Merge pull request #4181 from gplummer317/ctip
Charge Transfer Interatomic Potential (CTIP) pair style and qeq fix
This commit is contained in:
Axel Kohlmeyer
92
unittest/force-styles/tests/mol-pair-coul_ctip.yaml
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92
unittest/force-styles/tests/mol-pair-coul_ctip.yaml
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---
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lammps_version: 29 Aug 2024
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tags:
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date_generated: Tue Sep 10 21:29:25 2024
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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 coul/ctip
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pre_commands: ! |
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variable units index metal
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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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timestep 0.001
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pair_modify mix arithmetic
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velocity all scale 10.0
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input_file: in.fourmol
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pair_style: coul/ctip 0.3 8.0
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pair_coeff: ! |
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* * NiO.ctip Ni O Ni O O
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 268.83312357946403
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init_stress: ! |2-
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6.3490063021156979e+00 3.7408695241730894e+00 7.0361156620229268e+00 2.0792271323016851e+00 1.5573754855973017e+00 2.7470162844995999e-01
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init_forces: ! |2
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1 -6.6766498869476165e-01 -5.5042307531553758e-01 9.7032502239632901e-01
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2 7.7521977879752624e-01 5.0872136823803349e-01 -9.8588006812149209e-01
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3 7.0494670150651594e-03 6.7222063121221878e-02 2.9642961180318752e-02
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4 -2.1429412404391085e-02 -2.0950579072655018e-02 -3.3568909100718497e-02
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5 -3.7363529861740602e-02 -2.4923337785193594e-02 1.1516900374344946e-02
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6 -1.0946612479959126e+00 8.9700509334645628e-01 4.9320185843336117e-01
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7 1.1854416475916033e-01 -2.6576678610813409e-01 -1.0899734140877935e+00
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8 6.4955585415778372e-01 -7.6274120860081573e-01 -6.3166430197088130e-01
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9 3.3316295347683439e-01 8.0330773793723831e-02 1.3555612385253035e+00
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10 1.1467966540573368e-01 -2.8828389443679403e-01 3.8986752595171752e-02
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11 -2.4384183205874675e-02 3.3909937515907505e-02 1.8524465479279953e-02
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12 -1.9578368735092340e-02 -6.4486478848736154e-04 1.4237271164103524e-01
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13 1.4680378874991862e-01 -6.6502911869983319e-02 -6.2810542877883603e-03
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14 -1.0152770779985132e-01 2.4657561691070650e-02 -1.6160131249611986e-01
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15 2.0317060148768745e-02 1.5135710002923145e-01 8.7520151900347225e-03
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16 4.0894956691719275e-01 -3.8805473224896847e-01 -1.1465067428171507e+00
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17 -5.6419218424954654e-01 5.9312634326499702e-01 9.1123225799149365e-01
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18 -1.0353302404272195e-01 -3.0606707755299051e-01 1.4428249631391288e+00
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19 -7.4737534024659158e-01 -5.4784645392478748e-01 -8.3742536745705298e-01
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20 8.2767150614670815e-01 8.5638074072256409e-01 -5.2830130487714022e-01
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21 -4.2535085192871286e-01 -4.2523240078604435e-01 1.4034119287909781e+00
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22 -7.0318546735293863e-01 -1.9656967920669050e-01 -1.0670964282227489e+00
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23 1.1119704560782739e+00 6.3955433504897763e-01 -3.1639917324870870e-01
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24 2.9868496682933654e-01 -1.2313751450902117e+00 7.0609939414552292e-01
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25 -1.0090099351955220e+00 1.1559130801748081e-01 -8.2798310388092733e-01
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26 6.9019280914785663e-01 1.1080935733374833e+00 1.0138627381567281e-01
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27 1.9301178235023941e-01 -1.3471486311081766e+00 4.8386252002863672e-01
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28 -1.0539921061236890e+00 4.0997619288717529e-01 -7.0289214632426211e-01
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29 8.7743452785694820e-01 9.3660438688114711e-01 2.1787206316617308e-01
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run_vdwl: 0
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run_coul: 268.4476086884773
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run_stress: ! |2-
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5.9299248883876601e+00 3.4781130547249339e+00 6.5801272741781647e+00 1.8619728227105692e+00 1.4659099790426291e+00 3.5924356392720608e-01
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run_forces: ! |2
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1 -6.0427571725450790e-01 -4.9892889777278226e-01 8.8545319536786815e-01
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2 7.1312454132801029e-01 4.5923931150828301e-01 -9.0158273806646261e-01
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3 6.5930657976885961e-03 6.8086911518340634e-02 3.0298419004164478e-02
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4 -2.0005152917110077e-02 -2.0495734577847459e-02 -3.3168698480578490e-02
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5 -3.6989504598576979e-02 -2.4815949113475184e-02 1.0615514262009192e-02
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6 -1.0766475299916556e+00 8.8359720904052264e-01 4.7219323578273070e-01
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7 1.2279399227984265e-01 -2.6624889781330596e-01 -1.0434209735871274e+00
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8 6.5311135505192497e-01 -7.1476474929937395e-01 -5.5684953652533686e-01
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9 3.1104308514004397e-01 3.7965971349324459e-02 1.2513806890774151e+00
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10 1.1744727580125273e-01 -2.9036328040419229e-01 3.9026787957685875e-02
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11 -2.4486616434667621e-02 3.4101196287017937e-02 1.7731496391806937e-02
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12 -1.8112753214851833e-02 -1.5329987398169501e-03 1.3724246989467195e-01
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13 1.4421485545442478e-01 -6.4023023867411502e-02 -6.4830241578088810e-03
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14 -1.0093704405052448e-01 2.3626240487656585e-02 -1.5594488783666602e-01
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15 1.8113350861168019e-02 1.5003134533333243e-01 9.0410683517616990e-03
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16 3.9564305615954043e-01 -3.8326160090034744e-01 -1.1107744422444059e+00
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17 -5.5350195813896730e-01 5.9523443686042754e-01 8.7501993236997910e-01
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18 -3.5281227598702475e-02 -1.9465990896490087e-01 1.2667234231080493e+00
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19 -6.8038617394630396e-01 -5.1379378261297537e-01 -7.5333352330996883e-01
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20 6.8989560916162340e-01 7.1158296007868249e-01 -4.3113760667659928e-01
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21 -3.8916912422204580e-01 -3.6027897454313712e-01 1.2562100641596712e+00
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22 -6.3524203874677565e-01 -1.8438227441572771e-01 -9.5303869389459417e-01
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23 1.0072567206938428e+00 5.6287061853542042e-01 -2.8243135805657577e-01
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24 2.9449971576480227e-01 -1.1247166291512272e+00 6.5352065873792231e-01
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25 -9.4482316277239342e-01 9.9894478313402951e-02 -7.7751414482791736e-01
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26 6.2907073683814840e-01 1.0167291975732295e+00 1.0258032074544736e-01
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27 1.7910891405692830e-01 -1.2099165608953455e+00 4.2142835781775040e-01
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28 -9.4665562310478557e-01 3.6784596735523806e-01 -6.2528460074895109e-01
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29 7.8459735260262686e-01 8.4137741883098838e-01 2.0249859538405895e-01
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...
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