add test for tabulated coulomb with dielectric
This commit is contained in:
Axel Kohlmeyer
@ -0,0 +1,92 @@
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---
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lammps_version: 3 Aug 2022
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date_generated: Fri Aug 19 20:54:04 2022
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epsilon: 2e-13
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skip_tests: single
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prerequisites: ! |
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atom dielectric
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pair coul/long/dielectric
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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 16
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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 compute no
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input_file: in.dielectric
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pair_style: coul/long/dielectric 8.0
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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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natoms: 29
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init_vdwl: 0
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init_coul: -25.824373603131367
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init_stress: ! |-
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-3.9610587994923635e-01 -7.4286813665995644e-01 -6.6728247305299704e-01 7.8217789094068457e-02 -1.1346072252623003e-01 1.6918118212764396e-01
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init_forces: ! |2
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1 4.7216104462934380e-02 -6.7379301731273853e-03 5.4163373644155102e-03
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2 -4.2146765526178496e-03 -5.0250128130359936e-02 -2.2990057328716226e-02
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3 2.3815375347046105e-04 -1.4584937832189315e-03 2.6171288185344291e-04
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4 -1.4120085918784451e-03 3.1207769838691049e-04 -4.1985554252421085e-03
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5 -9.4009866194139334e-03 1.1543845162166669e-02 -1.2119298922492884e-03
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6 2.6074207937163967e-02 -6.7536906559974935e-02 -4.4632494983226662e-02
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7 -1.4475077750830219e-03 1.5503215730987899e-02 6.6443852738548415e-02
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8 -2.7280627598843522e-02 7.8874345911992161e-02 4.1190657928731979e-02
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9 2.8273414204655321e-02 -1.0106645214829242e-01 2.4634477846464872e-02
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10 -4.2240224470206748e-03 6.1439442546206962e-03 -4.0929936799303929e-03
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11 -1.5670161773936226e-02 1.7870004872456567e-02 -9.8070128073011690e-03
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12 4.9753744762813690e-02 -8.3893412712198207e-03 2.4853444642434976e-02
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13 -1.2816785761452459e-03 -1.3730009392045711e-04 -3.0923978374601830e-03
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14 -1.8339348843397149e-02 6.2020381081693719e-03 -1.6704179918717822e-03
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15 6.1621325980839936e-03 -3.4809788313902514e-03 -1.7581709389175644e-02
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16 -1.2790540342082612e-02 -8.8970719888052975e-03 3.3390920758448239e-02
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17 -4.2110307252021341e-02 1.0729723247412601e-01 -1.1547625586017454e-01
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18 6.4884929624980528e-03 8.3475731246740195e-02 -1.3709854183154668e-01
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19 3.4607038187408401e-02 -1.2541561795102678e-02 9.6010802204901241e-02
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20 -5.0654054681579339e-02 -6.9333704241010444e-02 7.1741099402621800e-02
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21 3.3061232556779771e-02 7.6001742289745017e-02 -1.5486171727778475e-01
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22 3.1531315133385251e-02 -9.8948584101927837e-03 1.0290510193405918e-01
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23 -7.1685639681870736e-02 -5.9047663164963862e-02 6.0573503873945701e-02
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24 -2.7260187772646861e-02 1.5934909808025879e-01 -8.7275619681971894e-02
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25 5.3080129591965654e-02 -5.1026665565825760e-02 5.9321157150739087e-02
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26 -3.5437274087188331e-02 -1.1262003010357569e-01 1.7565099841070908e-02
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27 -3.5148781694739228e-02 1.7448840350799671e-01 -6.3977931657538359e-02
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28 7.5292401885031598e-02 -7.3605855594419858e-02 6.1654300521441670e-02
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29 -3.3420563745726016e-02 -1.0103673748224648e-01 2.0051665545126637e-03
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run_vdwl: 0
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run_coul: -25.843229348178713
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run_stress: ! |-
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-3.9782781315494092e-01 -7.4320946765402718e-01 -6.6661419067723449e-01 7.7567926983787450e-02 -1.1491691518048193e-01 1.6801370802317550e-01
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run_forces: ! |2
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1 4.7221880533334322e-02 -6.7030783213073274e-03 5.4576244098546219e-03
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2 -4.3287552975008504e-03 -5.0294523249699449e-02 -2.3029368984298096e-02
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3 2.3645291086329379e-04 -1.4642110000385395e-03 2.5932604294861552e-04
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4 -1.3953710302938628e-03 3.1229846802902745e-04 -4.2076811169398081e-03
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5 -9.3855268198210981e-03 1.1546919968183111e-02 -1.2175557238915905e-03
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6 2.6005627711930327e-02 -6.7448115527505167e-02 -4.4475309040025099e-02
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7 -1.4075357573137678e-03 1.5434399204901313e-02 6.6215722415749217e-02
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8 -2.7137430092736080e-02 7.8797781531215902e-02 4.1178186508849891e-02
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9 2.8241743059111969e-02 -1.0114905304856170e-01 2.4771463403956022e-02
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10 -4.2292196181123237e-03 6.1362456862796965e-03 -4.1053274612569777e-03
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11 -1.5665405368889187e-02 1.7875002877055166e-02 -9.7781087291844270e-03
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12 4.9748101646415167e-02 -8.3651933022531738e-03 2.4877070820410990e-02
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13 -1.2976388197799172e-03 -1.5732379974212123e-04 -3.0902627987913207e-03
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14 -1.8345399694182394e-02 6.2221579854220919e-03 -1.6529621612890125e-03
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15 6.1915288288057592e-03 -3.5168613763484611e-03 -1.7628610044074185e-02
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16 -1.2794284218936462e-02 -8.9047286945304581e-03 3.3405286179726316e-02
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17 -4.2144527799044956e-02 1.0744929230306376e-01 -1.1559136674336344e-01
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18 5.6069549399630535e-03 8.2580788794795149e-02 -1.3643264796516849e-01
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19 3.5253724056466498e-02 -1.2021165562390301e-02 9.6278790911345988e-02
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20 -5.0403411871664090e-02 -6.8949847576984219e-02 7.0810076078405670e-02
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21 3.3223231441140970e-02 7.5689376538614545e-02 -1.5487578700618174e-01
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22 3.1949987622015126e-02 -9.5690530982046641e-03 1.0303045063193030e-01
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23 -7.2258306889842389e-02 -5.9080638602006678e-02 6.0451301182976369e-02
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24 -2.7691784369915519e-02 1.5978734239548617e-01 -8.7667619741827782e-02
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25 5.3774119445506849e-02 -5.0984743484100647e-02 5.9951028864911646e-02
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26 -3.5670093287876029e-02 -1.1306195990813536e-01 1.7387829597611024e-02
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27 -3.5437691906424054e-02 1.7476783713855215e-01 -6.3774769123689332e-02
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28 7.5593674853851045e-02 -7.3716111051408517e-02 6.1660965151586589e-02
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29 -3.3454644207071414e-02 -1.0121283528838128e-01 1.7922544397181242e-03
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...
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