76 lines
4.7 KiB
YAML
76 lines
4.7 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:58 2021
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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fix spring/self
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute spring/self 10.0 xyz
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input_file: in.fourmol
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natoms: 29
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global_scalar: 0.126237053707504
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run_pos: ! |2
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1 -2.7045669792379945e-01 2.4912140072031601e+00 -1.6695897908630153e-01
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2 3.1003572362014503e-01 2.9612290242130319e+00 -8.5466689099875615e-01
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3 -7.0398410505917419e-01 1.2305522448803927e+00 -6.2777452858703953e-01
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4 -1.5818137373512378e+00 1.4837442978868092e+00 -1.2538665277734968e+00
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5 -9.0719266809604937e-01 9.2652365891304722e-01 3.9954299416556610e-01
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6 2.4832271436421161e-01 2.8312320769893828e-01 -1.2314303818391423e+00
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7 3.4143518373063453e-01 -2.2645187306940717e-02 -2.5292229406165907e+00
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8 1.1743540824610306e+00 -4.8863162985819381e-01 -6.3783828665914544e-01
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9 1.3800508883119953e+00 -2.5274565574966718e-01 2.8353436538531862e-01
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10 2.0510726036138696e+00 -1.4604027090169940e+00 -9.8323554549077119e-01
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11 1.7878052123899795e+00 -1.9921835931655048e+00 -1.8890566136917575e+00
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12 3.0063000763288268e+00 -4.9013323763786637e-01 -1.6231890083142151e+00
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13 4.0515352007695906e+00 -8.9202569828585798e-01 -1.6399995011867139e+00
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14 2.6066952690925067e+00 -4.1788633645045253e-01 -2.6633949696742012e+00
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15 2.9695337662435719e+00 5.5423141568538492e-01 -1.2342076641871542e+00
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16 2.6747001492056977e+00 -2.4124097322472577e+00 -2.3429048072365732e-02
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17 2.2153591049025310e+00 -2.0897997214660862e+00 1.1963106355359285e+00
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18 2.1369701704115056e+00 3.0158507413628213e+00 -3.5179348337213843e+00
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19 1.5355837136087338e+00 2.6255292355375399e+00 -4.2353987779878857e+00
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20 2.7727573005678758e+00 3.6923910449610102e+00 -3.9330842459133470e+00
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21 4.9040128073205524e+00 -4.0752348172959030e+00 -3.6210314709893159e+00
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22 4.3582355554440877e+00 -4.2126119427287101e+00 -4.4612844196314150e+00
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23 5.7439382849307670e+00 -3.5821957939275060e+00 -3.8766361295935892e+00
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24 2.0689243582422914e+00 3.1513346907271247e+00 3.1550389754829422e+00
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25 1.3045351331492516e+00 3.2665125705842941e+00 2.5111855257434352e+00
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26 2.5809237402711318e+00 4.0117602605482858e+00 3.2212060529089945e+00
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27 -1.9611343130357277e+00 -4.3563411931359841e+00 2.1098293115523528e+00
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28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433952e+00
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29 -1.3126000191359812e+00 -3.5962518039482934e+00 2.2746342468737817e+00
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run_vel: ! |2
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1 8.1685220941861477e-03 1.6512578512542727e-02 4.7892799147935027e-03
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2 5.4427456394786321e-03 5.1693257879352481e-03 -1.4414043022813697e-03
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3 -8.2272458036248344e-03 -1.2923813188884236e-02 -4.0970749471144615e-03
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4 -3.7660861920462392e-03 -6.5659911420830304e-03 -1.1120922532834639e-03
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5 -1.1012635909013245e-02 -9.8847866026321087e-03 -2.8391869073674529e-03
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6 -3.9665990411620729e-02 4.6803722380071487e-02 3.7135522426802389e-02
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7 9.1016763589152859e-04 -1.0126055720737583e-02 -5.1556610019025714e-02
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8 7.9043585267658447e-03 -3.3496064544244336e-03 3.4549326598010660e-02
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9 1.5620907286754389e-03 3.7378245105921431e-03 1.5036774253075934e-02
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10 2.9193799040059056e-02 -2.9242248165535563e-02 -1.5014281912567769e-02
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11 -4.7797459644718264e-03 -3.7436196398511232e-03 -2.3410499103477603e-03
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12 2.2686069875175268e-03 -3.4732729502899915e-04 -3.0627334265471585e-03
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13 2.7456854188010046e-03 5.8081889921879921e-03 -7.9308949311655624e-04
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14 3.5223319737918736e-03 -5.7842699330258604e-03 -3.9396805101296860e-03
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15 -1.8475459117759320e-03 -5.8469790281561471e-03 6.2849983323582459e-03
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16 1.8676069228413028e-02 -1.3258381729410443e-02 -4.5625616778429308e-02
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17 -1.2893668780819389e-02 9.7505325833410275e-03 3.7288200735675299e-02
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18 -8.0065794869105841e-04 -8.6270473288011841e-04 -1.4483040693746114e-03
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19 1.2452390836051527e-03 -2.5061097119616145e-03 7.2998631010316572e-03
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20 3.5930060229538122e-03 3.6938860309035453e-03 3.2322732687958939e-03
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21 -1.4689220366910719e-03 -2.7352129796142619e-04 7.0581624168175605e-04
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22 -7.0694199254520704e-03 -4.2577148925036995e-03 2.8079117611208874e-04
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23 6.0446963117617479e-03 -1.4000131614895336e-03 2.5819754846773532e-03
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24 3.1926367911308746e-04 -9.9445664741642701e-04 1.4999996978363211e-04
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25 1.3789754526895331e-04 -4.4335894884219513e-03 -8.1808136698604508e-04
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26 2.0485904035342827e-03 2.7813358633902779e-03 4.3245727149365549e-03
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27 4.5604120291626980e-04 -1.0305523027244997e-03 2.1188058375789165e-04
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28 -6.2544520861839191e-03 1.4127711176141673e-03 -1.8429821884806304e-03
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29 6.4110631535703347e-04 3.1273432719578064e-03 3.7253671105604096e-03
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...
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