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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@647 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-22 23:47:25 +00:00
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commit f95ccaf035
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examples/nemd/log.nemd.22Jun07.liberty.4 Normal file
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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)
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 tag type x y z
thermo 1000
run 50000
Memory usage per processor = 1.55792 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.4265 0.52159515 291.72051
1000 1.0781851 0.3767373 0 1.4448145 3.341071 291.72051
2000 1.1353421 0.31826705 0 1.4429653 3.0572956 291.72051
3000 1.030567 0.33822461 0 1.35913 3.0754292 291.72051
4000 1.084434 0.22978281 0 1.3040503 2.9985039 291.72051
5000 1.0301138 0.29805878 0 1.3185153 2.9303247 291.72051
6000 1.0077497 0.25076216 0 1.2490642 2.6414909 291.72051
7000 0.94139392 0.25553029 0 1.1880986 2.5455354 291.72051
8000 0.99185449 0.20276353 0 1.1853194 2.3004842 291.72051
9000 0.98667899 0.19320088 0 1.1706297 2.3286929 291.72051
10000 0.8694539 0.30351063 0 1.1648134 2.8869823 291.72051
11000 0.91957626 0.26311283 0 1.1740681 2.482322 291.72051
12000 0.96816147 0.24842003 0 1.207505 2.5968204 291.72051
13000 0.99305932 0.27827402 0 1.2620234 2.6008086 291.72051
14000 0.96964013 0.32524077 0 1.2857905 2.7589889 291.72051
15000 1.0406234 0.27494524 0 1.3058128 2.9745583 291.72051
16000 1.0563876 0.30415531 0 1.3506393 2.9591999 291.72051
17000 1.1546609 0.26606543 0 1.4099014 2.6835151 291.72051
18000 1.1446667 0.23591973 0 1.3698552 2.5639461 291.72051
19000 1.0933319 0.32022608 0 1.403308 2.9400962 291.72051
20000 1.0496919 0.27302946 0 1.3128805 2.8111569 291.72051
21000 1.0045344 0.30920696 0 1.3043239 2.9781411 291.72051
22000 1.1738476 0.17013633 0 1.3329791 2.1044152 291.72051
23000 1.0772052 0.30975242 0 1.3768589 3.0931004 291.72051
24000 1.0736648 0.25699966 0 1.3205988 2.7170813 291.72051
25000 0.97012122 0.32820484 0 1.2892312 2.7960758 291.72051
26000 1.0135594 0.22519064 0 1.2292479 2.2619809 291.72051
27000 0.86643886 0.26495984 0 1.1232758 2.6357446 291.72051
28000 0.87485679 0.21153951 0 1.0781945 2.3944736 291.72051
29000 0.8794958 0.20903385 0 1.0802844 2.4996412 291.72051
30000 0.95021338 0.1785099 0 1.119815 2.1001022 291.72051
31000 0.89467667 0.30930983 0 1.1955989 2.7732651 291.72051
32000 0.9996451 0.27049753 0 1.260771 2.5230927 291.72051
33000 1.1456535 0.19262378 0 1.3275368 2.5191339 291.72051
34000 1.1172695 0.30009096 0 1.4068861 2.9083508 291.72051
35000 1.1782712 0.33658625 0 1.5038112 3.2710349 291.72051
36000 1.2175616 0.33888092 0 1.5450279 2.9095564 291.72051
37000 1.1251235 0.46373017 0 1.5783056 3.5548553 291.72051
38000 1.258536 0.33742417 0 1.5841613 2.9829523 291.72051
39000 1.1674319 0.35037031 0 1.5068575 3.4103837 291.72051
40000 1.1300951 0.30391857 0 1.4234191 2.9007945 291.72051
41000 1.0079916 0.33954008 0 1.3380817 2.7537688 291.72051
42000 0.98741084 0.28566374 0 1.2638176 2.7612619 291.72051
43000 0.97625215 0.22170786 0 1.1888077 2.4375962 291.72051
44000 0.93659924 0.23779606 0 1.1656147 2.4336161 291.72051
45000 0.95304289 0.25561996 0 1.1997281 2.6384297 291.72051
46000 1.0028816 0.2345278 0 1.2280074 2.0876811 291.72051
47000 0.93735189 0.28467325 0 1.2132375 2.7980605 291.72051
48000 0.94622747 0.24014997 0 1.1775066 2.307812 291.72051
49000 0.89706269 0.31167999 0 1.2003327 3.0336271 291.72051
50000 0.91583019 0.29328288 0 1.2005272 2.6667222 291.72051
Loop time of 9.10519 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.15942 (1.75087)
Neigh time (%) = 0.107759 (1.18349)
Comm time (%) = 5.86661 (64.4315)
Outpt time (%) = 0.052742 (0.579252)
Other time (%) = 2.91866 (32.0549)
Nlocal: 40 ave 43 max 37 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 36.75 ave 39 max 32 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 86.75 ave 97 max 75 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 347
Ave neighs/atom = 2.16875
Neighbor list builds = 5065
Dangerous builds = 0

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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