75 lines
4.7 KiB
YAML
75 lines
4.7 KiB
YAML
---
|
|
lammps_version: 10 Feb 2021
|
|
date_generated: Fri Feb 26 23:09:54 2021
|
|
epsilon: 5e-12
|
|
prerequisites: ! |
|
|
atom full
|
|
fix lineforce
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
fix move all nve
|
|
fix test solute lineforce 0.2 -0.2 0.0
|
|
input_file: in.fourmol
|
|
natoms: 29
|
|
run_pos: ! |2
|
|
1 -2.8353666918474085e-01 2.4789954021539908e+00 -1.7245219279414484e-01
|
|
2 3.0850772211005462e-01 2.9596702157478862e+00 -8.4973624579030649e-01
|
|
3 -6.9154139084899435e-01 1.2419093013965214e+00 -6.2301037840695084e-01
|
|
4 -1.5777219980722552e+00 1.4877297466842043e+00 -1.2569536794947382e+00
|
|
5 -8.9686176133721041e-01 9.3667375360152727e-01 4.0241536507077341e-01
|
|
6 2.4187643018172986e-01 2.8137527281719688e-01 -1.2827179207187822e+00
|
|
7 3.4888968696070871e-01 -1.9574766140810270e-02 -2.4648556750396611e+00
|
|
8 1.1700700116485798e+00 -4.9055203303004813e-01 -6.7629554485072030e-01
|
|
9 1.3769323892363057e+00 -2.5567637681710637e-01 2.7099996788468578e-01
|
|
10 2.0526081046054685e+00 -1.4605856500750340e+00 -9.6780199739855188e-01
|
|
11 1.7911209497442566e+00 -1.9890450206583337e+00 -1.8898979422949340e+00
|
|
12 3.0055690902342054e+00 -4.9090665327583782e-01 -1.6214600836782489e+00
|
|
13 4.0510600872445934e+00 -8.9249308161122709e-01 -1.6400112165858416e+00
|
|
14 2.6058091627026663e+00 -4.1879945017308817e-01 -2.6633080461170948e+00
|
|
15 2.9696270360512345e+00 5.5432631234811802e-01 -1.2373574916512289e+00
|
|
16 2.6751050508359362e+00 -2.4202544317913657e+00 3.5897467774208235e-02
|
|
17 2.2147336796985106e+00 -2.0839825355487163e+00 1.1508647411842645e+00
|
|
18 2.1369701668211705e+00 3.0158507354092841e+00 -3.5179348300192350e+00
|
|
19 1.5355837133162105e+00 2.6255292349750459e+00 -4.2353987775013850e+00
|
|
20 2.7727573004706496e+00 3.6923910448203534e+00 -3.9330842458549418e+00
|
|
21 4.9040128085316370e+00 -4.0752348182698377e+00 -3.6210314723588679e+00
|
|
22 4.3582355554781591e+00 -4.2126119427718338e+00 -4.4612844197357928e+00
|
|
23 5.7439382850104428e+00 -3.5821957939485429e+00 -3.8766361296721872e+00
|
|
24 2.0689243588423927e+00 3.1513346915841480e+00 3.1550389769341858e+00
|
|
25 1.3045351340377842e+00 3.2665125710540139e+00 2.5111855277442325e+00
|
|
26 2.5809237403652370e+00 4.0117602606236726e+00 3.2212060530288817e+00
|
|
27 -1.9611343133872607e+00 -4.3563411934982685e+00 2.1098293112403503e+00
|
|
28 -2.7473562684628376e+00 -4.0200819932583673e+00 1.5830052163452122e+00
|
|
29 -1.3126000190823151e+00 -3.5962518040270703e+00 2.2746342468932106e+00
|
|
run_vel: ! |2
|
|
1 -4.3140527484594746e-03 5.6824341135763229e-03 -2.2179517633030531e-04
|
|
2 3.8387318479547123e-03 3.5028638595743628e-03 3.5805549693846352e-03
|
|
3 3.5549115594213148e-03 -3.2177232397003451e-03 -3.3618185901550799e-04
|
|
4 4.2062914030212880e-04 -2.6027036234744037e-03 -4.1204974953432108e-03
|
|
5 -5.9826989976337309e-04 1.7242911336143920e-04 6.9023177964912290e-05
|
|
6 -4.7030037731245006e-02 4.7996436258913769e-02 7.9574303350202582e-04
|
|
7 8.9195030470518074e-03 -9.7975304477113234e-03 -7.7217630460203659e-04
|
|
8 3.4583643953017412e-03 -3.8822039017500556e-03 1.5134641148324972e-04
|
|
9 -1.9735549817944953e-03 5.6026263271721452e-04 1.1117602907112732e-03
|
|
10 3.1245782059958940e-02 -3.0300390245723133e-02 -2.3336234361093645e-04
|
|
11 -1.2906159323544824e-03 -6.0806795363026894e-04 -2.9176389881837113e-03
|
|
12 1.5681117851482783e-03 -1.1326873111619808e-03 -1.2971152622619948e-03
|
|
13 2.2505263784070363e-03 5.3292797807106404e-03 -7.8324487687854666e-04
|
|
14 2.5779062957764927e-03 -6.7818833640233989e-03 -3.9333461173944500e-03
|
|
15 -1.7570865506312888e-03 -5.7533503541043916e-03 3.2037919043360571e-03
|
|
16 2.2661700215489858e-02 -2.3258581693297874e-02 1.4945658875149626e-03
|
|
17 -1.6313130994007091e-02 1.7336410599341715e-02 8.3495414466050911e-04
|
|
18 -8.0066494115686076e-04 -8.6271629743541454e-04 -1.4482968680445980e-03
|
|
19 1.2452384863200344e-03 -2.5061108181328616e-03 7.2998640410367197e-03
|
|
20 3.5930057707802038e-03 3.6938856855613894e-03 3.2322734443129349e-03
|
|
21 -1.4689196610081362e-03 -2.7352321971665781e-04 7.0581358845536485e-04
|
|
22 -7.0694198609778059e-03 -4.2577149778400721e-03 2.8079095995765845e-04
|
|
23 6.0446964813450615e-03 -1.4000131942163694e-03 2.5819753239915600e-03
|
|
24 3.1926486529862619e-04 -9.9445497704521131e-04 1.5000285732363959e-04
|
|
25 1.3789932399959270e-04 -4.4335885499470640e-03 -8.1807734292074145e-04
|
|
26 2.0485906041322823e-03 2.7813360325769916e-03 4.3245729568679604e-03
|
|
27 4.5604051689362323e-04 -1.0305530019109705e-03 2.1187997350255913e-04
|
|
28 -6.2544521154417818e-03 1.4127710799290672e-03 -1.8429821887643318e-03
|
|
29 6.4110640450759117e-04 3.1273431034146669e-03 3.7253671510608082e-03
|
|
...
|