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lammps/examples/deposit/log.deposit.atom.17Dec13.linux.1
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LAMMPS (16 Dec 2013)
# sample surface deposition script for atoms
units lj
atom_style atomic
boundary p p f
lattice fcc 1.0
Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
region box block 0 5 0 5 0 10
create_box 2 box
Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
1 by 1 by 1 MPI processor grid
region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate
Created 350 atoms
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0
pair_coeff 1 2 1.0 1.0 5.0
mass * 1.0
neigh_modify delay 0
group addatoms type 2
0 atoms in group addatoms
region mobile block 0 5 0 5 2 INF
group mobile region mobile
150 atoms in group mobile
compute add addatoms temp
compute_modify add dynamic yes extra 0
fix 1 addatoms nve
fix 2 mobile langevin 1.0 1.0 0.1 587283
fix 3 mobile nve
region slab block 0 5 0 5 8 9
fix 4 addatoms deposit 100 2 100 12345 region slab near 1.0 vz -1.0 -1.0
fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 50 dump.deposit.atom
#dump 1 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
#dump_modify 1 pad 5
#dump 1 all movie 50 movie.mpg type type # axes yes 0.8 0.02 view 80 -30
#dump_modify 1 pad 5
run 10000
Memory usage per processor = 2.12546 Mbytes
Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629
100 351 0.83994737 -6.3459678 -6.3423783 -0.12047746
200 352 0.83994737 -6.2377119 -6.2305533 -0.3420432
300 353 0.84063802 -6.102615 -6.0918986 -0.40610132
400 354 0.84248131 -6.0284461 -6.0141667 -0.46041042
500 355 0.84689832 -5.9201486 -5.9022564 -0.44565465
600 356 0.86694405 -5.8676653 -5.8457482 -0.45310439
700 357 0.93585062 -5.8080247 -5.7804997 -0.4235135
800 358 0.87721962 -5.7667317 -5.7373277 -0.47514081
900 359 0.98586832 -5.7397849 -5.7027118 -0.53506606
1000 360 1.1977372 -5.7043822 -5.6544765 -0.5143915
1100 361 0.86840339 -5.6974093 -5.6577177 -0.57133639
1200 362 0.91410157 -5.6449104 -5.5994579 -0.54863872
1300 363 1.0317704 -5.6108925 -5.5554668 -0.63480165
1400 364 0.78937966 -5.5995247 -5.5539836 -0.54633211
1500 365 1.0022364 -5.592367 -5.5305854 -0.61542058
1600 366 1.36861 -5.5602006 -5.4704557 -0.5557092
1700 367 1.2584928 -5.6125569 -5.5251139 -0.54474262
1800 368 1.2395052 -5.5575635 -5.4666216 -0.39432632
1900 369 1.4424114 -5.5511809 -5.4397751 -0.39219555
2000 370 1.0355115 -5.5657056 -5.4817452 -0.42684751
2100 371 1.0710232 -5.621664 -5.5307281 -0.60685079
2200 372 1.1723348 -5.5425772 -5.4385798 -0.53815496
2300 373 1.0854557 -5.6087637 -5.5083664 -0.6673737
2400 374 1.1021474 -5.5084817 -5.4023926 -0.52097008
2500 375 1.2269864 -5.4265984 -5.3038998 -0.49657202
2600 376 1.039955 -5.476211 -5.3683434 -0.62204764
2700 377 1.0944057 -5.407846 -5.2902772 -0.63977966
2800 378 1.0323171 -5.39575 -5.2810481 -0.62614235
2900 379 1.1065423 -5.3744087 -5.2474045 -0.57270499
3000 380 1.0281199 -5.3681406 -5.2463895 -0.66444016
3100 381 1.043599 -5.3317419 -5.2043735 -0.65417699
3200 382 1.0445598 -5.3089303 -5.1776767 -0.63427235
3300 383 1.1112429 -5.2607562 -5.117136 -0.57989768
3400 384 1.2829004 -5.2907632 -5.120378 -0.56018912
3500 385 1.0963306 -5.2325275 -5.0830279 -0.55177255
3600 386 1.0791899 -5.2303202 -5.0793455 -0.62981193
3700 387 0.94844753 -5.1732719 -5.0372543 -0.54632838
3800 388 1.0521937 -5.221439 -5.0668642 -0.66965407
3900 389 0.9826229 -5.2181425 -5.0703702 -0.63446515
4000 390 0.91368716 -5.181823 -5.0412558 -0.60085212
4100 391 0.89544864 -5.1919255 -5.0510813 -0.54221581
4200 392 0.75657889 -5.1831443 -5.0615513 -0.67325177
4300 393 0.93900487 -5.126951 -4.9728395 -0.48335997
4400 394 0.8593926 -5.2046256 -5.0606665 -0.61020127
4500 395 0.95412643 -5.2094621 -5.0464152 -0.66934949
4600 396 0.92666909 -5.2451094 -5.0836443 -0.60939327
4700 397 1.01953 -5.250453 -5.069403 -0.59800998
4800 398 0.79158616 -5.2564791 -5.1132776 -0.65741727
4900 399 1.0354176 -5.2890436 -5.0983088 -0.62373201
5000 400 1.0952161 -5.348647 -5.143294 -0.68192295
5100 401 0.93545388 -5.3669167 -5.1884573 -0.70799109
5200 402 1.1494382 -5.3432275 -5.1202022 -0.63752184
5300 403 0.99548049 -5.2792244 -5.0828455 -0.64833221
5400 404 1.1403496 -5.2690808 -5.0404463 -0.59847109
5500 405 1.1603116 -5.2594419 -5.0230821 -0.57039169
5600 406 1.0631193 -5.2339182 -5.0139625 -0.65214332
5700 407 0.96112361 -5.1115962 -4.9096894 -0.49296687
5800 408 1.0057273 -5.2149323 -5.0004758 -0.6288722
5900 409 1.0081842 -5.2677684 -5.0496161 -0.66956189
6000 410 1.1018378 -5.197239 -4.9553722 -0.56197903
6100 411 0.95491378 -5.2192405 -5.0066502 -0.57092889
6200 412 1.1257567 -5.2427379 -4.9886229 -0.60501573
6300 413 0.92515533 -5.2911514 -5.0794633 -0.71296835
6400 414 0.88193756 -5.2485519 -5.0440447 -0.62228066
6500 415 1.1421168 -5.258063 -4.9897344 -0.58398767
6600 416 1.1202205 -5.1905351 -4.9239442 -0.57396572
6700 417 0.95130512 -5.1665766 -4.9373053 -0.54725501
6800 418 1.1527843 -5.1757857 -4.8944842 -0.67073304
6900 419 1.0361942 -5.1545229 -4.8985656 -0.54846926
7000 420 0.99630188 -5.1619249 -4.9128494 -0.55694385
7100 421 0.9361364 -5.1977715 -4.9609579 -0.6844444
7200 422 1.0798692 -5.2022654 -4.9259007 -0.68276117
7300 423 1.1813674 -5.1407348 -4.8349198 -0.48578088
7400 424 1.172588 -5.1454198 -4.8384451 -0.56027825
7500 425 1.1057774 -5.1871818 -4.894476 -0.63993616
7600 426 1.1182194 -5.0981279 -4.7988861 -0.51535988
7700 427 1.2199143 -5.1427322 -4.8127554 -0.52888993
7800 428 1.1962566 -5.1524711 -4.825457 -0.48097947
7900 429 1.1264027 -5.171705 -4.8605658 -0.65075724
8000 430 1.1333818 -5.1429716 -4.826679 -0.66899357
8100 431 1.0571341 -5.0912822 -4.7932734 -0.59186526
8200 432 1.0064557 -5.1167265 -4.8301662 -0.59922344
8300 433 0.9988262 -5.1878937 -4.9007024 -0.65115476
8400 434 1.1031119 -5.1400663 -4.819808 -0.4893497
8500 435 1.1480133 -5.2265686 -4.8900819 -0.61178303
8600 436 1.1295109 -5.1695862 -4.8353961 -0.58399158
8700 437 1.0054231 -5.1692361 -4.8689896 -0.6618483
8800 438 0.97531325 -5.1627328 -4.8688028 -0.65722388
8900 439 1.0594641 -5.107595 -4.7854117 -0.62363978
9000 440 1.1400991 -5.1098088 -4.7600057 -0.58529871
9100 441 0.99798612 -5.0390174 -4.7301169 -0.46665264
9200 442 1.1110124 -5.1181538 -4.7712766 -0.71646157
9300 443 1.048379 -5.118944 -4.7888111 -0.57591241
9400 444 0.90506078 -5.1264418 -4.8390239 -0.76401152
9500 445 0.96451217 -5.0675273 -4.7586666 -0.64381165
9600 446 1.0823286 -5.0664171 -4.7169657 -0.5345442
9700 447 1.1847976 -5.1194594 -4.7338038 -0.62633623
9800 448 1.0307519 -5.1036157 -4.7654002 -0.59954885
9900 449 1.0182147 -5.0987073 -4.7619481 -0.58646377
10000 450 0.96233181 -5.146377 -4.8255998 -0.68930839
Loop time of 5.53702 on 1 procs for 10000 steps with 450 atoms
Pair time (%) = 3.04622 (55.0154)
Neigh time (%) = 2.15803 (38.9745)
Comm time (%) = 0.164064 (2.96303)
Outpt time (%) = 0.000992537 (0.0179255)
Other time (%) = 0.16772 (3.02906)
Nlocal: 450 ave 450 max 450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1996 ave 1996 max 1996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28228 ave 28228 max 28228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28228
Ave neighs/atom = 62.7289
Neighbor list builds = 1143
Dangerous builds = 0
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