git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@285 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -3,7 +3,7 @@
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|||||||
dimension 2
|
dimension 2
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||||||
boundary s s p
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boundary s s p
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||||||
|
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atom_style atomic
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atom_style hybrid atomic
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neighbor 0.3 bin
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neighbor 0.3 bin
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||||||
neigh_modify delay 5
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neigh_modify delay 5
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||||||
|
|
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@ -46,7 +46,7 @@ set upper atom 5
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# initial velocities
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# initial velocities
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||||||
|
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||||||
temperature new mobile full
|
compute new mobile temp
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||||||
velocity mobile create 0.01 887723 temp new
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velocity mobile create 0.01 887723 temp new
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velocity upper set 0.0 0.02 0.0
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velocity upper set 0.0 0.02 0.0
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velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes
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velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes
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|||||||
@ -3,7 +3,7 @@
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dimension 2
|
dimension 2
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boundary p s p
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boundary p s p
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||||||
|
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atom_style atomic
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atom_style hybrid atomic
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neighbor 0.3 bin
|
neighbor 0.3 bin
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||||||
neigh_modify delay 5
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neigh_modify delay 5
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||||||
|
|
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@ -37,7 +37,7 @@ set upper atom 3
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# initial velocities
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# initial velocities
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temperature mobile flow full
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compute mobile flow temp
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velocity flow create 1.0 482748 temp mobile
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velocity flow create 1.0 482748 temp mobile
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fix 1 all nve
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fix 1 all nve
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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||||||
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|||||||
@ -3,7 +3,7 @@
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dimension 2
|
dimension 2
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boundary p s p
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boundary p s p
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||||||
|
|
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atom_style atomic
|
atom_style hybrid atomic
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||||||
neighbor 0.3 bin
|
neighbor 0.3 bin
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||||||
neigh_modify delay 5
|
neigh_modify delay 5
|
||||||
|
|
||||||
@ -37,7 +37,7 @@ set upper atom 3
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# initial velocities
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# initial velocities
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||||||
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temperature mobile flow full
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compute mobile flow temp
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velocity flow create 1.0 482748 temp mobile
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velocity flow create 1.0 482748 temp mobile
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fix 1 all nve
|
fix 1 all nve
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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@ -3,7 +3,7 @@
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dimension 2
|
dimension 2
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||||||
boundary p s p
|
boundary p s p
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||||||
|
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||||||
atom_style atomic
|
atom_style hybrid atomic
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||||||
neighbor 0.3 bin
|
neighbor 0.3 bin
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||||||
neigh_modify delay 5
|
neigh_modify delay 5
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||||||
|
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@ -59,7 +59,7 @@ set hi-fixed atom 4
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# initial velocities
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# initial velocities
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temperature new mobile partial 0 1 0
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compute new mobile temp/partial 0 1 0
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velocity mobile create 0.1 482748 temp new
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velocity mobile create 0.1 482748 temp new
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velocity hi set 1.0 0.0 0.0 sum yes
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velocity hi set 1.0 0.0 0.0 sum yes
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@ -3,7 +3,7 @@
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dimension 2
|
dimension 2
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||||||
boundary p s p
|
boundary p s p
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||||||
|
|
||||||
atom_style atomic
|
atom_style hybrid atomic
|
||||||
neighbor 0.3 bin
|
neighbor 0.3 bin
|
||||||
neigh_modify delay 5
|
neigh_modify delay 5
|
||||||
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|
||||||
@ -31,7 +31,7 @@ set lower atom 2
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# initial velocities
|
# initial velocities
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||||||
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temperature new mobile full
|
compute new mobile temp
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||||||
velocity mobile create 0.2 482748 temp new
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velocity mobile create 0.2 482748 temp new
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fix 1 all nve
|
fix 1 all nve
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fix 2 lower setforce 0.0 0.0 0.0
|
fix 2 lower setforce 0.0 0.0 0.0
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138
examples/meam/data.sic
Normal file
138
examples/meam/data.sic
Normal file
@ -0,0 +1,138 @@
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|
Position data for Silicon-Carbon system
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128 atoms
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2 atom types
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-6.00 5.97232152 xlo xhi
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-6.00 5.97232152 ylo yhi
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-6.00 5.97232152 zlo zhi
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|
Atoms
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1 2 -2.9378454 -4.4592615 -4.8109196
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2 2 5.6222143 -2.7335026 -1.7157569
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3 2 -2.6614623 -5.5431059 1.6353686
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4 2 -5.4326838 -4.6174577 5.9452279
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5 2 5.8679239 -0.1120535 -3.5839373
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6 2 -3.7174621 -0.6623311 -0.3714789
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7 2 -5.0724728 -2.5671623 4.4103461
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8 2 -3.3951436 0.9341126 4.9310702
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9 2 -5.4347593 1.9523767 -5.6180938
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10 2 -4.5884719 2.2904528 -1.0597739
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11 2 -5.9058662 0.6212406 2.0127574
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12 2 -4.7680660 0.1965740 4.3267764
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|
13 2 -5.4228882 5.2569673 -4.5162920
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|
14 2 -5.2683965 -5.9193658 -2.8648668
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|
15 2 -2.8610884 1.0484664 2.0299077
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|
16 2 -4.0711084 5.3133026 3.8009514
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|
17 2 -0.1947147 -4.1677696 -5.6950931
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|
18 2 -2.9892710 -3.1647368 -1.6173910
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|
19 2 -0.9129311 -4.3819066 -0.1601859
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20 2 -2.4513693 -5.2466501 4.8882912
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||||||
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21 2 -2.8879952 -0.1633446 -3.3401150
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||||||
|
22 1 -4.6738762 -1.3807254 -2.2946777
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|
23 2 -0.6973948 -1.4885343 0.6005156
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24 1 -2.7392164 -2.4774843 0.2387186
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||||||
|
25 2 -2.6551254 -2.7229952 2.6350264
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|
26 1 -3.4644263 -4.6028144 3.3817786
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||||||
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27 2 0.7227614 -2.0709446 2.9214737
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|
28 1 -2.1000577 -3.2131296 5.7273437
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29 2 -3.1057649 2.3204819 -2.2725622
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||||||
|
30 1 -2.2298751 0.7168389 -1.3107201
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||||||
|
31 2 -1.8698261 1.4006751 0.7265108
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||||||
|
32 1 -4.1103409 -0.7093340 1.9341753
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||||||
|
33 2 -0.3505581 3.2707182 -0.2880656
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||||||
|
34 1 -3.4045407 -1.4383961 4.3903527
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||||||
|
35 2 -3.0940529 1.4132478 -5.3635505
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||||||
|
36 1 -4.4560663 1.2072875 -3.7310176
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||||||
|
37 2 -2.6061002 4.6373499 -4.6903941
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||||||
|
38 1 -3.3477444 4.6768137 -2.6284678
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||||||
|
39 2 0.8121697 4.8602418 -4.6710946
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||||||
|
40 1 -2.5756922 3.3740738 -0.2136350
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||||||
|
41 2 -0.3867976 5.8745611 -2.1119905
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||||||
|
42 1 -1.6766249 1.3374292 3.8741477
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||||||
|
43 2 -0.8770613 3.3735941 4.3846975
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||||||
|
44 1 -1.8609254 3.3158245 -5.9786556
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||||||
|
45 1 -5.2732321 -4.6073253 -0.9581754
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||||||
|
46 1 -2.7888697 -5.6910152 -0.7922023
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||||||
|
47 1 -2.4717165 4.5801880 2.5083210
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||||||
|
48 1 -3.8819950 5.8456589 -5.7563384
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||||||
|
49 2 2.2314782 -2.7729214 -5.2356862
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||||||
|
50 2 0.2981976 -3.1385279 -3.1608167
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|
51 2 2.8810785 -3.4658695 -0.5823196
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||||||
|
52 2 0.2509625 -5.7595229 2.7389761
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||||||
|
53 2 -0.2934120 -0.8029431 -3.3698507
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||||||
|
54 1 -1.0075690 -2.0481922 -1.9419298
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||||||
|
55 2 2.0729069 1.4922441 -2.3898096
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||||||
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56 1 1.1110944 -3.2004208 0.9491078
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||||||
|
57 2 1.6774298 -0.7901860 2.5158773
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||||||
|
58 1 -0.8342297 -4.3342518 2.0971458
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||||||
|
59 2 3.2747406 -1.3107897 4.7884706
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||||||
|
60 1 1.7126246 -3.3691471 4.5581012
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||||||
|
61 2 0.4770605 1.7769008 -5.3339915
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||||||
|
62 1 0.2944391 0.5892781 -2.2030106
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63 2 2.2039275 3.1557557 -2.0276796
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64 1 -0.0404494 0.4767818 1.0396418
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|
65 2 1.1395867 2.3763443 2.3481007
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||||||
|
66 1 -0.9738374 -1.6325161 3.7538567
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||||||
|
67 2 -0.3291998 0.2996990 5.2770809
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||||||
|
68 1 -1.6185604 -0.3964274 -5.1771220
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||||||
|
69 2 2.5999949 -5.1977715 5.8230717
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||||||
|
70 1 -1.6270675 2.3210900 -3.6299941
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||||||
|
71 2 3.6532700 4.9282597 -5.4319276
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||||||
|
72 1 0.0788934 4.0241037 -2.5011530
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||||||
|
73 2 2.8556507 2.6168653 2.1125546
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||||||
|
74 1 0.9738989 2.6255364 4.3412121
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||||||
|
75 2 3.7452938 3.4521356 4.5946426
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||||||
|
76 1 2.0805182 4.7039015 5.3280260
|
||||||
|
77 1 -1.0324174 -5.8155041 -4.3265820
|
||||||
|
78 1 0.7622442 -4.3631629 -1.3156572
|
||||||
|
79 1 0.3263684 3.9937357 1.6172321
|
||||||
|
80 1 -0.4350105 -5.7997058 4.5959134
|
||||||
|
81 2 3.9161132 -4.6052788 -3.3191717
|
||||||
|
82 2 1.9240657 5.7345079 -1.9754251
|
||||||
|
83 2 -5.9794488 -4.2369359 1.8646522
|
||||||
|
84 2 4.3339975 -4.4845227 5.3737440
|
||||||
|
85 2 2.2755456 -0.6327737 -5.7931837
|
||||||
|
86 1 1.8728190 -1.5504906 -3.4560010
|
||||||
|
87 2 3.4558100 -1.1054068 -1.8333071
|
||||||
|
88 1 4.3788172 -1.9466494 -0.3284637
|
||||||
|
89 2 2.5999235 -3.7548996 2.5740569
|
||||||
|
90 1 3.9983910 -4.4856603 1.1968663
|
||||||
|
91 2 -5.7295580 -2.1475672 -5.9963645
|
||||||
|
92 1 4.2664051 -2.6988975 -5.8005478
|
||||||
|
93 2 4.5254685 2.2906832 -3.4765798
|
||||||
|
94 1 2.3603088 1.3416442 -4.4173836
|
||||||
|
95 2 4.7767057 1.4061217 -0.7524620
|
||||||
|
96 1 1.8072666 -0.7835973 -0.4581995
|
||||||
|
97 2 4.4745018 0.3736224 2.1068274
|
||||||
|
98 1 3.6081170 -1.7315713 2.4019053
|
||||||
|
99 2 4.6281423 -0.2865409 4.4756524
|
||||||
|
100 1 1.7975239 0.2893530 4.2330830
|
||||||
|
101 2 5.8341452 4.4986472 -5.9664541
|
||||||
|
102 1 3.2401308 4.1655227 -3.5070029
|
||||||
|
103 2 4.8720339 4.8709982 -2.3364366
|
||||||
|
104 1 3.5526476 1.2262752 0.6926826
|
||||||
|
105 2 -5.8173342 4.5420479 1.5578881
|
||||||
|
106 1 3.9683224 1.5441137 3.8284375
|
||||||
|
107 2 -5.5349308 1.9067049 3.7504113
|
||||||
|
108 1 4.4728615 2.6415574 -5.5952809
|
||||||
|
109 1 1.7000950 -4.8115440 -4.1953920
|
||||||
|
110 1 1.7221527 4.1878404 -0.3712681
|
||||||
|
111 1 3.9218156 4.5935583 1.3263407
|
||||||
|
112 1 3.1310195 -5.8922481 3.6001155
|
||||||
|
113 1 4.7558719 -2.2877771 -3.4742052
|
||||||
|
114 1 -5.5050300 -2.7027381 0.8748867
|
||||||
|
115 1 5.8418594 -4.6064370 3.8714113
|
||||||
|
116 1 -4.7516868 -3.1691984 -4.4099768
|
||||||
|
117 1 3.9404971 0.7188702 -2.2898786
|
||||||
|
118 1 -5.6869740 0.2042380 -0.1916738
|
||||||
|
119 1 5.8949589 -1.2422560 3.1201292
|
||||||
|
120 1 5.9675804 -0.0712572 5.8964022
|
||||||
|
121 1 -5.6208517 3.3600036 -2.9493510
|
||||||
|
122 1 5.2065263 3.4517912 -0.3800894
|
||||||
|
123 1 -4.6994522 2.5489583 1.8297431
|
||||||
|
124 1 -4.0758407 3.0726196 5.0647973
|
||||||
|
125 1 4.1587591 -5.0896820 -1.1443498
|
||||||
|
126 1 -4.6963753 -5.7429833 1.1357818
|
||||||
|
127 1 5.5994192 4.6887008 3.5948264
|
||||||
|
128 1 5.0988369 -5.3774409 -4.9051267
|
||||||
70
examples/meam/in.shear_meam
Normal file
70
examples/meam/in.shear_meam
Normal file
@ -0,0 +1,70 @@
|
|||||||
|
# 3d metal shear simulation with MEAM potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 &
|
||||||
|
origin 0.5 0 0
|
||||||
|
create_atoms 1
|
||||||
|
|
||||||
|
pair_style meam
|
||||||
|
pair_coeff * * library.meam Ni4 ni.meam Ni4 Ni4 Ni4
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
group upper region upper
|
||||||
|
group boundary union lower upper
|
||||||
|
group mobile subtract all boundary
|
||||||
|
|
||||||
|
set lower atom 2
|
||||||
|
set upper atom 3
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
#region void cylinder z 8 5 2.5 INF INF
|
||||||
|
#delete_atoms region void
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
dump 1 all atom 10 dump.shear
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
22
examples/meam/in.sic
Normal file
22
examples/meam/in.sic
Normal file
@ -0,0 +1,22 @@
|
|||||||
|
# Test of MEAM potential for Si-C system
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
read_data data.sic
|
||||||
|
|
||||||
|
pair_style meam
|
||||||
|
pair_coeff * * library.meam Si C sic.meam Si C
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 10
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
thermo 10
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
run 100
|
||||||
|
|
||||||
|
|
||||||
162
examples/meam/library.meam
Normal file
162
examples/meam/library.meam
Normal file
@ -0,0 +1,162 @@
|
|||||||
|
# meam data from vax files fcc,bcc,dia 11/4/92
|
||||||
|
# elt lat z ielement atwt
|
||||||
|
# alpha b0 b1 b2 b3 alat esub asub
|
||||||
|
# t0 t1 t2 t3 rozero ibar
|
||||||
|
|
||||||
|
'Sn5' 'dia' 4. 50 118.
|
||||||
|
5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00
|
||||||
|
1.0 2.00 5.756 -0.30 1. 0
|
||||||
|
'Sn' 'dia' 4. 50 118.
|
||||||
|
5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12
|
||||||
|
1.0 3.0 5.707 +0.30 1. 0
|
||||||
|
'Cu' 'fcc' 12. 29 63.54
|
||||||
|
5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07
|
||||||
|
1.0 3.13803254 2.49438711 2.95269237 1. 0
|
||||||
|
'Ag' 'fcc' 12. 47 107.870
|
||||||
|
5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06
|
||||||
|
1.0 5.54097609 2.45015783 1.28843988 1. 0
|
||||||
|
'Au' 'fcc' 12. 79 196.967
|
||||||
|
6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04
|
||||||
|
1.0 1.58956328 1.50776392 2.60609758 1. 0
|
||||||
|
'Ni1' 'fcc' 12. 28 58.71
|
||||||
|
4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
|
||||||
|
1.0 3.57 1.60 3.70 1.0 0
|
||||||
|
'Ni2' 'fcc' 12. 28 58.71
|
||||||
|
4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
|
||||||
|
1.0 3.57 1.60 3.70 1.0 3
|
||||||
|
'Ni3' 'fcc' 12. 28 58.71
|
||||||
|
4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
|
||||||
|
1.0 3.57 1.60 3.70 1.0 3
|
||||||
|
'Ni4' 'fcc' 12. 28 58.71
|
||||||
|
4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
|
||||||
|
1.0 3.57 1.60 3.70 1.0 0
|
||||||
|
'Ni' 'fcc' 12. 28 58.71
|
||||||
|
4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
|
||||||
|
1.0 1.692 4.987 3.683 1.0 1
|
||||||
|
'Nix' 'fcc' 12. 28 58.71
|
||||||
|
4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
|
||||||
|
1.0 0.00 0.000 3.683 1.0 1
|
||||||
|
'Ni' 'fcc' 12. 28 58.71
|
||||||
|
4.99 3.25 0.80 4 1.50 3.52 4.45 1.07
|
||||||
|
1.0 -4.052 13.14 3.786 1.0 1
|
||||||
|
'Pd' 'fcc' 12. 46 106.4
|
||||||
|
6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01
|
||||||
|
1.0 2.33573516 1.38343023 4.47989049 1. 0
|
||||||
|
'Pt' 'fcc' 12. 78 195.09
|
||||||
|
6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04
|
||||||
|
1.0 2.73335406 -1.3759593 3.29322278 1. 0
|
||||||
|
'Al' 'fcc' 12. 13 26.9815
|
||||||
|
4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07
|
||||||
|
1.0 -1.78 -2.21 8.01 0.6 0
|
||||||
|
'Al' 'fcc' 12. 13 26.9815
|
||||||
|
4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09
|
||||||
|
1.0 -0.251 -3.450 8.298 0.6 1
|
||||||
|
'Al' 'fcc' 12. 13 26.9815
|
||||||
|
4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09
|
||||||
|
1.0 -0.808 -2.614 8.298 0.6 1
|
||||||
|
'Pb' 'fcc' 12. 82 207.19
|
||||||
|
6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01
|
||||||
|
1.0 2.74022352 3.06323991 1.2 1. 0
|
||||||
|
'Rh' 'fcc' 12. 45 102.905
|
||||||
|
6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05
|
||||||
|
1.0 2.9900 4.60231784 4.8 1. 0
|
||||||
|
'Ir' 'fcc' 12. 77 192.2
|
||||||
|
6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05
|
||||||
|
1.0 1.50000 8.09942666 4.8 1. 0
|
||||||
|
'Li' 'bcc' 8. 3 6.939
|
||||||
|
2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87
|
||||||
|
1.0 0.26395017 0.44431129 -0.2 1. 0
|
||||||
|
'Na' 'bcc' 8. 11 22.9898
|
||||||
|
3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9
|
||||||
|
1.0 3.55398839 0.68807569 -0.2 1. 0
|
||||||
|
'K' 'bcc' 8. 19 39.102
|
||||||
|
3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92
|
||||||
|
1.0 5.09756981 0.69413264 -0.2 1. 0
|
||||||
|
'V' 'bcc' 8. 23 50.942
|
||||||
|
4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1
|
||||||
|
1.0 4.20161301 4.09946561 -1 1. 0
|
||||||
|
'Nb' 'bcc' 8. 41 92.906
|
||||||
|
4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1
|
||||||
|
1.0 3.75762849 3.82514598 -1 1. 0
|
||||||
|
'Ta' 'bcc' 8. 73 180.948
|
||||||
|
4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99
|
||||||
|
1.0 6.08617812 3.35255804 -2.9 1. 0
|
||||||
|
'Cr' 'bcc' 8. 24 51.996
|
||||||
|
5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94
|
||||||
|
1.0 -0.207535 12.2600006 -1.9 1. 0
|
||||||
|
'Mo' 'bcc' 8. 42 95.94
|
||||||
|
5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99
|
||||||
|
1.0 3.47727181 9.48582009 -2.9 1. 0
|
||||||
|
'W' 'bcc' 8. 74 183.85
|
||||||
|
5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98
|
||||||
|
1.0 3.16353338 8.24586928 -2.7 1. 0
|
||||||
|
'WL' 'bcc' 8 74 183.85
|
||||||
|
5.6831 6.54 1 1 1 3.1639 8.66 0.4
|
||||||
|
1 -0.6 0.3 -8.7 1 3
|
||||||
|
'Fe' 'bcc' 8. 26 55.847
|
||||||
|
5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89
|
||||||
|
1.0 5.13579244 4.12042448 -2.7 1. 0
|
||||||
|
'Si' 'dia' 4. 14 28.086
|
||||||
|
4.87 4.8 4.8 4.8 4.8 5.431 4.63 1.
|
||||||
|
1.0 3.30 5.105 -0.80 1. 1
|
||||||
|
'Si97' 'dia' 4. 14 28.086
|
||||||
|
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
|
||||||
|
1.0 3.13 4.47 -1.80 2.05 0
|
||||||
|
'Si92' 'dia' 4. 14 28.086
|
||||||
|
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
|
||||||
|
1.0 3.13 4.47 -1.80 2.35 0
|
||||||
|
'Six' 'dia' 4 14 28.086
|
||||||
|
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
|
||||||
|
1.0 2.05 4.47 -1.8 2.05 0
|
||||||
|
'Sixb' 'dia' 4 14 28.086
|
||||||
|
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
|
||||||
|
1.0 2.05 4.47 -1.8 2.5 0
|
||||||
|
'Mg' 'hcp' 12. 12 24.305
|
||||||
|
5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11
|
||||||
|
1.0 8.00 04.1 -02.0 1.0 0
|
||||||
|
'C' 'dia' 4. 6 12.0111
|
||||||
|
4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000
|
||||||
|
1.0 5.0 9.34 -1.00 2.25 1
|
||||||
|
'C' 'dia' 4. 6 12.0111
|
||||||
|
4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278
|
||||||
|
1.0 15. 2.09 -6.00 2.5 1
|
||||||
|
'C' 'dia' 4. 6 12.0111
|
||||||
|
4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
|
||||||
|
1.0 10.5 1.54 -8.75 3.2 1
|
||||||
|
'C' 'dia' 4. 6 12.0111
|
||||||
|
4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00
|
||||||
|
1.0 10.3 1.54 -8.80 2.5 1
|
||||||
|
'C' 'dia' 4. 6 12.0111
|
||||||
|
4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061
|
||||||
|
1.0 15.0 1.74 -8.00 2.5 1
|
||||||
|
'C' 'dia' 4. 6 12.0111
|
||||||
|
4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
|
||||||
|
1.0 10.5 1.54 -8.75 3.2 1
|
||||||
|
'h' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27
|
||||||
|
1.0 0.19 0.00 0.00 20.00 0
|
||||||
|
'h' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00
|
||||||
|
1.0 -0.60 -0.80 -0.0 01.0 1
|
||||||
|
'H' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
|
||||||
|
1.0 0.20 -0.10 0.0 0.5 0
|
||||||
|
'H' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00
|
||||||
|
1.0 -0.5 -1.00 0.0 0.15 1
|
||||||
|
'H' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00
|
||||||
|
1.0 -0.60 -0.80 -0.0 01.0 2
|
||||||
|
'Hni' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
|
||||||
|
1.0 0.2 -0.1 0.0 0.5 0
|
||||||
|
'Hni' 'dim' 1. 1 1.0079
|
||||||
|
2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4
|
||||||
|
1.0 0.2 6.0 0.0 22.8 0
|
||||||
|
'Vac' 'fcc' 12. 1 1.
|
||||||
|
0 0 0.0 0 0.0 1E+08 0 1
|
||||||
|
0 0 0 0 1. 0
|
||||||
|
'zz' 'zzz' 99. 1 1.
|
||||||
|
0 0 0.0 0 0.0 0. 0. 0.
|
||||||
|
0 0 0 0 1. 0
|
||||||
|
|
||||||
2
examples/meam/ni.meam
Normal file
2
examples/meam/ni.meam
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
rc = 4.0
|
||||||
|
delr = 0.1
|
||||||
11
examples/meam/sic.meam
Normal file
11
examples/meam/sic.meam
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
lattce(1,2) = 'dia'
|
||||||
|
Ec(1,2) = 6.4325
|
||||||
|
alpha(1,2) = 4.37
|
||||||
|
re(1,2) = 1.8878
|
||||||
|
rho0(2) = 2.25
|
||||||
|
rc = 4.0
|
||||||
|
delr = 0.1
|
||||||
|
Cmax(1,2,1) = 4.0
|
||||||
|
Cmax(1,2,2) = 4.0
|
||||||
|
Cmax(2,2,1) = 4.0
|
||||||
|
Cmax(1,1,2) = 4.0
|
||||||
@ -3,7 +3,7 @@
|
|||||||
dimension 2
|
dimension 2
|
||||||
boundary p s p
|
boundary p s p
|
||||||
|
|
||||||
atom_style atomic
|
atom_style hybrid atomic
|
||||||
neighbor 0.3 bin
|
neighbor 0.3 bin
|
||||||
neigh_modify delay 5
|
neigh_modify delay 5
|
||||||
|
|
||||||
@ -37,7 +37,7 @@ set upper atom 3
|
|||||||
|
|
||||||
# initial velocities
|
# initial velocities
|
||||||
|
|
||||||
temperature mobile flow full
|
compute mobile flow temp
|
||||||
velocity flow create 1.0 482748 temp mobile
|
velocity flow create 1.0 482748 temp mobile
|
||||||
fix 1 all nve
|
fix 1 all nve
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
units metal
|
units metal
|
||||||
boundary s s p
|
boundary s s p
|
||||||
|
|
||||||
atom_style atomic
|
atom_style hybrid atomic
|
||||||
lattice fcc 3.52
|
lattice fcc 3.52
|
||||||
region box block 0 16.0 0 10.0 0 2.828427
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
create_box 3 box
|
create_box 3 box
|
||||||
@ -35,8 +35,8 @@ set upper atom 3
|
|||||||
|
|
||||||
# temp controllers
|
# temp controllers
|
||||||
|
|
||||||
temperature new3d mobile full
|
compute new3d mobile temp
|
||||||
temperature new2d mobile partial 0 1 1
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
# equilibrate
|
# equilibrate
|
||||||
|
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
units metal
|
units metal
|
||||||
boundary s s p
|
boundary s s p
|
||||||
|
|
||||||
atom_style atomic
|
atom_style hybrid atomic
|
||||||
lattice fcc 3.52
|
lattice fcc 3.52
|
||||||
region box block 0 16.0 0 10.0 0 2.828427
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
create_box 3 box
|
create_box 3 box
|
||||||
@ -35,8 +35,8 @@ delete_atoms region void
|
|||||||
|
|
||||||
# temp controllers
|
# temp controllers
|
||||||
|
|
||||||
temperature new3d mobile full
|
compute new3d mobile temp
|
||||||
temperature new2d mobile partial 0 1 1
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
# equilibrate
|
# equilibrate
|
||||||
|
|
||||||
|
|||||||
Reference in New Issue
Block a user