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lammps/examples/nemd/log.nemd.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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 temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.79413 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1087951 0.29071835 0 1.3925834 6.3028109 189.52855
2000 1.1179466 0.25768616 0 1.3686456 6.1198136 189.52855
3000 1.0021014 0.38952696 0 1.3853652 7.2226159 189.52855
4000 1.1452456 0.23518339 0 1.3732713 5.8568779 189.52855
5000 0.99231459 0.31396394 0 1.3000766 6.7220087 189.52855
6000 0.99829667 0.27502195 0 1.2670793 5.8701053 189.52855
7000 0.94478213 0.29293214 0 1.2318094 6.7914832 189.52855
8000 0.86304333 0.28184614 0 1.1394955 5.9422129 189.52855
9000 0.95246274 0.14792846 0 1.0944383 4.2019637 189.52855
10000 0.890062 0.17112559 0 1.0556247 4.6961703 189.52855
11000 0.85901347 0.21082408 0 1.0644687 5.3695088 189.52855
12000 0.94434221 0.17462512 0 1.1130652 4.9463261 189.52855
13000 0.86015678 0.21047745 0 1.0652583 5.1202604 189.52855
14000 0.91829862 0.23867805 0 1.1512373 6.1428123 189.52855
15000 0.92205485 0.27203499 0 1.188327 5.4615637 189.52855
16000 0.96201398 0.28599706 0 1.2419985 5.9776619 189.52855
17000 0.99630779 0.313823 0 1.3039039 6.5909334 189.52855
18000 1.0772234 0.27514909 0 1.3456399 6.6503904 189.52855
19000 0.98574773 0.36920329 0 1.3487901 7.0570784 189.52855
20000 0.97340348 0.36293695 0 1.3302567 6.7048775 189.52855
21000 0.95567012 0.34640898 0 1.2961062 7.0706213 189.52855
22000 0.98207622 0.30057998 0 1.2765182 6.2374265 189.52855
23000 1.0361863 0.22472226 0 1.2544324 5.7570349 189.52855
24000 0.93167625 0.32981199 0 1.2556653 6.4908645 189.52855
25000 0.92019065 0.26684969 0 1.1812891 5.9573514 189.52855
26000 0.95357441 0.2353552 0 1.1829698 5.943308 189.52855
27000 1.0120825 0.18109034 0 1.1868473 4.5936975 189.52855
28000 0.96156168 0.26423108 0 1.219783 5.3770053 189.52855
29000 0.95005578 0.27367616 0 1.2177941 6.0734896 189.52855
30000 0.95615848 0.24150188 0 1.1916844 5.7342997 189.52855
31000 0.97608481 0.28038644 0 1.2503707 6.0005678 189.52855
32000 1.0428478 0.27658785 0 1.3129178 6.4265115 189.52855
33000 1.0625 0.30931877 0 1.3651782 6.6697554 189.52855
34000 1.0861434 0.31588615 0 1.3952411 7.1854331 189.52855
35000 1.1363953 0.30012845 0 1.4294213 6.7359711 189.52855
36000 1.1618108 0.2942358 0 1.4487853 7.2478495 189.52855
37000 1.1176503 0.37166076 0 1.4823258 7.331787 189.52855
38000 1.1218553 0.36621718 0 1.4810609 7.1157127 189.52855
39000 1.1866974 0.3280155 0 1.5072961 6.952499 189.52855
40000 1.1447717 0.32435371 0 1.4619706 7.237042 189.52855
41000 1.0464811 0.4175912 0 1.4575318 7.5022868 189.52855
42000 1.0726346 0.43951209 0 1.5054427 7.928486 189.52855
43000 1.1208136 0.3211167 0 1.4349252 6.9317351 189.52855
44000 1.167064 0.25987591 0 1.4196458 6.0306482 189.52855
45000 1.0830803 0.35857569 0 1.4348868 6.6101867 189.52855
46000 1.0406298 0.32992323 0 1.3640491 6.9219924 189.52855
47000 0.99998226 0.3316289 0 1.3253613 6.9025399 189.52855
48000 1.014778 0.2620586 0 1.2704943 6.4422887 189.52855
49000 0.92336068 0.29146739 0 1.2090571 6.7574731 189.52855
50000 0.91540434 0.20613221 0 1.1158153 5.2128629 189.52855
Loop time of 1.83633 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.321193 (17.491)
Neigh time (%) = 0.183647 (10.0008)
Comm time (%) = 0.0937531 (5.10547)
Outpt time (%) = 0.030427 (1.65695)
Other time (%) = 1.20731 (65.7458)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 66 ave 66 max 66 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 359 ave 359 max 359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 359
Ave neighs/atom = 2.24375
Neighbor list builds = 5074
Dangerous builds = 0
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