forked from lijiext/lammps
99 lines
5.4 KiB
YAML
99 lines
5.4 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:18 202
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair lj/cut/coul/long/cs
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 0
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: lj/cut/coul/long/cs 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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epsilon 2
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sigma 2
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cut_coul 0
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natoms: 29
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init_vdwl: 749.23722617121
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init_coul: 225.8219568135
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init_stress: ! |2-
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2.1566096883368577e+03 2.1560522976327766e+03 4.6266535442985187e+03 -7.5506788864802854e+02 1.8227410249581407e+01 6.7620047292671313e+02
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init_forces: ! |2
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1 -2.0618467212541777e+01 2.6955824242324525e+02 3.3303972464336766e+02
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2 1.5804320669386465e+02 1.2736070728701573e+02 -1.8761875805098219e+02
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3 -1.3527534361324490e+02 -3.8712699694869161e+02 -1.4567473581938475e+02
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4 -7.9523003502941947e+00 2.1529962276690187e+00 -5.8368702489484967e+00
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5 -3.0582327972936723e+00 -3.3883805856719702e+00 1.2083017943735594e+01
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6 -8.3040738895695506e+02 9.6005828094921776e+02 1.1483437877271833e+03
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7 5.8120186153554570e+01 -3.3519870169376179e+02 -1.7141420805523358e+03
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8 1.4294528781576560e+02 -1.0473948679649233e+02 4.0227439593122267e+02
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9 8.0782667633044809e+01 7.9461688875509282e+01 3.5173824731978874e+02
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10 5.3094587097305089e+02 -6.1005663184472576e+02 -1.8379407390271172e+02
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11 -3.2540497983167169e+00 -4.8802389114572753e+00 -1.0222975382885528e+01
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12 2.0387996265038542e+01 1.0150732406709603e+01 -6.4963664858532129e+00
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13 8.0249447303751946e+00 -3.2177042251285553e+00 -3.2677664571963699e-01
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14 -4.4397844165167557e+00 1.0429786624535515e+00 -8.8467688389750787e+00
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15 1.4977333114462649e-01 8.2844608464876099e+00 2.0022129942293878e+00
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16 4.6252785844031820e+02 -3.3138888549643650e+02 -1.1873830434774591e+03
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17 -4.5576456556248422e+02 3.2171257442134981e+02 1.1992024574989593e+03
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18 3.5422367221988232e-01 4.7664456735918979e+00 -7.8521418903551856e+00
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19 1.9902149885832001e+00 -7.2138358067299768e-01 5.5223502159188023e+00
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20 -2.9135955913850102e+00 -3.9876972795591668e+00 4.1254717312299736e+00
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21 -6.9665144669852197e+01 -7.7245624584946313e+01 2.1699119464274335e+02
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22 -1.0627536398257720e+02 -2.6762754386730229e+01 -1.6366210121213274e+02
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23 1.7552272793970928e+02 1.0442579559738584e+02 -5.2822844008213480e+01
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24 3.5023967400253987e+01 -2.0265342402540912e+02 1.0716473517601423e+02
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25 -1.4546286558474304e+02 2.0973100984963924e+01 -1.2144545193594621e+02
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26 1.0987371086668497e+02 1.8142219943048167e+02 1.3660135282892755e+01
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27 4.9789361752827517e+01 -2.1702162992279213e+02 8.7170431201336527e+01
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28 -1.7608385545374182e+02 7.3301751536276697e+01 -1.1852451219399934e+02
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29 1.2668895933351085e+02 1.4371758496011822e+02 3.1331338337280808e+01
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run_vdwl: 146.969929538219
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run_coul: 231.547264708378
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run_stress: ! |2-
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6.0915005812817071e+02 6.3099735259936688e+02 4.5850632798383162e+02 -3.1002780229416248e+02 -2.9989789593280726e+01 1.3053414712792963e+02
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run_forces: ! |2
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1 1.5318919274287161e+01 7.9282402689767522e+01 6.1573406995103099e+01
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2 1.9396975672712376e+01 1.2345006413759098e+01 -2.5332936418250078e+01
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3 -2.4626010953940070e+02 1.0353987528938436e+02 8.5144848313417469e+01
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4 -8.8799791960752703e+00 3.3241585635154105e+00 -6.4497294227693063e+00
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5 -2.3921300208834291e+00 -1.8640442852709882e+00 1.0409771277454372e+01
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6 1.1514350991129784e+02 -9.9343275643233497e+01 -1.4128643682471943e+02
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7 4.4121956417521897e+00 -1.0659283249353107e+01 -4.1672995676673636e+01
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8 -1.9867785591059242e+01 2.2748960676152095e+01 5.6456512758704058e+01
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9 1.3497118516138364e+01 6.1641755893752510e+00 5.3035388445873195e+01
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10 6.4064118711318343e+01 -7.5531390986309731e+01 -7.5546937595754869e+01
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11 -7.3191391401304138e+00 -6.8855179514389633e+00 -1.7097024150430183e+01
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12 1.7332128534369886e+01 1.1587338787527001e+01 -6.6950982284603437e+00
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13 7.3167739546895616e+00 -2.7360226017305367e+00 -4.0451096791732105e-01
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14 -4.2029784848341114e+00 8.3858532487319060e-01 -7.1469692881780098e+00
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15 -2.3374757771468560e-01 7.7706239405600224e+00 2.0011108550611731e+00
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16 5.2778367561845492e+01 -6.8528214293833656e+01 1.3739542340740513e+01
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17 -1.8300843740178685e+01 1.7606325466806506e+01 3.7169235758254487e+01
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18 -6.3726844859522769e-01 4.7973204031635337e+00 -6.5667855687451171e+00
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19 2.4124997833840771e+00 -8.7926676388707059e-01 5.4232845317552982e+00
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20 -2.7248694153143038e+00 -3.8904570058984658e+00 3.4619672230089416e+00
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21 -9.8190604496526213e+00 -9.2646576803347855e+00 3.5602737459636401e+01
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22 -1.7981862049227122e+01 -5.1466130088156756e+00 -2.7099140070738564e+01
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23 2.7159819088592272e+01 1.5032333629456989e+01 -7.6944586308781631e+00
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24 1.1638954275987080e+01 -3.2222667812651558e+01 2.1229973339134027e+01
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25 -2.9814604043690224e+01 3.4701667034149346e+00 -2.4986496061386624e+01
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26 1.7326614310426660e+01 2.8422696986266970e+01 2.8029951547009917e+00
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27 2.2656455991073692e+00 -3.4112800647789015e+01 1.0080921171286972e+01
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28 -2.4164736857777790e+01 9.4962437758555840e+00 -1.5922776145711470e+01
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29 2.2535473718625141e+01 2.4637997690668584e+01 5.7705994264820708e+00
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...
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