82 lines
5.0 KiB
YAML
82 lines
5.0 KiB
YAML
---
|
|
lammps_version: 10 Feb 2021
|
|
date_generated: Fri Feb 26 23:09:59 2021
|
|
epsilon: 5e-14
|
|
prerequisites: ! |
|
|
atom full
|
|
fix wall/lj1043
|
|
pre_commands: ! |
|
|
boundary p f p
|
|
post_commands: ! |
|
|
fix move all nve
|
|
fix test solute wall/lj1043 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
|
|
fix_modify test virial yes
|
|
input_file: in.fourmol
|
|
natoms: 29
|
|
run_stress: ! |2-
|
|
0.0000000000000000e+00 -2.6193298572154652e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
global_scalar: -21.0862098649006
|
|
global_vector: ! |-
|
|
2 0 -57.92496787419014
|
|
run_pos: ! |2
|
|
1 -2.7044985531646820e-01 2.4925110873587433e+00 -1.6698786670029320e-01
|
|
2 3.0995988119031520e-01 2.9684930337266713e+00 -8.5459207531887627e-01
|
|
3 -7.0396587062835758e-01 1.2305988750521513e+00 -6.2776492180014976e-01
|
|
4 -1.5818161648716458e+00 1.4837384109964868e+00 -1.2538714954222747e+00
|
|
5 -9.0719639609271385e-01 9.2652247785040887e-01 3.9954265726827870e-01
|
|
6 2.4831736539855687e-01 2.8313053945826178e-01 -1.2314233766965081e+00
|
|
7 3.4143527551923597e-01 -2.2646549455689901e-02 -2.5292291417634853e+00
|
|
8 1.1743552212562527e+00 -4.8863228209498877e-01 -6.3783433103189779e-01
|
|
9 1.3800524231126152e+00 -2.5274721047368764e-01 2.8353985888332650e-01
|
|
10 2.0510765220775546e+00 -1.4604063740188045e+00 -9.8323745082978931e-01
|
|
11 1.7878031944467787e+00 -1.9921863272987963e+00 -1.8890602447641682e+00
|
|
12 3.0063007039905769e+00 -4.9013350500662123e-01 -1.6231898107622731e+00
|
|
13 4.0515402959211180e+00 -8.9202011606743281e-01 -1.6400005529931032e+00
|
|
14 2.6066963345588801e+00 -4.1789253965837742e-01 -2.6634003608831791e+00
|
|
15 2.9695287185950021e+00 5.5422613164404289e-01 -1.2342022021861041e+00
|
|
16 2.6747029695343909e+00 -2.4124119054725410e+00 -2.3435746149363574e-02
|
|
17 2.2153577785460667e+00 -2.0897985187168935e+00 1.1963150794572694e+00
|
|
18 2.1369701703967277e+00 3.0158507413882969e+00 -3.5179348337043890e+00
|
|
19 1.5355837136080526e+00 2.6255292355399527e+00 -4.2353987779868030e+00
|
|
20 2.7727573003156438e+00 3.6923910440733874e+00 -3.9330842459561608e+00
|
|
21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795304e+00
|
|
22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
|
|
23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
|
|
24 2.0689243582297880e+00 3.1513346907590263e+00 3.1550389754646102e+00
|
|
25 1.3045351331231114e+00 3.2665125706015692e+00 2.5111855256979205e+00
|
|
26 2.5809237402688461e+00 4.0117602605489395e+00 3.2212060529060182e+00
|
|
27 -1.9611343130365642e+00 -4.3563411931389053e+00 2.1098293115535300e+00
|
|
28 -2.7473562684518917e+00 -4.0200819932392156e+00 1.5830052163438402e+00
|
|
29 -1.3126000191361171e+00 -3.5962518039488875e+00 2.2746342468740517e+00
|
|
run_vel: ! |2
|
|
1 8.1841315880303335e-03 1.7803126895942198e-02 4.7331827922337359e-03
|
|
2 5.2872718449612950e-03 1.2374845186539878e-02 -1.2926815487313702e-03
|
|
3 -8.1923356344707227e-03 -1.2836076371449581e-02 -4.0802120257198661e-03
|
|
4 -3.7702504525868805e-03 -6.5770071693563928e-03 -1.1192307261460145e-03
|
|
5 -1.1019314598888658e-02 -9.8875815536224806e-03 -2.8400036285674505e-03
|
|
6 -3.9676375881725769e-02 4.6817794264105546e-02 3.7148459335980842e-02
|
|
7 9.1033721861779292e-04 -1.0128519145692703e-02 -5.1568252024849173e-02
|
|
8 7.9064677253038868e-03 -3.3507160527491073e-03 3.4557092147681955e-02
|
|
9 1.5644180391877055e-03 3.7365541678626712e-03 1.5047408804261555e-02
|
|
10 2.9201446833887625e-02 -2.9249578624510289e-02 -1.5018077456724527e-02
|
|
11 -4.7835961445442414e-03 -3.7481385222819055e-03 -2.3464104173434820e-03
|
|
12 2.2696452996842312e-03 -3.4774161943199928e-04 -3.0640770808192273e-03
|
|
13 2.7531740494769058e-03 5.8171061592074925e-03 -7.9467454165776268e-04
|
|
14 3.5246182465802542e-03 -5.7939995652885696e-03 -3.9478431249656059e-03
|
|
15 -1.8547943156104738e-03 -5.8554730115298621e-03 6.2938484995065241e-03
|
|
16 1.8681499996467923e-02 -1.3262466236792605e-02 -4.5638651453944704e-02
|
|
17 -1.2896269944808334e-02 9.7527664731510994e-03 3.7296535379994826e-02
|
|
18 -8.0065797973686084e-04 -8.6270468072803454e-04 -1.4483040337931771e-03
|
|
19 1.2452390822638691e-03 -2.5061097069508046e-03 7.2998631034517326e-03
|
|
20 3.5930057841485402e-03 3.6938851585669543e-03 3.2322732198995820e-03
|
|
21 -1.4689219756959034e-03 -2.7352107824532801e-04 7.0581625180879902e-04
|
|
22 -7.0694199165144897e-03 -4.2577148692717545e-03 2.8079117911321429e-04
|
|
23 6.0446963236685291e-03 -1.4000131545098722e-03 2.5819754799379616e-03
|
|
24 3.1926365397474005e-04 -9.9445658202602602e-04 1.4999993258874643e-04
|
|
25 1.3789749306342510e-04 -4.4335894521738721e-03 -8.1808145883526960e-04
|
|
26 2.0485903990643661e-03 2.7813358651652739e-03 4.3245727088377832e-03
|
|
27 4.5604120120843627e-04 -1.0305523087271514e-03 2.1188058621237149e-04
|
|
28 -6.2544520875665892e-03 1.4127711143723774e-03 -1.8429821873498409e-03
|
|
29 6.4110631505239705e-04 3.1273432706974765e-03 3.7253671111164882e-03
|
|
...
|