forked from lijiext/lammps
77 lines
4.8 KiB
YAML
77 lines
4.8 KiB
YAML
---
|
|
lammps_version: 21 Jul 2020
|
|
date_generated: Tue Aug 11 20:59:48 202
|
|
epsilon: 2e-13
|
|
prerequisites: ! |
|
|
atom full
|
|
fix aveforce
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
fix move all nve
|
|
fix test solute aveforce 0.0 -0.1 0.1
|
|
input_file: in.fourmol
|
|
natoms: 29
|
|
global_vector: ! |-
|
|
3 0.030693239277496787 0.026836713504508225 -0.017872771454378267
|
|
run_pos: ! |2
|
|
1 -2.7837937276378577e-01 2.4738323337395633e+00 -1.7244628118937513e-01
|
|
2 3.0739712238693778e-01 2.9607606438663985e+00 -8.4971558628080046e-01
|
|
3 -6.9690101126084858e-01 1.2472621905952943e+00 -6.2300348438124675e-01
|
|
4 -1.5790176115308630e+00 1.4890051885382072e+00 -1.2569330199852327e+00
|
|
5 -8.9737740636582297e-01 9.3716922702553496e-01 4.0243602458027911e-01
|
|
6 2.9350792503004042e-01 2.2973704675580464e-01 -1.2827110266930783e+00
|
|
7 3.3997804713002810e-01 -1.0668179410931006e-02 -2.4648504997159280e+00
|
|
8 1.1649000306414594e+00 -4.8538782401639990e-01 -6.7628963324595071e-01
|
|
9 1.3802414668448064e+00 -2.5900562603021171e-01 2.7102062739419147e-01
|
|
10 2.0194286609797985e+00 -1.4274129376624451e+00 -9.6779510337284758e-01
|
|
11 1.7922388743932793e+00 -1.9901831169119615e+00 -1.8898772827854291e+00
|
|
12 3.0051950803427370e+00 -4.9053937459745156e-01 -1.6214531896525444e+00
|
|
13 4.0528786674689306e+00 -8.9433183344016831e-01 -1.6399905570763349e+00
|
|
14 2.6030389141568233e+00 -4.1604937323184987e-01 -2.6632873866075890e+00
|
|
15 2.9669715603426763e+00 5.5696161645207065e-01 -1.2373368321417231e+00
|
|
16 2.6515621187465719e+00 -2.3967182309150830e+00 3.5904361799912736e-02
|
|
17 2.2323104172823971e+00 -2.1015643262334032e+00 1.1508699165079972e+00
|
|
18 2.1369701683126636e+00 3.0158507352292498e+00 -3.5179348302759084e+00
|
|
19 1.5355837134891335e+00 2.6255292349555996e+00 -4.2353987775907820e+00
|
|
20 2.7727573004960764e+00 3.6923910448057331e+00 -3.9330842458523567e+00
|
|
21 4.9040128097611282e+00 -4.0752348192998742e+00 -3.6210314741040888e+00
|
|
22 4.3582355555035486e+00 -4.2126119428105140e+00 -4.4612844198387114e+00
|
|
23 5.7439382850855170e+00 -3.5821957939653362e+00 -3.8766361297558971e+00
|
|
24 2.0689243589260014e+00 3.1513346914908205e+00 3.1550389767665203e+00
|
|
25 1.3045351340666116e+00 3.2665125708708889e+00 2.5111855275754800e+00
|
|
26 2.5809237403634482e+00 4.0117602606068141e+00 3.2212060530163864e+00
|
|
27 -1.9611343134182779e+00 -4.3563411935660996e+00 2.1098293111593480e+00
|
|
28 -2.7473562684449138e+00 -4.0200819932443128e+00 1.5830052163349162e+00
|
|
29 -1.3126000190352287e+00 -3.5962518039727378e+00 2.2746342468394127e+00
|
|
run_vel: ! |2
|
|
1 7.7878588734526198e-04 5.8382345680427130e-04 -2.1588360870901697e-04
|
|
2 2.7133298635754447e-03 4.6080941432587817e-03 3.6012143490662431e-03
|
|
3 -1.2735533433080959e-03 1.6040104178824128e-03 -3.2928787663304100e-04
|
|
4 -9.2790908405729388e-04 -1.2743370998098266e-03 -4.0998381156616033e-03
|
|
5 -1.1797079389975749e-03 7.3369545190079568e-04 8.9682557646519266e-05
|
|
6 -3.0901428918666851e-04 1.2686815717087763e-03 8.0263701588449308e-04
|
|
7 -1.1028454231743601e-04 -7.7279598321444340e-04 -7.6700101339104750e-04
|
|
8 3.9071065119356116e-04 -8.2032217860919109e-04 1.5725797910453806e-04
|
|
9 1.2479299632287711e-03 -2.6813940130008974e-03 1.1324196703928796e-03
|
|
10 4.5021559737281377e-04 4.8844497171634344e-04 -2.2646836122846916e-04
|
|
11 -3.6939982362589797e-04 -1.5494557630536987e-03 -2.8969796085021034e-03
|
|
12 1.0852092126307005e-03 -6.5651598379105566e-04 -1.2902212798795269e-03
|
|
13 4.0758327867858645e-03 3.4838016716369673e-03 -7.6258549719693985e-04
|
|
14 -1.3799533732466697e-04 -4.0861534316170862e-03 -3.9126867377128425e-03
|
|
15 -4.3297938711093853e-03 -3.2008147343211384e-03 3.2244512840176650e-03
|
|
16 -9.6589991406029584e-05 -5.0702273154864109e-04 1.5014598698974305e-03
|
|
17 6.5701621273287663e-04 3.6121026772938211e-04 8.4012943587149819e-04
|
|
18 -8.0066194144632968e-04 -8.6271665406919022e-04 -1.4482973852517659e-03
|
|
19 1.2452388413347042e-03 -2.5061108560376941e-03 7.2998638677115694e-03
|
|
20 3.5930058301559932e-03 3.6938856643002412e-03 3.2322734436995241e-03
|
|
21 -1.4689171694767468e-03 -2.7352531122827996e-04 7.0581004752321775e-04
|
|
22 -7.0694198156340390e-03 -4.2577150557873162e-03 2.8079073381937999e-04
|
|
23 6.0446966473114254e-03 -1.4000132185293601e-03 2.5819751444891522e-03
|
|
24 3.1926504097853274e-04 -9.9445515850083571e-04 1.5000252605154639e-04
|
|
25 1.3789938296094050e-04 -4.4335889216404701e-03 -8.1807768663880035e-04
|
|
26 2.0485906001141111e-03 2.7813359981121301e-03 4.3245729315533402e-03
|
|
27 4.5604045866279167e-04 -1.0305531425500631e-03 2.1187980949232823e-04
|
|
28 -6.2544520799773665e-03 1.4127711082282343e-03 -1.8429822100198981e-03
|
|
29 6.4110649930657559e-04 3.1273432105699108e-03 3.7253670414334056e-03
|
|
...
|