Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/examples/indent/log.indent.18Feb13.linux.1
a920f2320475lammm-devel

Last Change
Raw File

log.indent.18Feb13.linux.1
View Options

LAMMPS (18 Feb 2013)
# 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)
1 by 1 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 882.84928691481343321 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:436)
#dump 1 all atom 250 dump.indent
#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 30000
Memory usage per processor = 2.05951 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261
8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327
9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167
10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309
11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252
12000 0.10823034 -3.0621355 0 -2.9696244 0.66485024 441.13781
13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
14000 0.12310403 -3.051382 0 -2.9461573 0.87077702 445.54011
15000 0.11148462 -3.0402208 0 -2.944928 1.0040645 451.90788
16000 0.12322336 -3.041552 0 -2.9362254 0.75818852 456.90372
17000 0.12311109 -3.030034 0 -2.9248033 1.0483105 452.91666
18000 0.12062529 -3.0261654 0 -2.9230595 1.3983601 451.71885
19000 0.11959344 -3.0143076 0 -2.9120837 1.3960449 457.9261
20000 0.12233862 -3.0015922 0 -2.8970218 1.1237129 470.124
21000 0.12097317 -3.0284929 0 -2.9250896 0.76635797 472.92527
22000 0.11569678 -3.0270581 0 -2.9281649 0.5809488 474.70546
23000 0.1108732 -3.0266318 0 -2.9318616 0.98885909 471.32905
24000 0.12620366 -3.0324956 0 -2.9246215 1.0953962 467.09873
25000 0.12180898 -3.0158998 0 -2.9117821 1.0327326 468.77165
26000 0.11188975 -3.0111933 0 -2.9155542 1.0566079 475.00383
27000 0.11592811 -3.0033529 0 -2.9042619 1.0702439 475.46225
28000 0.12257955 -2.9963958 0 -2.8916195 1.3711735 474.37327
29000 0.11235575 -2.9779653 0 -2.8819279 1.5993236 472.45721
30000 0.11564816 -2.9764576 0 -2.877606 1.7153154 475.9608
Loop time of 2.3314 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 1.73976 (74.6228)
Neigh time (%) = 0.0687068 (2.94702)
Comm time (%) = 0.0318851 (1.36764)
Outpt time (%) = 0.000296593 (0.0127217)
Other time (%) = 0.490756 (21.0498)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 110 ave 110 max 110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3729 ave 3729 max 3729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3729
Ave neighs/atom = 8.87857
Neighbor list builds = 619
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.05959 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11564816 -2.9764576 0 -2.877606 1.7186102 475.04831
31000 0.11109883 -3.0337933 0 -2.9388303 -0.62530288 488.2277
32000 0.1188179 -3.0275826 0 -2.9260216 -0.66828105 485.94533
33000 0.11802002 -3.0512943 0 -2.9504153 0.25566016 476.02668
34000 0.10576299 -3.0406973 0 -2.9502951 -0.52852395 476.92361
35000 0.11793262 -3.0680565 0 -2.9672522 -0.4355881 468.95111
36000 0.12287931 -3.0867004 0 -2.9816678 0.062228809 461.41252
37000 0.11137578 -3.0739118 0 -2.978712 -0.71966265 470.33395
38000 0.11463317 -3.0653157 0 -2.9673316 -0.26573651 468.14603
39000 0.11376942 -3.0832959 0 -2.9860501 -0.015297443 460.99165
40000 0.11547074 -3.0745917 0 -2.9758917 -0.65392557 471.44699
41000 0.12353792 -3.0814892 0 -2.9758937 -0.2846897 464.57095
42000 0.11025924 -3.0833464 0 -2.989101 -0.092947795 462.24163
43000 0.11612511 -3.0669276 0 -2.9676682 -0.57569445 468.19807
44000 0.12120248 -3.0818096 0 -2.9782103 0.005877698 462.28926
45000 0.11846418 -3.0794698 0 -2.9782112 -0.27859792 465.42685
46000 0.11315369 -3.0749275 0 -2.978208 -0.65492669 469.71888
47000 0.11170116 -3.073688 0 -2.9782101 0.069117813 463.8082
48000 0.11853841 -3.0795346 0 -2.9782125 -0.64585424 467.42305
49000 0.10976733 -3.0727734 0 -2.9789485 -0.34654008 466.39102
50000 0.11671309 -3.0787137 0 -2.9789518 -0.10105418 462.8133
51000 0.10907083 -3.0715934 0 -2.9783638 -0.5708327 467.88839
52000 0.12514884 -3.0753206 0 -2.9683482 -0.20691236 464.84118
53000 0.12024322 -3.0851757 0 -2.9823964 -0.17603398 462.1454
54000 0.1194586 -3.0713797 0 -2.9692711 -0.44966799 466.03415
55000 0.12751859 -3.0782662 0 -2.9692682 -0.30626509 464.20394
56000 0.11163288 -3.0776391 0 -2.9822196 -0.27414403 466.07964
57000 0.12313114 -3.0705777 0 -2.9653298 -0.51276983 469.08858
58000 0.12589682 -3.084674 0 -2.9770622 -0.28711084 464.73702
59000 0.10936357 -3.0705365 0 -2.9770567 -0.33561843 464.63316
60000 0.12149574 -3.0809095 0 -2.9770596 -0.3776745 465.8276
Loop time of 2.10947 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 1.71534 (81.3161)
Neigh time (%) = 0.0708265 (3.35755)
Comm time (%) = 0.0313859 (1.48786)
Outpt time (%) = 0.00027895 (0.0132237)
Other time (%) = 0.291641 (13.8253)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3569 ave 3569 max 3569 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 641
Dangerous builds = 0
c4science · Help