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|
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:03 2021
epsilon: 1e-14
prerequisites: ! |
pair meam/sw/spline
pre_commands: ! |
echo screen
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
atom_modify map array
units metal
lattice diamond 5.43
region box block 0 2 0 2 0 2
create_box 1 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 29.0
velocity all create 100 4534624 loop geom
post_commands: ! ""
input_file: in.empty
pair_style: meam/sw/spline
pair_coeff: ! |
* * Si.b.meam.sw.spline Si
extract: ! ""
natoms: 64
init_vdwl: -110.468577308835
init_coul: 0
init_stress: ! |2-
2.0342092779841650e+02 2.9353890615210491e+02 1.9138584169384231e+02 -1.3797329301045073e+02 6.0306018863011829e+01 1.2377595362950453e+02
init_forces: ! |2
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2 4.9498134298370466e-01 -4.8711972803905459e+00 1.9841873228328510e+00
3 -2.2604016428394664e+00 -2.3773175770601909e+00 -4.7907075017529648e+00
4 1.3198738000680255e+01 -1.3577671743256937e+01 1.6136271940741899e+01
5 1.3902528433647081e+01 1.1756623545348988e+01 1.8280754013108911e+01
6 6.8901540190015753e+00 5.2819576857359163e-01 -7.8675982110956089e-01
7 4.3967551798115430e+01 -4.9117468284031069e+01 -4.6363366102651781e+01
8 -3.1836191663317337e-01 3.0883879768115423e+00 -5.1097052576388817e+00
9 -2.7908068855958064e+00 7.7050982801788672e+00 3.2330955564482178e+00
10 -5.7249949603241612e+00 -2.2680807026413912e+00 -1.2451606782165879e-01
11 -1.9879293598329475e+00 -5.8832854828991987e-01 2.0392314122323150e+00
12 7.0064742872897612e-01 1.5300407641809619e+00 1.9000606332983492e+00
13 2.8830277529522497e+00 -5.0376828573060344e+00 -4.5641123318483308e+00
14 -3.5641086637719632e-01 3.3316973827322767e+00 1.5520247413460666e+00
15 3.0195673029305787e+00 -1.1370113697966344e+00 1.9231351239885948e+00
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55 4.1215698722609977e+00 1.8763276909679188e-03 -2.3728054463263124e+00
56 -6.0442642446931147e+00 -2.8689617852051787e+00 -3.0019651755639689e+00
57 2.1401151485932792e+00 -1.2229191196896019e+00 4.8698905173700258e+00
58 -9.7025892151733117e+00 7.3623122638373237e+00 1.0736672663939244e+01
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60 6.6878116992399157e+00 -1.4070238165554530e+01 2.9727739780104184e+01
61 1.2492349457611645e+01 -1.3371823784683157e+01 -5.5022361108002711e+00
62 3.3475883989333277e+00 1.8378592752954344e+00 -7.1680291906892242e+00
63 -7.7783175923354015e+00 3.7799886336365374e+00 1.0295328521877045e+00
64 3.7357026805307170e+00 -1.3007690662030017e+01 -6.0208957069512170e+00
run_vdwl: -111.226309291836
run_coul: 0
run_stress: ! |2-
2.0268172075658492e+02 2.9202363331200354e+02 1.9043000043817165e+02 -1.3707745415338965e+02 6.0598083239028021e+01 1.2285776451761184e+02
run_forces: ! |2
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2 5.0023309040456532e-01 -4.8629821346591795e+00 1.9764637802294918e+00
3 -2.2677377931427651e+00 -2.3823794887731360e+00 -4.7863635818250927e+00
4 1.3113686584152981e+01 -1.3489592055692098e+01 1.6008105019735645e+01
5 1.3949850627612765e+01 1.1802431751261093e+01 1.8335073239201932e+01
6 6.8700059599304835e+00 5.4632722241298493e-01 -7.7579366725791987e-01
7 4.3275509857286906e+01 -4.8188171188196151e+01 -4.5485997882690398e+01
8 -3.1267253007980922e-01 3.0619466279952148e+00 -5.0916203779899440e+00
9 -2.7680038664874678e+00 7.7108153646655655e+00 3.2031965356030496e+00
10 -5.7499642075322877e+00 -2.2513095203424780e+00 -1.4961892415499414e-01
11 -1.9770455308916988e+00 -6.0859736334867121e-01 2.0310691193888224e+00
12 6.9143091304328874e-01 1.5362150617603580e+00 1.9105458106096598e+00
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63 -7.7828693881668114e+00 3.8094361085430393e+00 1.0129025465982244e+00
64 3.7000596982734959e+00 -1.2966233196575327e+01 -5.9930155597749764e+00
...
|
