4.81815e+06 ave 4.84288e+06 max 4.79424e+06 min
Histogram: 26 42 51 9 0 0 18 49 44 17
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) = 53.49 | 54.31 | 55.65 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 93.2554 on 256 procs for 500 steps with 32768000 atoms
Performance: 2.316 ns/day, 10.362 hours/ns, 5.362 timesteps/s, 175.690 Matom-step/s
98.9% CPU use with 256 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 69.868 | 71.93 | 73.993 | 9.9 | 77.13
Neigh | 14.007 | 14.43 | 15.159 | 7.8 | 15.47
Comm | 1.6332 | 3.9493 | 6.6319 | 55.9 | 4.23
Output | 0.015026 | 0.017998 | 0.023389 | 1.1 | 0.02
Modify | 0.90235 | 1.9261 | 2.377 | 28.4 | 2.07
Other | | 1.002 | | | 1.07
Nlocal: 128000 ave 128317 max 127675 min
Histogram: 5 16 27 35 40 42 44 23 17 7
Nghost: 49867.6 ave 50192 max 49552 min
Histogram: 7 16 24 44 41 41 35 26 17 5
Neighs: 4.83163e+06 ave 4.86159e+06 max 4.79896e+06 min
Histogram: 5 19 37 39 21 18 39 39 33 6
Total # of neighbors = 1.2368965e+09
Ave neighs/atom = 37.747084
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:35
[MAQAO] Info: 105/256 lprof instances finished
[MAQAO] Info: 119/256 lprof instances finished
[MAQAO] Info: 151/256 lprof instances finished
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_ZEN5/175-813-3573/intel/LAMMPS/run/oneview_runs/compilers/gcc_5/oneview_results_1758147965/tools/lprof_npsu_run_0 #
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