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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:53 2021
epsilon: 2e-13
prerequisites: ! |
atom full
fix efield
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 efield v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: 0
global_vector: ! |-
3 10.275935322301738 0 -1.1102230246251565e-16
run_pos: ! |2
1 -2.7027400245078581e-01 2.4912153249078419e+00 -1.6697700443575972e-01
2 3.1048749486212474e-01 2.9612319277095587e+00 -8.5462053704633356e-01
3 -7.0396772680066944e-01 1.2305526755591596e+00 -6.2777642045596149e-01
4 -1.5824860848056050e+00 1.4837398302849329e+00 -1.2538569667673247e+00
5 -9.0757993752489052e-01 9.2652163008811883e-01 3.9955221840945537e-01
6 2.4852099131944910e-01 2.8317067680803382e-01 -1.2314300371517362e+00
7 3.4122393850807675e-01 -2.2647043078559723e-02 -2.5292463070655042e+00
8 1.1736619374984054e+00 -4.8869795492559864e-01 -6.3782418043583033e-01
9 1.3820994096581318e+00 -2.5274636248018068e-01 2.8354473804497693e-01
10 2.0512740715388391e+00 -1.4603791284511956e+00 -9.8321922256073901e-01
11 1.7885787906888206e+00 -1.9921888630304032e+00 -1.8890504465547326e+00
12 3.0050422169500832e+00 -4.9013373627858137e-01 -1.6232012820632480e+00
13 4.0532296218933466e+00 -8.9201539134800945e-01 -1.6399847520655366e+00
14 2.6078024633070225e+00 -4.1788425346684249e-01 -2.6633989639121665e+00
15 2.9707905130970640e+00 5.5422747083511825e-01 -1.2341950297455209e+00
16 2.6768477705491720e+00 -2.4123736520463366e+00 -2.3305385613004735e-02
17 2.2140027230361534e+00 -2.0898227816156036e+00 1.1962158607882878e+00
18 2.1369701703717769e+00 3.0158507413220779e+00 -3.5179348336942260e+00
19 1.5355837136078287e+00 2.6255292355350877e+00 -4.2353987779847166e+00
20 2.7727573005665738e+00 3.6923910449603556e+00 -3.9330842459124118e+00
21 4.9040128073143361e+00 -4.0752348173002231e+00 -3.6210314709631848e+00
22 4.3582355554441436e+00 -4.2126119427289623e+00 -4.4612844196304282e+00
23 5.7439382849305005e+00 -3.5821957939286455e+00 -3.8766361295924816e+00
24 2.0689243582362788e+00 3.1513346907276296e+00 3.1550389754762032e+00
25 1.3045351331462158e+00 3.2665125705810336e+00 2.5111855257314217e+00
26 2.5809237402706815e+00 4.0117602605480229e+00 3.2212060529083382e+00
27 -1.9611343130088728e+00 -4.3563411931112617e+00 2.1098293115468967e+00
28 -2.7473562684520521e+00 -4.0200819932381933e+00 1.5830052163436978e+00
29 -1.3126000191401406e+00 -3.5962518039484013e+00 2.2746342468762424e+00
run_vel: ! |2
1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187740e-03
2 5.8941247186566573e-03 5.1722227122822729e-03 -1.3701427920022045e-03
3 -8.2167795197999102e-03 -1.2923450588576822e-02 -4.1004252694225637e-03
4 -4.4263651845063944e-03 -6.5742418325391780e-03 -1.0955970988773293e-03
5 -1.1398448905979301e-02 -9.8894689730743470e-03 -2.8263847809119726e-03
6 -3.9500939815668816e-02 4.6887414365051332e-02 3.7133775134254372e-02
7 6.9842523048380210e-04 -1.0129392818228253e-02 -5.1594363495221347e-02
8 7.2583991981464554e-03 -3.4658371736488790e-03 3.4580276362563410e-02
9 3.6026391644265357e-03 3.7375102720979456e-03 1.5034460098373453e-02
10 2.9376323673810063e-02 -2.9204189651235786e-02 -1.4984527368425801e-02
11 -4.0094188700564738e-03 -3.7533811174124457e-03 -2.3323227192170864e-03
12 1.0565849247321641e-03 -3.4812418704812298e-04 -3.0814227273971671e-03
13 4.3770864839260638e-03 5.8265173175360068e-03 -7.6851845061109492e-04
14 4.6081612697984418e-03 -5.7771463173504787e-03 -3.9509511241893639e-03
15 -6.2134887575598235e-04 -5.8525914810640773e-03 6.3025497777745550e-03
16 2.0803569505133360e-02 -1.3197664214971509e-02 -4.5435603305981419e-02
17 -1.4238304956511698e-02 9.7135426337891535e-03 3.7140948224551232e-02
18 -8.0065803006974627e-04 -8.6270481571213320e-04 -1.4483040143169691e-03
19 1.2452390814642351e-03 -2.5061097171182813e-03 7.2998631074280744e-03
20 3.5930060197966484e-03 3.6938860290210949e-03 3.2322732711840487e-03
21 -1.4689220487945122e-03 -2.7352130624666045e-04 7.0581629574099176e-04
22 -7.0694199251650509e-03 -4.2577148930188899e-03 2.8079117843705367e-04
23 6.0446963110170528e-03 -1.4000131639167685e-03 2.5819754871353857e-03
24 3.1926366718644761e-04 -9.9445664582025525e-04 1.4999995653372880e-04
25 1.3789753947330636e-04 -4.4335894948247575e-03 -8.1808139114999978e-04
26 2.0485904025981235e-03 2.7813358628321228e-03 4.3245727135970856e-03
27 4.5604125878886102e-04 -1.0305522515611551e-03 2.1188057217212713e-04
28 -6.2544520876729806e-03 1.4127711164508253e-03 -1.8429821875256109e-03
29 6.4110630762060597e-04 3.1273432725178038e-03 3.7253671155107219e-03
...
|
