101 lines
5.6 KiB
YAML
101 lines
5.6 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:42 2021
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epsilon: 3e-13
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prerequisites: ! |
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atom full
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pair hybrid/overlay
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pair coul/long/soft
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pair lj/cut
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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: hybrid/overlay coul/long/soft 4.0 6.0 8.0 lj/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5
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2 2 lj/cut 0.005 1.0
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2 4 lj/cut 0.005 0.5
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3 3 lj/cut 0.02 3.2
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4 4 lj/cut 0.015 3.1
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5 5 lj/cut 0.015 3.1
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* * coul/long/soft 0.23
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extract: ! |
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lambda 2
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scale 2
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natoms: 29
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init_vdwl: 8.07036960332133
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init_coul: 0.250616636637181
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init_stress: ! |2-
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3.3318331341780379e+01 4.0258582287659699e+01 2.6723566043088852e+01 -3.2839183131153762e+00 -8.9320581791877558e+00 -1.7911132107077634e+01
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init_forces: ! |2
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1 -1.2664775714938474e-02 2.6532332250218386e-02 8.8675235967460402e-03
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2 2.2881614624250101e-03 -3.4718325274176861e-03 -5.6923674871682400e-03
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3 -1.0366459654154854e+01 1.0666349339503686e+01 6.9464292526455500e+00
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4 -5.9689442718514789e-06 -2.7564986122111640e-05 -2.0090962250850290e-04
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5 -7.8024804119438665e-04 6.4214274105036176e-04 -4.1327552517583506e-04
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6 1.0314488630148473e+01 -1.0616776978871707e+01 -6.9580626725994152e+00
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7 7.0613584193556572e-03 5.8490065623709271e-03 4.8384847696894906e-03
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8 1.1781716921971410e-02 -2.4449721450384689e-02 -5.0095864748099283e-03
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9 2.3382357298030276e-03 -4.9795743974983360e-03 4.7253558082075466e-03
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10 -2.6590360258707150e+01 -2.4970276351674769e+00 -3.1129601743694533e+00
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11 -7.3134792923597173e-04 1.9032215032672836e-03 -9.3256681902429458e-04
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12 1.7392504041553195e+01 1.6614500294616306e+01 -1.1525610409038258e+01
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13 -4.4725111516160211e-04 6.6683414109912768e-05 -3.9496633116822952e-04
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14 -9.2661730373943922e-04 1.0140352410632476e-04 3.6534949992148079e-04
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15 2.9024791889284857e-04 -6.6951656531770280e-04 -1.6089489608169978e-03
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16 9.2550930968778164e+00 -1.4172764303211066e+01 1.4650722766335498e+01
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17 -7.1372956122013505e-03 1.1866425429197226e-02 -1.0987945058536855e-02
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18 -4.6110042616733940e-03 -3.6918674054879285e-03 3.9200722210762330e-03
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19 -8.3531902264878861e-04 -3.4187691542251252e-03 1.1970472261388270e-03
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20 4.8722089844996472e-05 -9.0967451046265909e-04 5.8029083649897167e-04
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21 -1.1990806097734185e-03 2.6709175185908756e-03 -3.6321508238329304e-05
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22 5.3880228206077779e-05 -9.1632610286722675e-04 4.5622118470204064e-04
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23 3.2985381911583767e-04 -9.5991952060535976e-04 5.6180196557683779e-04
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24 5.6668048368229014e-04 2.3650235314503863e-03 -8.5981331877763186e-04
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25 -1.2694754165569323e-03 -1.2688103177448281e-03 -4.7551120820740658e-04
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26 -7.2960242884551047e-05 -1.4230179247312527e-03 5.6686642501669303e-04
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27 -1.4965727761262813e-03 2.5382973054268645e-03 -1.1621717469704692e-03
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28 5.3244608348053033e-04 -1.5238550051417405e-03 6.4940813491634836e-04
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29 1.6207581161454922e-03 -1.1057207815271884e-03 5.2719941898918515e-04
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run_vdwl: 8.04575303732549
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run_coul: 0.250424874957335
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run_stress: ! |2-
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3.3248117757660225e+01 4.0121187333028409e+01 2.6631046971692410e+01 -3.2415913680324784e+00 -8.9641268171316373e+00 -1.7836648325526387e+01
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run_forces: ! |2
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1 -1.2621618633247523e-02 2.6445311660778285e-02 8.8455538620465859e-03
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2 2.2813863905827383e-03 -3.4676792234678987e-03 -5.6871974246311824e-03
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3 -1.0349444852930485e+01 1.0646088700807303e+01 6.9275811645214400e+00
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4 -5.9855855441538127e-06 -2.7358483128221356e-05 -2.0239976432235362e-04
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5 -7.7980828944355278e-04 6.4238697608266836e-04 -4.1223289414248754e-04
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6 1.0297653308090030e+01 -1.0596642642101703e+01 -6.9391771198065610e+00
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7 7.0596271162234594e-03 5.8416136587964747e-03 4.8304400482313600e-03
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8 1.1743467937318373e-02 -2.4368370371460474e-02 -4.9929709211399241e-03
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9 2.3377563446109616e-03 -4.9843785266564357e-03 4.7274934895631584e-03
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10 -2.6504272816622205e+01 -2.5467737861189477e+00 -3.0404980344006880e+00
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11 -7.3132449972175616e-04 1.9046934954095444e-03 -9.3201958960163343e-04
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12 1.7368456567504101e+01 1.6578004412953426e+01 -1.1513126562551951e+01
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13 -4.4707924824132682e-04 6.4701902774150319e-05 -3.9403068037557724e-04
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14 -9.3064708097139522e-04 9.9320520432717352e-05 3.6413397577619475e-04
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15 2.9266369831891845e-04 -6.6901023144687961e-04 -1.6065216859902415e-03
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16 9.1928705075653845e+00 -1.4086392215977925e+01 1.4565742062506375e+01
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17 -7.1347150355124183e-03 1.1872210024815300e-02 -1.0988299865763104e-02
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18 -4.6090959178726422e-03 -3.6846444287922811e-03 3.9249678187756780e-03
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19 -8.3580317458288188e-04 -3.4249225601077926e-03 1.1996378615643690e-03
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20 5.1737152983203196e-05 -9.0524987008056012e-04 5.7171495062024525e-04
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21 -1.1981858486129239e-03 2.6620938163051341e-03 -3.3107989726000896e-05
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22 5.6578657221595620e-05 -9.1210109274013460e-04 4.5407292683930536e-04
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23 3.2723037850410048e-04 -9.5765039235482441e-04 5.5955166867300589e-04
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24 5.6376243719201738e-04 2.3627626804375531e-03 -8.6222231333610679e-04
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25 -1.2623616561313598e-03 -1.2638134934896206e-03 -4.6679133642703828e-04
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26 -7.4995088247149954e-05 -1.4225922922816211e-03 5.6487216135638453e-04
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27 -1.4983516556868650e-03 2.5396068270423181e-03 -1.1571072673648762e-03
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28 5.3486582538735746e-04 -1.5239493387790301e-03 6.4718455654824616e-04
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29 1.6181821686505897e-03 -1.1074508202444796e-03 5.2376814420771888e-04
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...
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