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lammps/examples/nemd/log.nemd.7Jul09.linux.4
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LAMMPS (7 Jul 2009)
# 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)
2 by 2 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 id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.78793 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
15000 0.92737672 0.33493597 0 1.2565166 6.6062138 189.52855
16000 0.95376077 0.33825777 0 1.2860575 7.4237304 189.52855
17000 1.1011389 0.22545271 0 1.3197095 5.7483214 189.52855
18000 0.99936019 0.34579596 0 1.3389102 6.5986774 189.52855
19000 1.0385827 0.34139906 0 1.3734906 7.3725224 189.52855
20000 1.0863768 0.25973407 0 1.3393211 5.719117 189.52855
21000 1.0292233 0.27151556 0 1.2943062 6.2598972 189.52855
22000 0.99429804 0.27141639 0 1.2595001 6.5580982 189.52855
23000 0.94958875 0.21465821 0 1.158312 5.8037305 189.52855
24000 0.88642624 0.20417299 0 1.0850591 5.4317389 189.52855
25000 0.91450961 0.1677748 0 1.0765687 4.817349 189.52855
26000 0.91751663 0.21347568 0 1.1252578 5.2020404 189.52855
27000 0.92235414 0.2743999 0 1.1909893 5.9318744 189.52855
28000 1.0147496 0.21738239 0 1.2257898 5.4243143 189.52855
29000 1.0423796 0.2177307 0 1.2535955 5.9015198 189.52855
30000 1.0918894 0.27418042 0 1.3592455 6.1376946 189.52855
31000 1.0808038 0.34889063 0 1.4229394 6.7579123 189.52855
32000 1.0621686 0.3810462 0 1.4365762 7.6754676 189.52855
33000 1.2846684 0.24383496 0 1.5204741 6.0921751 189.52855
34000 1.1516823 0.36346499 0 1.5079493 7.3192421 189.52855
35000 1.1268604 0.35725077 0 1.4770683 7.0260174 189.52855
36000 1.1843072 0.23214387 0 1.4090491 5.4136742 189.52855
37000 1.0516345 0.32002698 0 1.3650888 6.7995753 189.52855
38000 1.0383111 0.25289855 0 1.2847202 6.0240848 189.52855
39000 0.98462749 0.28564014 0 1.2641137 6.3777186 189.52855
40000 0.87538476 0.36557837 0 1.235492 6.8848323 189.52855
41000 0.98587871 0.26116271 0 1.2408797 6.4161684 189.52855
42000 0.97791927 0.27694735 0 1.2487546 6.3307714 189.52855
43000 0.99292488 0.23856305 0 1.2252821 5.6251966 189.52855
44000 0.84382228 0.3336851 0 1.1722335 6.706324 189.52855
45000 0.97000203 0.24195557 0 1.2058951 5.9593224 189.52855
46000 0.93260381 0.29811871 0 1.2248937 6.2647019 189.52855
47000 0.98928475 0.24566783 0 1.2287695 5.6042505 189.52855
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
Loop time of 20.5387 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.128073 (0.623569)
Neigh time (%) = 0.0713443 (0.347365)
Comm time (%) = 13.5524 (65.9848)
Outpt time (%) = 0.0713268 (0.34728)
Other time (%) = 6.71553 (32.697)
Nlocal: 40 ave 41 max 39 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 38 ave 39 max 36 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 88.25 ave 92 max 84 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 353
Ave neighs/atom = 2.20625
Neighbor list builds = 5077
Dangerous builds = 0
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