77 lines
4.8 KiB
YAML
77 lines
4.8 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: 2e-14
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prerequisites: ! |
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atom full
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fix smd
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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 smd cfor 5.0 tether 2.0 -1.0 -1.0 0.1
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input_file: in.fourmol
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natoms: 29
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global_vector: ! |-
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7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5 1.1439828473945521 1.1439828473945521 0
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run_pos: ! |2
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1 -2.7043651355831022e-01 2.4911967678686477e+00 -1.6696328159792090e-01
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2 3.1005937993458582e-01 2.9612162404086972e+00 -8.5466839405216255e-01
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3 -7.0396642981223079e-01 1.2305317728828771e+00 -6.2778003312688724e-01
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4 -1.5817968494543349e+00 1.4837215591922051e+00 -1.2538758472881513e+00
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5 -9.0717855253232460e-01 9.2650181615597083e-01 3.9953734120180318e-01
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6 2.4833628944348490e-01 2.8311099227810960e-01 -1.2314280968529296e+00
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7 3.4145436060961082e-01 -2.2665773741112557e-02 -2.5292339051724677e+00
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8 1.1743743071051267e+00 -4.8865150836008781e-01 -6.3783909279025508e-01
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9 1.3800715071455811e+00 -2.5276643300495033e-01 2.8353509518889941e-01
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10 2.0510956062506747e+00 -1.4604255967321174e+00 -9.8324221449979787e-01
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11 1.7878222786401972e+00 -1.9922055499958915e+00 -1.8890650084447520e+00
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12 3.0063197881304333e+00 -4.9015272767388696e-01 -1.6231945744201846e+00
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13 4.0515593801150054e+00 -8.9203933876791941e-01 -1.6400053166748505e+00
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14 2.6067154187501203e+00 -4.1791176235619465e-01 -2.6634051245614430e+00
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15 2.9695478027669040e+00 5.5420690895146407e-01 -1.2342069658610224e+00
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16 2.6747220537191470e+00 -2.4124311281575754e+00 -2.3440509833803403e-02
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17 2.2153768627242818e+00 -2.0898177413916144e+00 1.1963103157655897e+00
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18 2.1369701704119080e+00 3.0158507413625690e+00 -3.5179348337220686e+00
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19 1.5355837136087294e+00 2.6255292355376190e+00 -4.2353987779879363e+00
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20 2.7727573005678789e+00 3.6923910449610355e+00 -3.9330842459133541e+00
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21 4.9040128073182663e+00 -4.0752348172932065e+00 -3.6210314709863884e+00
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22 4.3582355554440344e+00 -4.2126119427285982e+00 -4.4612844196312453e+00
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23 5.7439382849306133e+00 -3.5821957939274083e+00 -3.8766361295934395e+00
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24 2.0689243582429242e+00 3.1513346907272779e+00 3.1550389754832118e+00
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25 1.3045351331496642e+00 3.2665125705839251e+00 2.5111855257432900e+00
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26 2.5809237402711562e+00 4.0117602605482769e+00 3.2212060529089901e+00
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27 -1.9611343130359593e+00 -4.3563411931364859e+00 2.1098293115524198e+00
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28 -2.7473562684513446e+00 -4.0200819932379455e+00 1.5830052163433972e+00
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29 -1.3126000191360074e+00 -3.5962518039483373e+00 2.2746342468737999e+00
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run_vel: ! |2
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1 8.1896578445966942e-03 1.6497182624808478e-02 4.7854631124065305e-03
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2 5.4692327709871457e-03 5.1599463865034051e-03 -1.4420564714032239e-03
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3 -8.2107458456830169e-03 -1.2945775167832857e-02 -4.1031814369285801e-03
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4 -3.7508208325995693e-03 -6.5915127643323317e-03 -1.1232273543736503e-03
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5 -1.1002877577984444e-02 -9.9099016483700560e-03 -2.8458371012777734e-03
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6 -3.9657579741328934e-02 4.6797837910653395e-02 3.7143728661440042e-02
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7 9.2942295689604824e-04 -1.0147747964166206e-02 -5.1573015123813216e-02
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8 7.9255546313470975e-03 -3.3699490112826008e-03 3.4552335174084084e-02
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9 1.5835010380539560e-03 3.7173310556220386e-03 1.5042645503465618e-02
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10 2.9220530248408153e-02 -2.9268802302074300e-02 -1.5022840744168533e-02
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11 -4.7645127242282488e-03 -3.7673620683210066e-03 -2.3511737330500233e-03
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12 2.2887286123100944e-03 -3.6696510551173121e-04 -3.0688403503444173e-03
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13 2.7722574718472481e-03 5.7978826056110022e-03 -7.9943785940617639e-04
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14 3.5437016639127098e-03 -5.8132231135701908e-03 -3.9526064357339307e-03
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15 -1.8357109375584794e-03 -5.8746965489417571e-03 6.2890851955733759e-03
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16 1.8700583401306779e-02 -1.3281689759786268e-02 -4.5643414777918057e-02
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17 -1.2877186554056844e-02 9.7335429720278640e-03 3.7291772041646187e-02
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18 -8.0065794784127842e-04 -8.6270473318957931e-04 -1.4483040708792177e-03
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19 1.2452390835953999e-03 -2.5061097117751712e-03 7.2998631009061109e-03
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20 3.5930060229609519e-03 3.6938860309638946e-03 3.2322732687764116e-03
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21 -1.4689220415370131e-03 -2.7352129228512843e-04 7.0581624788954435e-04
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22 -7.0694199255550757e-03 -4.2577148922697669e-03 2.8079117649832622e-04
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23 6.0446963114215869e-03 -1.4000131612979718e-03 2.5819754850066423e-03
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24 3.1926368038111313e-04 -9.9445664712597510e-04 1.4999997027479131e-04
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25 1.3789754607814955e-04 -4.4335894891963700e-03 -8.1808136738145036e-04
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26 2.0485904035860525e-03 2.7813358633819677e-03 4.3245727149222469e-03
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27 4.5604120245292066e-04 -1.0305523037387738e-03 2.1188058391297283e-04
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28 -6.2544520861927766e-03 1.4127711175851688e-03 -1.8429821884760073e-03
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29 6.4110631529538345e-04 3.1273432718600222e-03 3.7253671105959138e-03
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...
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