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lammps/examples/indent/log.indent.1Feb14.linux.4
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LAMMPS (1 Feb 2014)
# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# run with indenter
timestep 0.003
variable k equal 1000.0/xlat
variable y equal "13.0*ylat - step*dt*0.02*ylat"
fix 4 all indent $k sphere 10 v_y 0 5.0
fix 4 all indent 882.849286914813 sphere 10 v_y 0 5.0
fix 5 all enforce2d
thermo 1000
thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 250 dump.indent
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 30000
Memory usage per processor = 2.06074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38133491 442.33058
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42579765 444.59119
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041580916 439.84614
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48898867 446.19202
6000 0.12058424 -3.0869438 0 -2.983873 0.011477134 440.56887
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090378245 442.56787
8000 0.12533514 -3.0970033 0 -2.9898715 0.13263189 441.23478
9000 0.1198683 -3.0867062 0 -2.9842473 0.34046664 439.4706
10000 0.12234014 -3.0835007 0 -2.9789291 0.28399731 441.94307
11000 0.11082436 -3.0754796 0 -2.9807511 0.62194284 441.32012
12000 0.10842719 -3.0646379 0 -2.9719584 0.65383569 442.64668
13000 0.11686417 -3.0600388 0 -2.9601477 1.0041123 438.50135
14000 0.12557378 -3.0570017 0 -2.949666 0.85709167 442.10189
15000 0.11934084 -3.0498848 0 -2.9478768 1.0392199 451.74396
16000 0.12576904 -3.0452178 0 -2.9377152 1.3479499 441.27019
17000 0.11546522 -3.0348362 0 -2.936141 1.6318206 439.4846
18000 0.12148312 -3.0221147 0 -2.9182755 1.6088803 449.25447
19000 0.11884301 -3.0036771 0 -2.9020946 1.5201596 447.11858
20000 0.11165616 -3.0037969 0 -2.9083575 1.4074721 461.75507
21000 0.11360221 -2.9898243 0 -2.8927215 1.1326553 473.96356
22000 0.12149681 -3.024808 0 -2.9209571 0.78922351 473.43584
23000 0.11891429 -3.0140734 0 -2.91243 1.2020863 469.92437
24000 0.12003368 -3.0195801 0 -2.9169798 0.76069021 473.29691
25000 0.12286633 -3.0215711 0 -2.9165496 0.67406806 485.07199
26000 0.1177073 -3.0094446 0 -2.9088329 0.33348438 486.6152
27000 0.11671309 -3.0183329 0 -2.918571 0.70486163 484.63284
28000 0.12675659 -3.0429799 0 -2.9346332 0.66897197 483.34837
29000 0.1156808 -3.0381771 0 -2.9392975 0.56595774 485.98334
30000 0.11265389 -3.0300644 0 -2.9337722 0.97207041 485.94269
Loop time of 1.04821 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 0.450331 (42.9618)
Neigh time (%) = 0.01888 (1.80116)
Comm time (%) = 0.314544 (30.0076)
Outpt time (%) = 0.000509083 (0.0485668)
Other time (%) = 0.263949 (25.1809)
Nlocal: 105 ave 120 max 89 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 91.25 ave 99 max 83 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 900.5 ave 1089 max 720 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3602
Ave neighs/atom = 8.57619
Neighbor list builds = 616
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.06085 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11265389 -3.0300644 0 -2.9337722 0.97234223 485.80685
31000 0.11759958 -3.0552427 0 -2.954723 -0.45428585 489.01075
32000 0.1244223 -3.031587 0 -2.9252355 -0.55586882 497.58671
33000 0.11512011 -3.045739 0 -2.9473387 0.20493313 482.45319
34000 0.12011045 -3.0498103 0 -2.9471445 -0.20993642 490.60496
35000 0.12168423 -3.0402933 0 -2.9362822 -0.56627306 496.84137
36000 0.12206115 -3.054588 0 -2.9502548 0.024107079 488.42757
37000 0.1183082 -3.0513368 0 -2.9502114 -0.049466566 490.53247
38000 0.10909549 -3.043269 0 -2.9500183 -0.4203535 494.85852
39000 0.11529806 -3.0486455 0 -2.9500931 0.018737728 493.31601
40000 0.11343932 -3.0471365 0 -2.9501729 -0.22971202 492.54675
41000 0.11812961 -3.0411142 0 -2.9401415 -0.32514863 495.25905
42000 0.12105766 -3.0434615 0 -2.939986 -0.040665394 492.97267
43000 0.10525203 -3.0425539 0 -2.9525885 -0.16326985 494.40556
44000 0.10613869 -3.0431187 0 -2.9523954 -0.16981593 495.58301
45000 0.11561112 -3.0514123 0 -2.9525924 -0.17742887 493.63953
46000 0.11018146 -3.046615 0 -2.9524361 -0.32577677 498.4112
47000 0.10570042 -3.043205 0 -2.9528564 -0.14894466 491.63488
48000 0.11339264 -3.049744 0 -2.9528203 -0.09546935 491.51042
49000 0.10630296 -3.0434874 0 -2.9526237 -0.18683154 494.0362
50000 0.10854184 -3.0455192 0 -2.9527418 -0.23688088 495.39066
51000 0.10953314 -3.0512975 0 -2.9576727 -0.083732144 495.75424
52000 0.12374024 -3.0529561 0 -2.9471877 -0.32091022 494.47207
53000 0.11492903 -3.0453421 0 -2.9471052 -0.23510307 496.33496
54000 0.11401393 -3.0339003 0 -2.9364455 0.0060137449 496.63695
55000 0.11651709 -3.0359636 0 -2.9363692 -0.32187304 495.2289
56000 0.12583256 -3.0438852 0 -2.9363284 -0.18360885 495.28665
57000 0.11188382 -3.0423929 0 -2.9467589 -0.097898762 496.68295
58000 0.11603787 -3.045827 0 -2.9466422 -0.31359664 498.05865
59000 0.12070545 -3.0496657 0 -2.9464913 -0.17444968 494.22795
60000 0.11476903 -3.0445911 0 -2.9464909 -0.146398 493.56692
Loop time of 0.943008 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 0.442427 (46.9166)
Neigh time (%) = 0.0189115 (2.00544)
Comm time (%) = 0.326607 (34.6345)
Outpt time (%) = 0.000496209 (0.0526198)
Other time (%) = 0.154567 (16.3908)
Nlocal: 105 ave 121 max 86 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 92 ave 99 max 86 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 892.25 ave 1084 max 682 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 620
Dangerous builds = 0
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