83 lines
5.0 KiB
YAML
83 lines
5.0 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:53 2021
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epsilon: 2e-11
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prerequisites: ! |
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atom full
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fix addforce
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pre_commands: ! ""
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post_commands: ! |
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fix init all store/state 0 x y z
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variable xforce delete
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variable xforce atom f_init[1]
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variable zforce delete
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variable zforce equal 0.1*step/10.0
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fix move all nve
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fix test solute addforce v_xforce 0.0 v_zforce
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input_file: in.fourmol
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natoms: 29
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global_scalar: -66.6128081721324
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global_vector: ! |-
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3 0.030822805860552194 0.026012717110660333 -0.017710664092739137
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run_pos: ! |2
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1 -2.7047214228789879e-01 2.4912159473897288e+00 -1.6695741351125751e-01
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2 3.1010217675350321e-01 2.9612343643897283e+00 -8.5465678502037923e-01
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3 -7.0403575539675045e-01 1.2305513713119018e+00 -6.2777371590783770e-01
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4 -1.5821400298238728e+00 1.4837402879631465e+00 -1.2538644175974110e+00
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5 -9.0738248321725767e-01 9.2652118661051119e-01 3.9954717998547740e-01
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6 2.4833938838692704e-01 2.8312848343353764e-01 -1.2314198266861847e+00
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7 3.4145305574459789e-01 -2.2646551615904693e-02 -2.5292277033981856e+00
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8 1.1744251519295958e+00 -4.8863301930795239e-01 -6.3783420180106931e-01
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9 1.3803393322923716e+00 -2.5274719088138620e-01 2.8354262280984910e-01
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10 2.0512157806659483e+00 -1.4604034995894550e+00 -9.8323457702970984e-01
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11 1.7881766053556223e+00 -1.9921867592459330e+00 -1.8890557966324570e+00
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12 3.0065163851107513e+00 -4.9013454995145816e-01 -1.6231872062008903e+00
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13 4.0523716162518593e+00 -8.9201902994109461e-01 -1.6399944550397565e+00
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14 2.6072370808739733e+00 -4.1789116991871833e-01 -2.6633963232657543e+00
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15 2.9701454639399292e+00 5.5422639267898544e-01 -1.2341975484787577e+00
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16 2.6748871049483789e+00 -2.4124111330493521e+00 -2.3431784517031026e-02
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17 2.2154747990656891e+00 -2.0897989887607591e+00 1.1963148502274976e+00
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18 2.1369701704176829e+00 3.0158507413681335e+00 -3.5179348337252407e+00
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19 1.5355837136089958e+00 2.6255292355383033e+00 -4.2353987779886255e+00
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20 2.7727573005681436e+00 3.6923910449611030e+00 -3.9330842459134483e+00
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21 4.9040128073163958e+00 -4.0752348172839117e+00 -3.6210314709779454e+00
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22 4.3582355554441445e+00 -4.2126119427283166e+00 -4.4612844196308510e+00
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23 5.7439382849302527e+00 -3.5821957939267821e+00 -3.8766361295928178e+00
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24 2.0689243582437542e+00 3.1513346907275186e+00 3.1550389754841301e+00
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25 1.3045351331496602e+00 3.2665125705847990e+00 2.5111855257446942e+00
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26 2.5809237402712069e+00 4.0117602605483258e+00 3.2212060529090598e+00
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27 -1.9611343130422572e+00 -4.3563411931406684e+00 2.1098293115555511e+00
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28 -2.7473562684515755e+00 -4.0200819932380565e+00 1.5830052163434851e+00
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29 -1.3126000191366660e+00 -3.5962518039487934e+00 2.2746342468743648e+00
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run_vel: ! |2
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1 8.1542005804048114e-03 1.6516352657195144e-02 4.7916994861873716e-03
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2 5.5108616996518527e-03 5.1769592855304752e-03 -1.4262044196006701e-03
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3 -8.2819560524694975e-03 -1.2925874484803790e-02 -4.0962172584282129e-03
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4 -4.0886380039043026e-03 -6.5733036630979845e-03 -1.1077208107759873e-03
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5 -1.1204698339013554e-02 -9.8903762469767197e-03 -2.8335724171420786e-03
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6 -3.9653324695987140e-02 4.6814090441761887e-02 3.7154219827738325e-02
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7 9.2811228899244145e-04 -1.0128521447666933e-02 -5.1566014310509153e-02
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8 7.9768414397017682e-03 -3.3521215541620886e-03 3.4557180732453542e-02
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9 1.8506084396989573e-03 3.7365307043657862e-03 1.5049937691527137e-02
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10 2.9339781785645530e-02 -2.9244335397845489e-02 -1.5013285041501756e-02
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11 -4.4111732898708574e-03 -3.7490441708152595e-03 -2.3402341830182269e-03
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12 2.4919774686993339e-03 -3.4986602016114646e-04 -3.0596868750942985e-03
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13 3.5708757570142549e-03 5.8192695094192127e-03 -7.8509643584213180e-04
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14 4.0624997491302594e-03 -5.7912127152414828e-03 -3.9424433676611033e-03
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15 -1.2427000878928462e-03 -5.8549223934944352e-03 6.3005021988472203e-03
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16 1.8865114672276220e-02 -1.3261139374878017e-02 -4.5632510336419303e-02
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17 -1.2778996290317002e-02 9.7520044246185329e-03 3.7296098445722708e-02
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18 -8.0065793587999099e-04 -8.6270472146121331e-04 -1.4483040775306573e-03
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19 1.2452390841875935e-03 -2.5061097103150493e-03 7.2998630994791933e-03
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20 3.5930060235755922e-03 3.6938860311851785e-03 3.2322732685174278e-03
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21 -1.4689220453590402e-03 -2.7352127317486851e-04 7.0581626525379880e-04
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22 -7.0694199252635138e-03 -4.2577148916858000e-03 2.8079117743316296e-04
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23 6.0446963107027478e-03 -1.4000131600045436e-03 2.5819754862959378e-03
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24 3.1926368204184148e-04 -9.9445664667548433e-04 1.4999997209784617e-04
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25 1.3789754604908935e-04 -4.4335894874218615e-03 -8.1808136451897351e-04
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26 2.0485904036966728e-03 2.7813358634892773e-03 4.3245727150655168e-03
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27 4.5604118959923195e-04 -1.0305523122762120e-03 2.1188059030274769e-04
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28 -6.2544520866959210e-03 1.4127711173635808e-03 -1.8429821883176730e-03
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29 6.4110631389697711e-04 3.1273432708352981e-03 3.7253671117315453e-03
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...
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