106 lines
5.7 KiB
YAML
106 lines
5.7 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:30 2022
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epsilon: 5e-14
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skip_tests: gpu intel kokkos_omp omp
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prerequisites: ! |
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atom full
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pair lj/cut
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pair coul/cut
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pre_commands: ! |
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variable scale equal 1.0
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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: hybrid/scaled v_scale lj/cut 8.0 0.6 coul/cut 8.0 0.4 coul/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5 8
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1 2 lj/cut 0.01 1.75 8
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1 3 lj/cut 0.02 2.85 8
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1 4 lj/cut 0.0173205 2.8 8
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1 5 lj/cut 0.0173205 2.8 8
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2 2 lj/cut 0.005 1 8
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2 3 lj/cut 0.01 2.1 8
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2 4 lj/cut 0.005 0.5 8
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2 5 lj/cut 0.00866025 2.05 8
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3 3 lj/cut 0.02 3.2 8
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3 4 lj/cut 0.0173205 3.15 8
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3 5 lj/cut 0.0173205 3.15 8
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4 4 lj/cut 0.015 3.1 8
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4 5 lj/cut 0.015 3.1 8
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5 5 lj/cut 0.015 3.1 8
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* * coul/cut 1
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* * coul/cut 2
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2 3 none
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extract: ! ""
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natoms: 29
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init_vdwl: 695.3728483503972
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init_coul: 118.95803822933868
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init_stress: ! |2-
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2.1020038760662910e+03 2.1696900014167491e+03 4.2400143530641753e+03 -8.4820804228720078e+02 3.1662186032408862e+01 6.7609982605789560e+02
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init_forces: ! |2
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1 1.2395744433084418e+02 4.0360040310773837e+02 1.4710329775938777e+02
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2 2.0403866219573294e+00 3.7427015227202860e+00 -5.2095053499948687e+00
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3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
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4 -8.8457203481064290e+00 2.0775655304814062e+00 -6.4577920902830810e+00
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5 -3.8621595793596168e+00 -3.4155992315339034e+00 1.2662823025931699e+01
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6 -8.2989063447195713e+02 9.6019318342576582e+02 1.1479359629470543e+03
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7 5.7874538635311936e+01 -3.3533985555183062e+02 -1.7140659049826709e+03
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8 2.1951760889665016e+02 -2.7745841022748479e+01 7.5004437999744698e+02
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9 5.2714873038389127e+00 -8.4861250407806690e+00 6.9224510478542918e+00
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10 5.3089511229361347e+02 -6.0998478582862344e+02 -1.8376190026890421e+02
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11 -2.8872927401613704e+00 -5.8162507264509147e+00 -1.0845838127234256e+01
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12 2.0837574127335216e+01 9.8678992274266957e+00 -6.6547856883058802e+00
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13 8.7535743331999196e+00 -3.5826004829028451e+00 -5.0574000969376898e-01
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14 -3.5497769084795245e+00 7.9766504428704821e-01 -1.0037637362299094e+01
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15 1.9984402152167433e+00 8.5838951595651096e+00 1.4145761197403108e+00
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16 4.6221152690976896e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
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17 -4.5568726200724080e+02 3.2159231068141997e+02 1.1980747895060381e+03
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18 1.2559081069243216e+00 6.6417071126352401e+00 -9.8829024661057083e+00
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19 3.1958200177362119e+00 3.7689524813885311e-01 4.2824321381874042e-01
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20 -1.2082334569560751e+00 -9.0511517312734613e-01 9.8083091385568755e-01
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21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
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22 -1.0570319068625072e+02 -2.6153578761410891e+01 -1.6388724340449593e+02
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23 1.7632012115728725e+02 1.0321660965756321e+02 -5.2838552485947986e+01
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24 3.4171625917777135e+01 -2.0194713552213176e+02 1.0982444762500104e+02
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25 -1.4171132869700503e+02 2.4473995934890809e+01 -1.1380863842227539e+02
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26 1.1207773375764390e+02 1.8255009969585140e+02 1.5493459542368809e+01
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27 4.8962849172262672e+01 -2.1594262411895849e+02 8.6423873663236122e+01
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28 -1.7737980202409483e+02 6.9833302792655687e+01 -1.1687995083239473e+02
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29 1.2576338082394257e+02 1.4027600476554844e+02 3.4298300872164091e+01
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run_vdwl: 666.6114372300175
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run_coul: 119.0349803664172
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run_stress: ! |2-
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2.0554653461439952e+03 2.1240816159348624e+03 3.9864296321079441e+03 -8.2113807711720642e+02 4.5860921368817714e+01 6.3795624388863928e+02
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run_forces: ! |2
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1 1.2147752778287347e+02 3.9534374510798301e+02 1.4413605468707195e+02
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2 2.0399930128993224e+00 3.7557805682682748e+00 -5.2058063128492336e+00
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3 -1.3333096721751764e+02 -3.7844737951764535e+02 -1.4238961467845959e+02
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4 -8.8134959904656007e+00 2.0713309772867512e+00 -6.4488585600230390e+00
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5 -3.8477726201647444e+00 -3.3895758075040905e+00 1.2617145909886416e+01
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6 -8.0167356407303771e+02 9.1511139207343115e+02 1.0260272560535318e+03
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7 5.5505611657656395e+01 -3.1051895449278589e+02 -1.5710947343097826e+03
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8 2.0529374503578478e+02 -2.0214215494247814e+01 7.2625230302681450e+02
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9 5.2759827822743706e+00 -8.5029606929125237e+00 6.9437749095564918e+00
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10 5.1965622207475565e+02 -5.9755369618722887e+02 -1.8157960265809501e+02
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11 -2.8945778423069450e+00 -5.7662137070620867e+00 -1.0795655996511190e+01
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12 2.0805414458419623e+01 9.8601745071951186e+00 -6.7782082590913761e+00
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13 8.7071353977142216e+00 -3.5468381013374746e+00 -5.0622413568933977e-01
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14 -3.5154376369702902e+00 7.7780954572734984e-01 -9.9213826027447922e+00
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15 1.9841048852047882e+00 8.5994997942103542e+00 1.4318674533257378e+00
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16 4.3381844145946962e+02 -3.1216471119732176e+02 -1.1109885080754987e+03
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17 -4.2715530816964593e+02 3.0229606646197493e+02 1.1227416717947804e+03
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18 1.2084471423281700e+00 6.6044276302722391e+00 -9.8277754487894136e+00
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19 3.2313284340457584e+00 3.9423765207539685e-01 4.3538203547548804e-01
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20 -1.1969830459758257e+00 -8.8960771143457151e-01 9.2526061301410900e-01
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21 -6.8060732684000939e+01 -7.8361174093266939e+01 2.1144116321844479e+02
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22 -1.0408301224632098e+02 -2.5910595170511762e+01 -1.6092979318531198e+02
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23 1.7368084263289987e+02 1.0120586644080414e+02 -5.1841492516928824e+01
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24 3.5901478353702402e+01 -2.0053113579605662e+02 1.1040539818330446e+02
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25 -1.4257916099779564e+02 2.4374225442971877e+01 -1.1459703108843671e+02
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26 1.1121725716987784e+02 1.8123540984908496e+02 1.5706480723289609e+01
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27 4.7997433858479745e+01 -2.1209575374436324e+02 8.4297950741699410e+01
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28 -1.7410976565710496e+02 6.8409754929264125e+01 -1.1446187451410728e+02
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29 1.2345981204292134e+02 1.3785309073312925e+02 3.4004852992123624e+01
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...
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