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---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 2e-11
skip_tests:
prerequisites: ! |
atom full
fix setforce
pre_commands: ! ""
post_commands: ! |
fix init all store/state 0 x y z
variable xforce delete
variable xforce atom f_init[1]
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute setforce v_xforce NULL v_zforce
input_file: in.fourmol
natoms: 29
global_vector: ! |-
3 0.031197043446169914 0.027174896355347755 -0.01824977288043783
run_pos: ! |2
1 -2.7839620481540395e-01 2.4915057673839494e+00 -1.7245062454466442e-01
2 3.0745979269788315e-01 2.9612799003321073e+00 -8.4973076516933943e-01
3 -6.9694951347924872e-01 1.2299993897604549e+00 -6.2300854953769325e-01
4 -1.5793472769015238e+00 1.4836803404053602e+00 -1.2569481988737716e+00
5 -8.9756464996015772e-01 9.2644083748828165e-01 4.0242084569174030e-01
6 2.9352829139925574e-01 2.9015145323915886e-01 -1.2827160918495246e+00
7 3.3999574578926306e-01 -2.6300640916517719e-02 -2.4648543021131757e+00
8 1.1649694705659248e+00 -4.8866051448760073e-01 -6.7629397660123991e-01
9 1.3805287434723772e+00 -2.5300998557235649e-01 2.7100544850565261e-01
10 2.0195691685418340e+00 -1.4622448609143475e+00 -9.6780016852929396e-01
11 1.7926128454807839e+00 -1.9922215118728828e+00 -1.8898924616739676e+00
12 3.0054041789622765e+00 -4.9025864489097593e-01 -1.6214582548089909e+00
13 4.0537227713022892e+00 -8.9202793537180580e-01 -1.6400057359648736e+00
14 2.6035820719573719e+00 -4.1791903022039290e-01 -2.6633025654961284e+00
15 2.9675924523988120e+00 5.5426053668143505e-01 -1.2373520110302618e+00
16 2.6517467440046008e+00 -2.4164567727480781e+00 3.5899296643466388e-02
17 2.2324270083733913e+00 -2.0866208488166604e+00 1.1508661141107490e+00
18 2.1369701651563577e+00 3.0158507318463847e+00 -3.5179348274587312e+00
19 1.5355837133083070e+00 2.6255292347928294e+00 -4.2353987772404720e+00
20 2.7727573004041375e+00 3.6923910447383275e+00 -3.9330842457623802e+00
21 4.9040128090474138e+00 -4.0752348190131000e+00 -3.6210314733626974e+00
22 4.3582355554811585e+00 -4.2126119427988371e+00 -4.4612844197907773e+00
23 5.7439382850538623e+00 -3.5821957939720512e+00 -3.8766361297289245e+00
24 2.0689243587569925e+00 3.1513346917721052e+00 3.1550389764777305e+00
25 1.3045351337120681e+00 3.2665125710962655e+00 2.5111855269493146e+00
26 2.5809237403312411e+00 4.0117602606156098e+00 3.2212060529774256e+00
27 -1.9611343135827304e+00 -4.3563411936860819e+00 2.1098293111801389e+00
28 -2.7473562684450474e+00 -4.0200819932540828e+00 1.5830052163388388e+00
29 -1.3126000190081526e+00 -3.5962518039961902e+00 2.2746342468323033e+00
run_vel: ! |2
1 7.6195382798044376e-04 1.7047294266563658e-02 -2.1940546283620574e-04
2 2.7760001474483962e-03 5.2757744130340709e-03 3.5889063918105712e-03
3 -1.3220555707422056e-03 -1.3973728740579320e-02 -3.3339501062217507e-04
4 -1.2575744817904762e-03 -6.7002024022163606e-03 -4.1121460729172752e-03
5 -1.3669515604046946e-03 -1.0047013360250255e-02 7.7374600390847764e-05
6 -2.8864792900532157e-04 5.9222680386688660e-02 7.9852988189535858e-04
7 -9.2585889864279630e-05 -1.6457340485619719e-02 -7.7008422614923192e-04
8 4.6015056791200718e-04 -3.3109316498999594e-03 1.5373612497734929e-04
9 1.5352065637273457e-03 3.1937624988604553e-03 1.1201117131372088e-03
10 5.9072315037472388e-04 -3.2700043246480535e-02 -2.3057549521760353e-04
11 4.5712368059701517e-06 -3.8214916428847890e-03 -2.9092875657577752e-03
12 1.2943078231358680e-03 -6.0079494716434487e-04 -1.2943284138686624e-03
13 4.9199365930735345e-03 5.8023312918586631e-03 -7.7489345445261120e-04
14 4.0516243615214899e-04 -5.8486182036653449e-03 -3.9249946949685144e-03
15 -3.7089018420464036e-03 -5.7868019097368269e-03 3.2121433267619931e-03
16 8.8035257588441089e-05 -2.0334633672149955e-02 1.4973527359082950e-03
17 7.7360729694572576e-04 1.5346061058559360e-02 8.3704622311331378e-04
18 -8.0066835867995026e-04 -8.6272351468143443e-04 -1.4482916352603677e-03
19 1.2452384527498427e-03 -2.5061112043225260e-03 7.2998645858971898e-03
20 3.5930056010593527e-03 3.6938854791676852e-03 3.2322736692798138e-03
21 -1.4689186242560820e-03 -2.7352472551473166e-04 7.0581155868180122e-04
22 -7.0694198604028362e-03 -4.2577150325890300e-03 2.8079083711865115e-04
23 6.0446965730643759e-03 -1.4000132386422566e-03 2.5819752050698095e-03
24 3.1926469474554949e-04 -9.9445460100738479e-04 1.5000192930508409e-04
25 1.3789867459853780e-04 -4.4335884646610141e-03 -8.1807894538992257e-04
26 2.0485905361409045e-03 2.7813360188135737e-03 4.3245728523802944e-03
27 4.5604012089853251e-04 -1.0305533883296378e-03 2.1187985225197450e-04
28 -6.2544520817733639e-03 1.4127710886673822e-03 -1.8429822030169415e-03
29 6.4110655177640583e-04 3.1273431592077918e-03 3.7253670266864289e-03
...
|
