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lammps/examples/nemd/log.nemd.22Jun07.linux.1
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LAMMPS (22 June 2007)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd tag type x y z
thermo 1000
run 50000
Memory usage per processor = 1.5625 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.4265 0.52159515 291.72051
1000 1.1192431 0.32152228 0 1.4302725 3.0849273 291.72051
2000 1.0722145 0.32792208 0 1.3900846 2.7359267 291.72051
3000 1.0803269 0.21497546 0 1.2851743 2.2834162 291.72051
4000 1.083557 0.23095583 0 1.3043545 2.5848777 291.72051
5000 1.0659096 0.23578138 0 1.2916981 2.7308093 291.72051
6000 0.97914922 0.28414151 0 1.2541112 2.8350724 291.72051
7000 0.94345331 0.24801991 0 1.1826283 2.2781061 291.72051
8000 0.91284482 0.21572014 0 1.120007 2.3373662 291.72051
9000 0.90773857 0.20179507 0 1.1010236 2.0423789 291.72051
10000 0.88145472 0.18125755 0 1.0544486 2.3362039 291.72051
11000 0.87571013 0.12262143 0 0.99012178 1.6880068 291.72051
12000 0.80074028 0.22956229 0 1.0227956 2.6468191 291.72051
13000 0.7825286 0.26841268 0 1.0436051 2.4945056 291.72051
14000 0.79211256 0.25282461 0 1.0375111 2.5466413 291.72051
15000 0.86932228 0.19819701 0 1.0593694 2.2687924 291.72051
16000 0.95832898 0.20737909 0 1.1567237 2.4392205 291.72051
17000 0.8874087 0.27245064 0 1.1515399 2.6651657 291.72051
18000 0.92215327 0.22555391 0 1.139062 2.3727549 291.72051
19000 0.93403801 0.28658997 0 1.2118714 2.6635906 291.72051
20000 1.0282451 0.28503838 0 1.3036437 2.8944077 291.72051
21000 1.1053745 0.30936149 0 1.4043731 3.050874 291.72051
22000 1.1681036 0.33179109 0 1.4889437 2.963996 291.72051
23000 1.0853893 0.39394314 0 1.4691569 3.1671499 291.72051
24000 1.1704699 0.35809955 0 1.5175963 2.8419242 291.72051
25000 1.1918317 0.37475072 0 1.5554089 3.0968822 291.72051
26000 1.168098 0.34965423 0 1.5068013 3.1272861 291.72051
27000 1.1354617 0.31857532 0 1.443392 3.0609084 291.72051
28000 1.1876004 0.23206863 0 1.4085352 2.7389154 291.72051
29000 1.079827 0.36142889 0 1.4311325 3.191018 291.72051
30000 1.0753913 0.33649265 0 1.4018022 3.0008887 291.72051
31000 1.0696975 0.24250732 0 1.3021764 2.5570239 291.72051
32000 0.98836403 0.27036659 0 1.2494647 2.6083143 291.72051
33000 0.88065423 0.36359233 0 1.2359904 3.1970968 291.72051
34000 0.98597162 0.25219858 0 1.2289267 2.498528 291.72051
35000 1.0112914 0.22672846 0 1.228539 2.493751 291.72051
36000 0.93127567 0.28243389 0 1.2049789 2.7373743 291.72051
37000 0.82187438 0.35141767 0 1.165587 3.1778458 291.72051
38000 0.9521639 0.25784465 0 1.201082 2.5899557 291.72051
39000 0.95037029 0.29516101 0 1.2366216 2.4676855 291.72051
40000 0.95260903 0.27577233 0 1.2194507 2.6339219 291.72051
41000 1.0486929 0.22025027 0 1.2591117 2.542758 291.72051
42000 1.0345116 0.25222001 0 1.2770331 2.4358793 291.72051
43000 0.98585285 0.26611246 0 1.2427229 2.5447851 291.72051
44000 0.97750213 0.28088531 0 1.2492234 2.7728279 291.72051
45000 0.89570157 0.3129666 0 1.200271 2.4704519 291.72051
46000 0.98786766 0.20874738 0 1.1873538 2.2601725 291.72051
47000 0.88635928 0.31043687 0 1.1884865 2.7900499 291.72051
48000 0.9178394 0.24146658 0 1.1507012 2.6352068 291.72051
49000 0.96622547 0.17283616 0 1.1300033 1.9782123 291.72051
50000 0.90751608 0.19739424 0 1.0964024 2.2519054 291.72051
Loop time of 5.69224 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 1.09039 (19.1556)
Neigh time (%) = 0.683712 (12.0113)
Comm time (%) = 0.57192 (10.0474)
Outpt time (%) = 0.09878 (1.73535)
Other time (%) = 3.24744 (57.0503)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 348 ave 348 max 348 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 348
Ave neighs/atom = 2.175
Neighbor list builds = 5070
Dangerous builds = 0
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