add tabulated test for lj/cut/coul/long/dielectric
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 3 Aug 2022
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date_generated: Fri Aug 19 17:21:23 2022
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date_generated: Fri Aug 19 21:59:14 2022
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epsilon: 7.5e-14
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skip_tests: single
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prerequisites: ! |
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@ -12,10 +12,10 @@ 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/dielectric 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify gewald 0.2
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kspace_modify compute no
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input_file: in.dielectric
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pair_style: lj/cut/coul/long/dielectric 8.0
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pair_style: lj/cut/coul/long/dielectric 7.0
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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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@ -28,72 +28,72 @@ extract: ! |
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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: 749.2372261744107
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init_coul: -25.824374943909504
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init_vdwl: 749.2383389865666
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init_coul: -29.71221971477267
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init_stress: ! |2-
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2.1789896124179800e+03 2.1981530585213745e+03 4.6647324596371263e+03 -7.5948722849504702e+02 2.4637932651532140e+01 6.6668980660860927e+02
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2.1789400433718470e+03 2.1980397146355749e+03 4.6647550140640496e+03 -7.5945564545716627e+02 2.4676533122149131e+01 6.6669814022299795e+02
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init_forces: ! |2
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1 -2.3286174143911666e+01 2.6993893821308376e+02 3.3273369487473877e+02
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2 1.5828133163638449e+02 1.3019983831997891e+02 -1.8631981366975234e+02
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3 -1.3528879928885425e+02 -3.8704459199967403e+02 -1.4568952254605387e+02
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4 -7.8725216791058870e+00 2.1353639321868152e+00 -5.5996517772628991e+00
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5 -2.5270767162654368e+00 -4.0406072393771648e+00 1.2151492124002358e+01
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6 -8.3188058140461067e+02 9.6387411657092673e+02 1.1508655167786897e+03
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7 5.8201968572260881e+01 -3.3607463300398842e+02 -1.7178961567701756e+03
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8 1.4448664584802395e+02 -1.0919588617438859e+02 3.9994713347571820e+02
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9 7.9185218666033961e+01 8.5171943342214746e+01 3.5034639142939841e+02
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10 5.3118452816659021e+02 -6.1040376452915882e+02 -1.8356281990942350e+02
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11 -2.3686858863416718e+00 -5.8898940148828860e+00 -9.6688794102782225e+00
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12 1.7576908939187316e+01 1.0624730172403968e+01 -7.9005863300314649e+00
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13 8.0973592781065875e+00 -3.2099461247138898e+00 -1.5205639881767744e-01
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14 -3.4036114754537570e+00 6.9256385245422691e-01 -8.7523895067458426e+00
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15 -1.9838785840233089e-01 8.4811355785451372e+00 2.9955798222422607e+00
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16 4.6325052415448880e+02 -3.3088620197480122e+02 -1.1892696266455432e+03
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17 -4.5338533090954508e+02 3.1565027690770086e+02 1.2057268653196707e+03
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18 -1.2374146488658828e-02 5.0073709534213147e-02 -1.0609803461877558e-01
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19 3.4925503806831744e-02 -1.2780723408022736e-02 9.7753529761787375e-02
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20 -5.1651694673466510e-02 -7.0354643518170862e-02 7.2110190197053836e-02
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21 -7.1533097401349366e+01 -8.1539714651359105e+01 2.2574085767951271e+02
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22 -1.0805687633420139e+02 -2.6203694278674668e+01 -1.6947622336777971e+02
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23 1.7957295281239053e+02 1.0776197954082497e+02 -5.6245239243178951e+01
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24 3.6564163444451800e+01 -2.1165662588495653e+02 1.1209579541991629e+02
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25 -1.4846188055766945e+02 2.3856102627263009e+01 -1.2479708577213631e+02
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26 1.1187590940118356e+02 1.8778521419450976e+02 1.2667708174227450e+01
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27 5.1775264052639614e+01 -2.2688020067687808e+02 9.0785175512774316e+01
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28 -1.8033786288346332e+02 7.7460473243543007e+01 -1.2200797020049461e+02
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29 1.2857721190478765e+02 1.4942614571460948e+02 3.1218045251443211e+01
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run_vdwl: 719.4456729339532
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run_coul: -25.76570293224264
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1 -2.3292588777246699e+01 2.6993731751639575e+02 3.3274039468449547e+02
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2 1.5828382345778670e+02 1.3019394915153933e+02 -1.8632293060130323e+02
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3 -1.3528920043365289e+02 -3.8704473357812083e+02 -1.4568913245829896e+02
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4 -7.8707258926496371e+00 2.1356853425672426e+00 -5.6012065281215877e+00
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5 -2.5252882625587918e+00 -4.0394641299237755e+00 1.2150688705246949e+01
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6 -8.3186819214950128e+02 9.6387643956118279e+02 1.1508501455609867e+03
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7 5.8195693198998470e+01 -3.3608280861184761e+02 -1.7178924873647909e+03
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8 1.4448423706932473e+02 -1.0920445594263727e+02 3.9995487356489110e+02
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9 7.9188384669439429e+01 8.5176325867131766e+01 3.5034611049825986e+02
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10 5.3118399010135454e+02 -6.1040229655343046e+02 -1.8356344259681435e+02
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11 -2.3696975283542692e+00 -5.8889777298152950e+00 -9.6710851142335130e+00
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12 1.7580386617310278e+01 1.0617043932432946e+01 -7.8966628005662063e+00
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13 8.0952875004741713e+00 -3.2076956388794771e+00 -1.5119427465839053e-01
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14 -3.4060413039933826e+00 6.9491068735290962e-01 -8.7515604769903650e+00
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15 -1.9952806290214026e-01 8.4828943055508343e+00 2.9944309448884558e+00
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16 4.6324832731597348e+02 -3.3087210296838902e+02 -1.1892636352561592e+03
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17 -4.5338538347902175e+02 3.1563966405246697e+02 1.2057220465214600e+03
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18 -5.2181646965579580e-03 7.2889108135111375e-02 -1.2575414103528226e-01
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19 3.1885449830491651e-02 -2.0200369715920357e-02 1.0151604330717051e-01
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20 -5.4227564612496372e-02 -8.1200892813159078e-02 7.7999549632297133e-02
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21 -7.1530066940430387e+01 -8.1524297267480222e+01 2.2572576371085461e+02
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22 -1.0805897042584476e+02 -2.6209514775693375e+01 -1.6946764196296860e+02
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23 1.7956604021794868e+02 1.0775814198609325e+02 -5.6235188692037731e+01
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24 3.6562250499395432e+01 -2.1162539164274028e+02 1.1210369259577286e+02
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25 -1.4845921552132396e+02 2.3842437462573887e+01 -1.2479151143350711e+02
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26 1.1187655655909522e+02 1.8776400665741829e+02 1.2664270889986156e+01
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27 5.1769276885815401e+01 -2.2684533981674861e+02 9.0768849190625190e+01
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28 -1.8033407202947618e+02 7.7442136418510415e+01 -1.2199948575756908e+02
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29 1.2858227699351801e+02 1.4941463786888403e+02 3.1222136998646921e+01
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run_vdwl: 719.4470396574956
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run_coul: -29.65319009326001
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run_stress: ! |2-
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2.1326277434178028e+03 2.1540343134543173e+03 4.3970009687031725e+03 -7.3865219002125025e+02 4.1632846446606379e+01 6.2804905206536716e+02
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2.1325789705936331e+03 2.1539215471342845e+03 4.3970250900481042e+03 -7.3862011690601412e+02 4.1671588676557640e+01 6.2805766457360596e+02
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run_forces: ! |2
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1 -2.0252579201815244e+01 2.6685458181411087e+02 3.2359388407992247e+02
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2 1.5298241409528904e+02 1.2591543640824437e+02 -1.7963667094402868e+02
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3 -1.3353603656114325e+02 -3.7923886687284636e+02 -1.4291812947798098e+02
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4 -7.8389214359943029e+00 2.1280125500666855e+00 -5.5887048693061319e+00
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5 -2.5108529039228342e+00 -4.0134453944926438e+00 1.2102355523523737e+01
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6 -8.0679028747895006e+02 9.2159111835186388e+02 1.0270407076371671e+03
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7 5.5779147495167635e+01 -3.1116108144511156e+02 -1.5746399501309156e+03
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8 1.3450499468984083e+02 -1.0056967489512044e+02 3.8855934583308732e+02
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9 7.6774861780621436e+01 8.2399790304301490e+01 3.3946923108359255e+02
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10 5.2127507824736654e+02 -5.9919375415092372e+02 -1.8126411002328561e+02
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11 -2.3730241143170017e+00 -5.8437712780806397e+00 -9.6148365370632103e+00
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12 1.7553761950386534e+01 1.0618527650873942e+01 -8.0353575511444824e+00
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13 8.0517481167967766e+00 -3.1757790200030929e+00 -1.4931726528844694e-01
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14 -3.3600804083786131e+00 6.7115990920322710e-01 -8.6361682069435872e+00
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15 -2.1638368437653224e-01 8.4990156871962821e+00 3.0193112282028731e+00
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16 4.3475198408543719e+02 -3.1172110706805347e+02 -1.1134925068041150e+03
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17 -4.2474237904608418e+02 2.9626311496056235e+02 1.1301458844347603e+03
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18 -1.3340771308885970e-02 4.9378733609674333e-02 -1.0519157361387783e-01
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19 3.5546988949054559e-02 -1.2428537990035135e-02 9.7968724840998958e-02
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20 -5.1366113905064327e-02 -6.9980325985086869e-02 7.1132663251786313e-02
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21 -7.0458946230250319e+01 -7.9674807337947954e+01 2.2155913668691699e+02
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22 -1.0635699213251543e+02 -2.5959515545050373e+01 -1.6635573249316144e+02
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23 1.7679885317690676e+02 1.0565294621165212e+02 -5.5183923226956011e+01
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24 3.8178454131911899e+01 -2.1007236065697555e+02 1.1252105934021759e+02
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25 -1.4913731726137928e+02 2.3711543343821855e+01 -1.2543384298895135e+02
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26 1.1093701334769027e+02 1.8634553167766404e+02 1.2879180727946098e+01
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27 5.0766748013931959e+01 -2.2279500870246375e+02 8.8545430125799356e+01
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28 -1.7686973159396652e+02 7.5957723646532244e+01 -1.1944584241209397e+02
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29 1.2611763281801188e+02 1.4684369998134144e+02 3.0895656415619463e+01
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1 -2.0258938197728771e+01 2.6685302382619051e+02 3.2360054172956171e+02
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2 1.5298485030216648e+02 1.2590948224095322e+02 -1.7963975334499048e+02
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3 -1.3353643323176092e+02 -3.7923901926316040e+02 -1.4291774890960681e+02
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4 -7.8371262051092128e+00 2.1283292383076589e+00 -5.5902729529350488e+00
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5 -2.5090642501108640e+00 -4.0123086247817454e+00 1.2101553457185680e+01
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6 -8.0677766523563184e+02 9.2159348263532399e+02 1.0270260513196306e+03
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7 5.5772827534120694e+01 -3.1116938788593848e+02 -1.5746369448315863e+03
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8 1.3450232209337696e+02 -1.0057806662816827e+02 3.8856713733767839e+02
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9 7.6778060863082956e+01 8.2404145440177558e+01 3.3946895185311439e+02
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10 5.2127459557471423e+02 -5.9919234052314641e+02 -1.8126477427140244e+02
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11 -2.3740416984708759e+00 -5.8428481893634903e+00 -9.6170505448708301e+00
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12 1.7557252327885823e+01 1.0610854380199145e+01 -8.0313977859781200e+00
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13 8.0496743297627571e+00 -3.1735284757334794e+00 -1.4846450961086299e-01
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14 -3.3625160304324582e+00 6.7350505846971664e-01 -8.6353531133002015e+00
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15 -2.1752112674649707e-01 8.5007654254896448e+00 3.0181471530447892e+00
|
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16 4.3474993894718540e+02 -3.1170709645537937e+02 -1.1134870101938732e+03
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17 -4.2474261479457329e+02 2.9625260630103446e+02 1.1301415222394667e+03
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18 -6.1427631298689514e-03 7.2309926105250472e-02 -1.2469330083238638e-01
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19 3.2490701194955465e-02 -1.9907023820765504e-02 1.0164789643354502e-01
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20 -5.3969093574384938e-02 -8.0876889094963364e-02 7.6947836617562965e-02
|
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21 -7.0456070354596733e+01 -7.9659576371915861e+01 2.2154428937656849e+02
|
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22 -1.0635918930545733e+02 -2.5965331729225522e+01 -1.6634729564809081e+02
|
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23 1.7679221913081423e+02 1.0564927745975157e+02 -5.5173971454399108e+01
|
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24 3.8176328121684520e+01 -2.1004160710920615e+02 1.1252900702448888e+02
|
||||
25 -1.4913476641059617e+02 2.3697881643181784e+01 -1.2542833688951691e+02
|
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26 1.1093797786206611e+02 1.8632482151937535e+02 1.2875773953575896e+01
|
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27 5.0760936952120659e+01 -2.2276035690232783e+02 8.8529337501815661e+01
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28 -1.7686630128191297e+02 7.5939482546377860e+01 -1.1943762330584524e+02
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29 1.2612288523965614e+02 1.4683228443032482e+02 3.0899782377657353e+01
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...
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@ -0,0 +1,99 @@
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---
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lammps_version: 3 Aug 2022
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date_generated: Fri Aug 19 22:23:19 2022
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epsilon: 7.5e-14
|
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skip_tests: single
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prerequisites: ! |
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atom dielectric
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pair lj/cut/coul/long/dielectric
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kspace pppm/dielectric
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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 16
|
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kspace_style pppm/dielectric 1.0e-6
|
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kspace_modify gewald 0.2
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kspace_modify compute no
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input_file: in.dielectric
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pair_style: lj/cut/coul/long/dielectric 7.0
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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: 749.2383389865666
|
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init_coul: -29.712219961745827
|
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init_stress: ! |2-
|
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2.1789400432906150e+03 2.1980397145598190e+03 4.6647550140877775e+03 -7.5945564550748713e+02 2.4676533203855477e+01 6.6669814017620854e+02
|
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init_forces: ! |2
|
||||
1 -2.3292588765734763e+01 2.6993731748791504e+02 3.3274039467117694e+02
|
||||
2 1.5828382346796397e+02 1.3019394917381771e+02 -1.8632293062116526e+02
|
||||
3 -1.3528920043525699e+02 -3.8704473357547846e+02 -1.4568913245675679e+02
|
||||
4 -7.8707258958009954e+00 2.1356853412282484e+00 -5.6012065273583236e+00
|
||||
5 -2.5252882698123909e+00 -4.0394641331885479e+00 1.2150688710130748e+01
|
||||
6 -8.3186819215268474e+02 9.6387643957823877e+02 1.1508501455545584e+03
|
||||
7 5.8195693181854310e+01 -3.3608280861428182e+02 -1.7178924873749020e+03
|
||||
8 1.4448423708954735e+02 -1.0920445594079295e+02 3.9995487355847928e+02
|
||||
9 7.9188384669348409e+01 8.5176325862687023e+01 3.5034611050507141e+02
|
||||
10 5.3118399010037786e+02 -6.1040229656333452e+02 -1.8356344258627107e+02
|
||||
11 -2.3696975340744162e+00 -5.8889777265602286e+00 -9.6710851175851662e+00
|
||||
12 1.7580386617568756e+01 1.0617043926306215e+01 -7.8966627866879486e+00
|
||||
13 8.0952875031972766e+00 -3.2076956361874518e+00 -1.5119427669439750e-01
|
||||
14 -3.4060413075628424e+00 6.9491069223925683e-01 -8.7515604784427357e+00
|
||||
15 -1.9952806080766042e-01 8.4828943098074543e+00 2.9944309411228849e+00
|
||||
16 4.6324832731175889e+02 -3.3087210295565546e+02 -1.1892636352567051e+03
|
||||
17 -4.5338538348127810e+02 3.1563966403480572e+02 1.2057220465404623e+03
|
||||
18 -5.2181725365788969e-03 7.2889096961409425e-02 -1.2575412007030390e-01
|
||||
19 3.1885458987952850e-02 -2.0200357660708088e-02 1.0151603957996415e-01
|
||||
20 -5.4227575573511856e-02 -8.1200898711079758e-02 7.7999547088557969e-02
|
||||
21 -7.1530066928876678e+01 -8.1524297274911603e+01 2.2572576369614163e+02
|
||||
22 -1.0805897041800637e+02 -2.6209514766279671e+01 -1.6946764195266354e+02
|
||||
23 1.7956604019880396e+02 1.0775814198354502e+02 -5.6235188691393731e+01
|
||||
24 3.6562250504145240e+01 -2.1162539163697124e+02 1.1210369261838107e+02
|
||||
25 -1.4845921551709685e+02 2.3842437464962465e+01 -1.2479151143681214e+02
|
||||
26 1.1187655654998798e+02 1.8776400664585410e+02 1.2664270876894689e+01
|
||||
27 5.1769276897943115e+01 -2.2684533981111593e+02 9.0768849190027851e+01
|
||||
28 -1.8033407202439554e+02 7.7442136419894737e+01 -1.2199948575206730e+02
|
||||
29 1.2858227698801358e+02 1.4941463787286654e+02 3.1222136986460132e+01
|
||||
run_vdwl: 719.4470396574953
|
||||
run_coul: -29.653190561072687
|
||||
run_stress: ! |2-
|
||||
2.1325789704593140e+03 2.1539215469678184e+03 4.3970250900325609e+03 -7.3862011690475572e+02 4.1671588718552556e+01 6.2805766449371924e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0258938181153660e+01 2.6685302378855795e+02 3.2360054172735954e+02
|
||||
2 1.5298485031190913e+02 1.2590948226081667e+02 -1.7963975335757499e+02
|
||||
3 -1.3353643323287460e+02 -3.7923901926033227e+02 -1.4291774890822694e+02
|
||||
4 -7.8371262083074544e+00 2.1283292379226557e+00 -5.5902729514655007e+00
|
||||
5 -2.5090642557205660e+00 -4.0123086278690421e+00 1.2101553460860075e+01
|
||||
6 -8.0677766523947253e+02 9.2159348264823223e+02 1.0270260513102028e+03
|
||||
7 5.5772827534043152e+01 -3.1116938788216396e+02 -1.5746369448431726e+03
|
||||
8 1.3450232211517186e+02 -1.0057806663099079e+02 3.8856713734444173e+02
|
||||
9 7.6778060855709768e+01 8.2404145437825520e+01 3.3946895186015166e+02
|
||||
10 5.2127459557538145e+02 -5.9919234053461764e+02 -1.8126477426317228e+02
|
||||
11 -2.3740417043436124e+00 -5.8428481849852707e+00 -9.6170505494386997e+00
|
||||
12 1.7557252325475982e+01 1.0610854376978708e+01 -8.0313977779400414e+00
|
||||
13 8.0496743340217787e+00 -3.1735284732734690e+00 -1.4846451288291188e-01
|
||||
14 -3.3625160323768650e+00 6.7350506241206365e-01 -8.6353531159274475e+00
|
||||
15 -2.1752112634679505e-01 8.5007654295399746e+00 3.0181471491148644e+00
|
||||
16 4.3474993892613918e+02 -3.1170709642929285e+02 -1.1134870101998849e+03
|
||||
17 -4.2474261478600022e+02 2.9625260628935746e+02 1.1301415222570972e+03
|
||||
18 -6.1427733453667211e-03 7.2309912305671076e-02 -1.2469328586456262e-01
|
||||
19 3.2490708287754820e-02 -1.9907013549971677e-02 1.0164789826365245e-01
|
||||
20 -5.3969100158168110e-02 -8.0876892345253762e-02 7.6947829003897669e-02
|
||||
21 -7.0456070347078210e+01 -7.9659576377389470e+01 2.2154428936791317e+02
|
||||
22 -1.0635918929421609e+02 -2.5965331718874261e+01 -1.6634729563560069e+02
|
||||
23 1.7679221910769232e+02 1.0564927745679336e+02 -5.5173971453804469e+01
|
||||
24 3.8176328119144245e+01 -2.1004160711351972e+02 1.1252900703487416e+02
|
||||
25 -1.4913476640669779e+02 2.3697881646697873e+01 -1.2542833689482558e+02
|
||||
26 1.1093797785641119e+02 1.8632482150987437e+02 1.2875773942408888e+01
|
||||
27 5.0760936957614206e+01 -2.2276035690123251e+02 8.8529337503971931e+01
|
||||
28 -1.7686630127361011e+02 7.5939482549756050e+01 -1.1943762330290049e+02
|
||||
29 1.2612288523470006e+02 1.4683228443336608e+02 3.0899782367019007e+01
|
||||
...
|
||||
Reference in New Issue
Block a user