add test
This commit is contained in:
Axel Kohlmeyer
108
unittest/force-styles/tests/atomic-pair-pedone.yaml
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108
unittest/force-styles/tests/atomic-pair-pedone.yaml
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---
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lammps_version: 7 Feb 2024
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tags: generated
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date_generated: Tue Apr 9 00:55:35 2024
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epsilon: 7.5e-13
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skip_tests:
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prerequisites: ! |
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pair pedone
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pair coul/dsf
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pre_commands: ! |
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echo screen
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atom_modify map array
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units metal
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atom_style charge
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lattice fcc 4.01
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region box block 0 2 0 2 0 2
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create_box 2 box
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create_atoms 1 box
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displace_atoms all random 0.1 0.1 0.1 623426
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mass 1 40.0
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mass 2 16.0
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set type 1 type/fraction 2 0.5 998877
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set type 1 charge 1.2
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set type 2 charge -1.2
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velocity all create 100 4534624 loop geom
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post_commands: ! ""
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input_file: in.empty
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pair_style: hybrid/overlay pedone 8.0 coul/dsf 0.05 8.0
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pair_coeff: ! |
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* * coul/dsf
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1 2 pedone 0.030211 2.241334 2.923245 5.0
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extract: ! ""
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natoms: 32
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init_vdwl: -0.0665310358219357
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init_coul: -127.6163776098739
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init_stress: ! |-
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-2.3798091859476976e+01 -4.4301374997327507e+01 -2.5216703497806876e+01 5.0033445416457871e+00 1.9280305667155409e-01 -5.7276232523726684e+01
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init_forces: ! |2
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1 1.3073632326534870e+00 -3.2429738681742792e+00 -1.7099417191488684e+00
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2 -8.3705036138414046e-01 8.0353584266171616e+00 3.3913682687834732e+00
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3 1.0818560581145067e+00 6.9099132514034567e-01 6.1167556058935659e+00
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4 -6.2710844064358016e+00 -8.8172863711956779e+00 -6.6684534850188211e+00
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5 2.8009275201722472e-01 -1.4786965014380788e+00 2.1321277444024961e-01
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6 -9.9288989703360309e-02 3.0598447946183049e+00 2.6318103453792299e+00
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7 -3.0354727856072219e+00 1.3185608958051598e+00 3.6234871371363413e+00
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8 5.0107973369153367e+00 -4.9678283026883481e+00 -6.1723724169003669e+00
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9 -6.1984644705075898e+00 -2.9799814227893018e+00 -1.3748441482899776e+00
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10 6.8107536285568315e-02 -8.8739069067339749e+00 -3.7681638042376306e+00
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11 1.8234653652797568e+00 1.2131153395750858e+00 -4.4370356369254527e+00
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12 -3.9291120685394301e+00 8.8691853439950759e+00 -1.5692168730612222e+00
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13 4.6702794079865138e+00 -4.6169163979594021e+00 -1.3122734601037633e+00
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14 4.1773041925805263e-02 -2.3547324460288279e+00 -1.6447279353216786e+00
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15 2.0722365833660721e+00 -1.0019422555023627e+00 2.6104073487219348e+00
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16 4.2916783350614631e+00 5.5096169144968741e+00 2.3006724289969618e-01
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17 2.4082498440860594e+00 2.6696787176560446e+00 3.5128993885525173e+00
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18 3.4517652966369141e+00 -4.1426989575687410e+00 4.2176442979879578e+00
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19 -1.1176046147684231e+00 5.0328940398931588e+00 6.1257519380014980e+00
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20 4.7468509231464573e+00 4.2199469597557107e+00 -8.2329699129842933e+00
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21 5.0020061977281172e-01 -3.3647150847104186e+00 -3.4598887524741211e+00
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22 1.9520506419122936e+00 2.3651979923945348e+00 1.9720181797014360e+00
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23 3.2442966569252922e+00 9.2843216833145159e-01 4.6188329227490641e+00
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24 -4.6575946049950279e+00 1.0967687663839022e-01 -3.9976316192604568e+00
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25 -8.9413785020343148e+00 2.4727210607473626e+00 3.7067442709566585e+00
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26 1.1716874061013414e+00 -6.0736216396264444e+00 3.9845117464175828e-01
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27 2.1387870187759774e+00 -9.1435206138264991e-01 3.4581293398123467e+00
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28 -5.4478782535808978e+00 3.4790432145054266e+00 2.2429010192272485e+00
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29 -7.5671696619957425e+00 -1.4582005613587536e+00 -3.9567849389679175e+00
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30 3.1224812422083759e-01 1.3076893069851072e+00 1.5385761581288075e+00
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31 3.8386055680087514e+00 2.2553686132183399e+00 -1.3274695466879629e+00
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32 3.6897069703594849e+00 7.5053078678371288e-01 -9.7728316363125556e-01
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run_vdwl: -0.06742277561782369
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run_coul: -127.68271751195428
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run_stress: ! |-
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-2.3806297178025492e+01 -4.4316895193195840e+01 -2.5254836072780368e+01 5.0209948497223582e+00 1.7055834472093545e-01 -5.7287494663992717e+01
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run_forces: ! |2
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1 1.2997020641933310e+00 -3.2350239663736526e+00 -1.7050688745433809e+00
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2 -8.3572424066532003e-01 8.0402293765737038e+00 3.3956062545914456e+00
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3 1.0836471258632296e+00 6.9297747321803072e-01 6.1153135661464022e+00
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4 -6.2598313349821311e+00 -8.8203556192829566e+00 -6.6665767701465706e+00
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5 2.8322280654802090e-01 -1.4771118673264927e+00 2.1396008266630523e-01
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6 -1.0141638512639295e-01 3.0591784597279652e+00 2.6305945323204964e+00
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7 -3.0327048868034510e+00 1.3253988401192618e+00 3.6148521107105029e+00
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8 5.0057890914166592e+00 -4.9739784269295777e+00 -6.1692202056525005e+00
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9 -6.1952678012617710e+00 -2.9845508818852737e+00 -1.3859506135017998e+00
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10 7.2013973735063797e-02 -8.8713720462743293e+00 -3.7634558911332556e+00
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11 1.8266102164821385e+00 1.2110553137559839e+00 -4.4375333397769383e+00
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12 -3.9283678636529071e+00 8.8766836484577585e+00 -1.5675220249481900e+00
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13 4.6671019757569061e+00 -4.6201133188920203e+00 -1.3187332792825426e+00
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14 4.1324530662546217e-02 -2.3574074558279050e+00 -1.6491327637571114e+00
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15 2.0724652949927189e+00 -1.0072438369203511e+00 2.6085158617913011e+00
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16 4.2913453088923355e+00 5.5135935278125805e+00 2.3755962717306273e-01
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17 2.4090363829763493e+00 2.6711900471236665e+00 3.5092518478983830e+00
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18 3.4519384641582418e+00 -4.1370490877871635e+00 4.2170627035346584e+00
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19 -1.1267691964120170e+00 5.0181960916494441e+00 6.1207484114782122e+00
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20 4.7395717088127745e+00 4.2218111236699922e+00 -8.2319492899736098e+00
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21 5.0413228805427845e-01 -3.3662581690603286e+00 -3.4574827782114883e+00
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22 1.9368660298654901e+00 2.3535304623628788e+00 1.9730945530970232e+00
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23 3.2407032811058474e+00 9.3194240849096033e-01 4.6146963207580685e+00
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24 -4.6585790572421297e+00 1.1264779359215171e-01 -3.9896650383731758e+00
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25 -8.9353959619243408e+00 2.4769382206126074e+00 3.7113283637479162e+00
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26 1.1651058966335510e+00 -6.0789379918512596e+00 3.9471356227450671e-01
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27 2.1418176560595272e+00 -9.0723166884109441e-01 3.4625358129121455e+00
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28 -5.4304579326347566e+00 3.4796974840787547e+00 2.2387217391439576e+00
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29 -7.5603224440934609e+00 -1.4579783287307631e+00 -3.9593966192449592e+00
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30 3.1089926399240131e-01 1.2987447699936268e+00 1.5458045789601447e+00
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31 3.8408561944824031e+00 2.2573619234607474e+00 -1.3282018241396365e+00
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32 3.6806875501148628e+00 7.5343570128305359e-01 -9.7447061651936995e-01
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...
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