98 lines
5.4 KiB
YAML
98 lines
5.4 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:20 202
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epsilon: 1e-13
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prerequisites: ! |
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atom full
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pair tip4p/long
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 16
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kspace_style pppm/tip4p 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: tip4p/long 5 2 5 1 0.15 10.0
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pair_coeff: ! |
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* *
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extract: ! |
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cut_coul 0
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qdist 0
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typeO 0
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typeH 0
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typeA 0
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typeB 0
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natoms: 29
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init_vdwl: 0
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init_coul: 220.904588455609
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init_stress: ! |-
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-3.1383502859909637e+01 -4.1960147680811339e+01 -3.8477621894425063e+01 1.2128693576568650e-01 -1.1198174484192357e+01 6.5268101804125758e+00
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init_forces: ! |2
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1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01
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2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
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3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02
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4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
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5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
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6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00
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7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00
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8 -1.4944745220644795e+00 4.5568554935656760e+00 2.3556193252835120e+00
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9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
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10 -2.6110770648963572e-01 3.6476218699487634e-01 -2.2729058550858475e-01
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11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
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12 2.8818523254148416e+00 -5.4162403515017832e-01 1.4388991913191826e+00
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13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
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14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
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15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
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16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00
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17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00
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18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00
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19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
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20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
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21 1.5279888786792322e+00 3.2050984015883812e+00 -6.7676266860945882e+00
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22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
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23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
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24 -1.0816004631366958e+00 6.8108468983813912e+00 -3.6672016067889390e+00
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25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
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26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
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27 -1.5366445967237492e+00 7.3612905716173955e+00 -2.7208485231056985e+00
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28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
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29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
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run_vdwl: 0
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run_coul: 220.048541377423
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run_stress: ! |-
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-3.2535405916224512e+01 -4.2286526215363089e+01 -3.8162304092021678e+01 -4.1742748647560030e-01 -1.2139227317063249e+01 5.8729501738513443e+00
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run_forces: ! |2
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1 2.6131675620626957e+00 -4.8342108816212009e-01 1.7840139015318485e-01
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2 -2.6939257921550613e-01 -2.8744098401696889e+00 -1.1967928088793305e+00
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3 1.2241259773574325e-02 -8.6362408992429140e-02 1.1995342559376516e-02
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4 -7.0078077055623619e-02 1.4087069024816368e-02 -2.4078691820694409e-01
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5 -5.3142614187760306e-01 6.5625399492829017e-01 -7.2314492758889487e-02
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6 1.4298780394211723e+00 -3.8679850343094273e+00 -2.4359369048563075e+00
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7 -2.8086639919708251e-02 8.7464641544273769e-01 3.6888195452226435e+00
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8 -1.4124236133803434e+00 4.5103519470052440e+00 2.3342939104384985e+00
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9 1.5527926392812765e+00 -5.9309339716964642e+00 1.4750811061607958e+00
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10 -2.6235506334999131e-01 3.5757268720932400e-01 -2.3417893643720158e-01
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11 -9.3594544743035835e-01 1.0583939420604174e+00 -5.4054986589332599e-01
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12 2.8734741786398170e+00 -5.2369188362701680e-01 1.4455694473537846e+00
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13 -8.4886198171748181e-02 2.7648979597421929e-02 -1.8007437885365010e-01
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14 -1.0584925211398808e+00 3.7660569088986723e-01 -9.7983950072822318e-02
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15 3.6566403882131659e-01 -2.1408431113338988e-01 -1.0347870333586919e+00
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16 -9.0367294925276953e-01 -4.2277206587351052e-01 2.1071811794978932e+00
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17 -2.3201086740429728e+00 6.3375946426957102e+00 -6.7748049161424788e+00
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18 -1.0367602029395590e-01 4.2968689122358867e+00 -7.6416306203848512e+00
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19 2.4130248299281480e+00 -3.6969491557297141e-01 5.7255889563403839e+00
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20 -2.8499198414634797e+00 -3.8615423159636864e+00 3.6703562849190474e+00
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21 1.6073189487148916e+00 3.0641134602207658e+00 -6.7626425202537233e+00
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22 4.7465898385759111e+00 1.2150390778261659e+00 5.8893287037989293e+00
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23 -6.6490012091986657e+00 -3.9871903064823808e+00 1.2434840445445134e+00
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24 -1.2659430276242256e+00 6.9952346907092071e+00 -3.8287648620264005e+00
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25 5.4119756491924846e+00 -3.6931027143530271e-01 4.3221506404676067e+00
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26 -4.6115283404180980e+00 -6.7996002056086891e+00 -1.0144979626160757e+00
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27 -1.6939302030776722e+00 7.5603906120245083e+00 -2.6741556990278545e+00
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28 6.6722795781933559e+00 -2.2264201542857061e+00 4.2717904189750353e+00
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29 -4.6475400156920399e+00 -5.3273833485575768e+00 -1.6341391006631409e+00
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...
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