92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:34 2022
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epsilon: 5e-14
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skip_tests:
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prerequisites: ! |
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atom full
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pair lj/smooth/linear
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: lj/smooth/linear 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 7466.114542713155
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init_coul: 0
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init_stress: ! |2-
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2.1793943517585126e+03 2.1989124976263984e+03 4.6654116437861576e+03 -7.5956709427920396e+02 2.4748878452852320e+01 6.6651954873500767e+02
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init_forces: ! |2
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1 -2.3333985222535595e+01 2.6994650713825774e+02 3.3272833453596490e+02
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2 1.5828553725736916e+02 1.3025010931482996e+02 -1.8629683118976868e+02
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3 -1.3528935319357760e+02 -3.8704294251328719e+02 -1.4568984362799901e+02
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4 -7.8711285832412807e+00 2.1350639718532705e+00 -5.5954654154087944e+00
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5 -2.5176920436123020e+00 -4.0521418755361660e+00 1.2152704087159115e+01
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6 -8.3190687534112055e+02 9.6394174206294474e+02 1.1509100261388701e+03
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7 5.8203017031794879e+01 -3.3609004263315541e+02 -1.7179631248293338e+03
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8 1.4451384041042169e+02 -1.0927486806106276e+02 3.9990590448176658e+02
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9 7.9156949314377783e+01 8.5273006738381000e+01 3.5032175993846505e+02
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10 5.3118888286443814e+02 -6.1041013373215333e+02 -1.8355876163135653e+02
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11 -2.3530103256890760e+00 -5.9077776159075537e+00 -9.6590866164101179e+00
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12 1.7527523378218294e+01 1.0633013116478059e+01 -7.9255723949970411e+00
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13 8.0986675297246897e+00 -3.2098119766290498e+00 -1.4897539097361856e-01
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14 -3.3852566034377887e+00 6.8636133285928003e-01 -8.7507431226270125e+00
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15 -2.0452709115178982e-01 8.4846236767810357e+00 3.0131501247994907e+00
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16 4.6326356791098971e+02 -3.3087767633771909e+02 -1.1893028731014904e+03
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17 -4.5334286913385614e+02 3.1554240542504323e+02 1.2058428820814213e+03
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18 -1.8612583258873664e-02 -3.2508636668504377e-02 3.0174619082070312e-02
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19 3.1948019287294523e-04 -2.1621786126327095e-04 1.7141809502584987e-03
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20 -9.8536716480644433e-04 -1.0046509135297867e-03 3.4652682426527246e-04
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21 -7.1565569779737316e+01 -8.1616373525138059e+01 2.2589525180044433e+02
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22 -1.0808839738324339e+02 -2.6193813242119450e+01 -1.6957914388628924e+02
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23 1.7964465514019079e+02 1.0782101654718690e+02 -5.6305825109357336e+01
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24 3.6591670857133224e+01 -2.1181526652046674e+02 1.1218407292951997e+02
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25 -1.4851495602015680e+02 2.3907150871428694e+01 -1.2485638197274650e+02
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26 1.1191135855990154e+02 1.8789785694229172e+02 1.2650167180495373e+01
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27 5.1809791369511800e+01 -2.2705548670842322e+02 9.0849693244516942e+01
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28 -1.8041317714556408e+02 7.7534055022302738e+01 -1.2206961203464421e+02
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29 1.2861061471308315e+02 1.4952715208640333e+02 3.1216058453122045e+01
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run_vdwl: 7168.744708010245
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run_coul: 0
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run_stress: ! |2-
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2.1330243778591253e+03 2.1547897736668579e+03 4.3976633892748978e+03 -7.3873489722118427e+02 4.1741192200028131e+01 6.2787933430487840e+02
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run_forces: ! |2
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1 -2.0300016638239374e+01 2.6686276100071370e+02 3.2358791307145037e+02
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2 1.5298617050564732e+02 1.2596518374406095e+02 -1.7961293408527445e+02
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3 -1.3353662059549973e+02 -3.7923729143063815e+02 -1.4291845546689859e+02
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4 -7.8374907594784888e+00 2.1276732011208002e+00 -5.5845137034497254e+00
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5 -2.5014421677365739e+00 -4.0250039428858377e+00 1.2103512377632354e+01
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6 -8.0681487553077852e+02 9.2165659259825065e+02 1.0270801088891853e+03
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7 5.5779903080065630e+01 -3.1117534568205093e+02 -1.5747003113940646e+03
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8 1.3452975207256222e+02 -1.0064670751771551e+02 3.8851788290665741e+02
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9 7.6746217793669032e+01 8.2501466685807060e+01 3.3944351408418254e+02
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10 5.2128046285397249e+02 -5.9920120971636516e+02 -1.8126033214251675e+02
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11 -2.3573064235661199e+00 -5.8617080694738677e+00 -9.6049951346357094e+00
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12 1.7504343830406029e+01 1.0626823878086091e+01 -8.0604485390804168e+00
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13 8.0530579930117696e+00 -3.1756526850347249e+00 -1.4619455387727065e-01
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14 -3.3415910040121988e+00 6.6492557370927052e-01 -8.6345371705564329e+00
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15 -2.2251554849270444e-01 8.5025732291624170e+00 3.0369621593348208e+00
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16 4.3476354794547154e+02 -3.1171136583955035e+02 -1.1135220593407212e+03
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17 -4.2469829193061946e+02 2.9615367044368941e+02 1.1302583746065238e+03
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18 -1.8600021872156442e-02 -3.2478395490369905e-02 3.0160446893216387e-02
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19 3.1044910230457868e-04 -2.2338673784857088e-04 1.7147941315548483e-03
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20 -9.7422800656540094e-04 -9.9498254733123279e-04 3.4675628539447589e-04
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21 -7.0490188738084598e+01 -7.9749848061701101e+01 2.2170966765757075e+02
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22 -1.0638721771005983e+02 -2.5949527579075717e+01 -1.6645598674768777e+02
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23 1.7686807490251056e+02 1.0571022723730751e+02 -5.5243374736950010e+01
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24 3.8206277550368334e+01 -2.1022759113509190e+02 1.1260816384839144e+02
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25 -1.4918887505409612e+02 2.3762183115009840e+01 -1.2549191141746211e+02
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26 1.1097065922803087e+02 1.8645514699888329e+02 1.2861589409694247e+01
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27 5.0800248265849334e+01 -2.2296677692103663e+02 8.8607948328422225e+01
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28 -1.7694200626376056e+02 7.6029956032608752e+01 -1.1950522306166276e+02
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29 1.2614898614363591e+02 1.4694254160698580e+02 3.0893418158482131e+01
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...
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