99 lines
5.5 KiB
YAML
99 lines
5.5 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:36 2022
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epsilon: 5e-13
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skip_tests:
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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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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "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 0
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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: 220.90455535938298
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init_stress: ! |-
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-3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00
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init_forces: ! |2
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1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01
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2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
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3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02
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4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
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5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
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6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00
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7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00
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8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00
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9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
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10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01
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11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
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12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00
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13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
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14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
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15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
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16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00
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17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00
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18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00
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19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
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20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
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21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00
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22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
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23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
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24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00
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25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
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26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
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27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00
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28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
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29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
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run_vdwl: 0
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run_coul: 220.86334820726802
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run_stress: ! |-
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-3.1470779253640760e+01 -4.1975172229753817e+01 -3.8436275607335894e+01 8.1781431494844209e-02 -1.1280185768529634e+01 6.4589599260454849e+00
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run_forces: ! |2
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1 2.6126721373267778e+00 -5.1384149607139928e-01 1.8262776526672733e-01
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2 -2.0233943395292947e-01 -2.8461408755101711e+00 -1.2059157336151138e+00
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3 1.3418048055888844e-02 -8.4298065586250623e-02 1.3663159824193010e-02
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4 -7.8373011560401495e-02 1.6197335592831999e-02 -2.3716932400378021e-01
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5 -5.4542163691896994e-01 6.5615633696780862e-01 -6.9295425054217458e-02
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6 1.4628990164108011e+00 -3.8942462058396154e+00 -2.5320617121804587e+00
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7 -6.5024199365023488e-02 8.8941390323221492e-01 3.7938019413853290e+00
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8 -1.4863229232500490e+00 4.5523492648959873e+00 2.3547463214159232e+00
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9 1.5601502427039782e+00 -5.8628479230028114e+00 1.3784241946325972e+00
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10 -2.6137072522821686e-01 3.6429055724338488e-01 -2.2799172462909839e-01
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11 -9.3740796794171599e-01 1.0566231843413287e+00 -5.5607360201687261e-01
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12 2.8815448499254384e+00 -5.4026761806574441e-01 1.4400576075789646e+00
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13 -7.6643387750816555e-02 3.7584628615999968e-02 -1.8322371069434826e-01
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14 -1.0560945158388588e+00 3.6837306207388432e-01 -1.0627100037424113e-01
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15 3.5328495213033484e-01 -1.9374502177914096e-01 -1.0174842904826447e+00
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16 -9.0605712876756495e-01 -4.1048281585346552e-01 2.0876805215362397e+00
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17 -2.2835060013581376e+00 6.2153331137334842e+00 -6.6717040171043740e+00
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18 3.2180978436188923e-01 4.7437893966680686e+00 -7.8653662538049369e+00
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19 2.0288522291323581e+00 -6.9155098837552076e-01 5.5492944084309137e+00
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20 -2.8992048246646975e+00 -3.9809854219991765e+00 4.0844277578891299e+00
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21 1.5321742492121815e+00 3.1881589401464372e+00 -6.7564012771646125e+00
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22 4.4874105861042590e+00 1.0722318617276856e+00 5.8247490358768745e+00
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23 -6.3193967984917281e+00 -3.9592298112882309e+00 1.3095745914394106e+00
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24 -1.0991319457135824e+00 6.8191011851011458e+00 -3.6792341920588876e+00
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25 5.0094926319648785e+00 -5.0907691134122246e-01 3.9588366197029314e+00
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26 -4.3929273308583143e+00 -6.5024222851550268e+00 -8.3283568838929034e-01
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27 -1.5490455062947230e+00 7.3707637100993928e+00 -2.7118323367419230e+00
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28 6.4196385695870228e+00 -2.1793889995975908e+00 4.1759747819576800e+00
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29 -4.5250799589600685e+00 -5.1818420409742814e+00 -1.5009984186221175e+00
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...
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