add unit test YAML file for DRIP pair style
This commit is contained in:
Axel Kohlmeyer
125
unittest/force-styles/tests/manybody-pair-drip.yaml
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125
unittest/force-styles/tests/manybody-pair-drip.yaml
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---
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lammps_version: 30 Jul 2021
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date_generated: Tue Aug 17 14:10:50 2021
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epsilon: 5e-14
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skip_tests: single
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prerequisites: ! |
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pair drip
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atom full
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.bilayer
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pair_style: hybrid/overlay drip
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pair_coeff: ! |
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* * drip C.drip C C C
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extract: ! ""
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natoms: 48
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init_vdwl: -1.1171061429439093
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init_coul: 0
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init_stress: ! |-
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-6.9372049706365035e-01 -6.9064113154966333e-01 1.1515233668963607e+00 0.0 0.0 -1.4292420626121039e-02
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init_forces: ! |2
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1 1.4969082430352958e-03 -3.2939836241196573e-05 -1.3240430862322900e-02
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2 8.0767187286290179e-04 1.0588928659053852e-03 -3.1123566690577253e-02
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3 -3.4497099855045673e-04 3.4248846132303140e-05 -1.0175437155229471e-02
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4 -2.4589156252144417e-04 1.8156645561760292e-05 -2.9695125191752228e-02
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5 1.4969082430352932e-03 -3.2939836241182343e-05 -1.3240430862323165e-02
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6 8.0767187286288694e-04 1.0588928659049949e-03 -3.1123566690577420e-02
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7 -3.4497099855038821e-04 3.4248846132523362e-05 -1.0175437155229110e-02
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8 -2.4589156252142683e-04 1.8156645561707817e-05 -2.9695125191752388e-02
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9 -1.3423014800966740e-04 7.4485503462573500e-08 -1.0127230298720345e-02
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10 -1.2282979196216780e-04 -5.3179137282562149e-06 -2.9857221873835556e-02
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11 1.3420646745295351e-04 7.2570324572774139e-08 -1.0127289412755367e-02
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12 1.2281957667447806e-04 -5.2981576756526129e-06 -2.9857246714720800e-02
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13 -1.3423014800966089e-04 7.4485503475472118e-08 -1.0127230298720606e-02
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14 -1.2282979196215913e-04 -5.3179137286977698e-06 -2.9857221873835549e-02
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15 1.3420646745295687e-04 7.2570324835217239e-08 -1.0127289412755180e-02
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16 1.2281957667447502e-04 -5.2981576756378754e-06 -2.9857246714720957e-02
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17 3.4500424726267094e-04 3.4247597717764226e-05 -1.0175497243327751e-02
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18 2.4590943990438825e-04 1.8176873676577221e-05 -2.9695147824251051e-02
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19 -1.4969178111888977e-03 -3.2939169475935731e-05 -1.3240431836380913e-02
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20 -8.0767953495986997e-04 1.0588933379664879e-03 -3.1123564482199977e-02
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21 3.4500424726266232e-04 3.4247597717770589e-05 -1.0175497243328002e-02
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22 2.4590943990438212e-04 1.8176873676178533e-05 -2.9695147824251072e-02
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23 -1.4969178111887745e-03 -3.2939169475980779e-05 -1.3240431836380712e-02
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24 -8.0767953495988450e-04 1.0588933379664870e-03 -3.1123564482199943e-02
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25 -3.4497099855045933e-04 -3.4248846132324567e-05 1.0175437155229457e-02
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26 8.0767187286290309e-04 -1.0588928659053826e-03 3.1123566690577247e-02
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27 1.4969082430351102e-03 3.2939836241083992e-05 1.3240430862322843e-02
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28 -2.4589156252142509e-04 -1.8156645561688708e-05 2.9695125191752263e-02
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29 -3.4497099855046193e-04 -3.4248846132538534e-05 1.0175437155229280e-02
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30 8.0767187286257902e-04 -1.0588928659051909e-03 3.1123566690576712e-02
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31 1.4969082430352915e-03 3.2939836241593784e-05 1.3240430862323165e-02
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32 -2.4589156252143897e-04 -1.8156645561741183e-05 2.9695125191752519e-02
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33 1.3420646745296197e-04 -7.2570324595813435e-08 1.0127289412755341e-02
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34 -1.2282979196217170e-04 5.3179137282585121e-06 2.9857221873835549e-02
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35 -1.3423014800966349e-04 -7.4485503448870201e-08 1.0127230298720332e-02
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36 1.2281957667447611e-04 5.2981576756533134e-06 2.9857246714720946e-02
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37 1.3420646745295709e-04 -7.2570324815599003e-08 1.0127289412755423e-02
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38 -1.2282979196223502e-04 5.3179137282683716e-06 2.9857221873835008e-02
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39 -1.3423014800966436e-04 -7.4485503047341829e-08 1.0127230298720473e-02
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40 1.2281957667448912e-04 5.2981576756629069e-06 2.9857246714721068e-02
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41 -1.4969178111890833e-03 3.2939169476025510e-05 1.3240431836380942e-02
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42 2.4590943990438738e-04 -1.8176873676568727e-05 2.9695147824251211e-02
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43 3.4500424726266921e-04 -3.4247597717747861e-05 1.0175497243327740e-02
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44 -8.0767953495988342e-04 -1.0588933379665052e-03 3.1123564482200137e-02
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45 -1.4969178111890772e-03 3.2939169475814605e-05 1.3240431836381151e-02
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46 2.4590943990439947e-04 -1.8176873676638302e-05 2.9695147824250822e-02
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47 3.4500424726267181e-04 -3.4247597717339300e-05 1.0175497243327872e-02
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48 -8.0767953495988081e-04 -1.0588933379665191e-03 3.1123564482200175e-02
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run_vdwl: -1.117107802396835
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run_coul: 0
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run_stress: ! |-
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-6.9372331738514981e-01 -6.9064389597684106e-01 1.1514755915204005e+00 0.0 0.0 -1.4292266024218578e-02
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run_forces: ! |2
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1 1.4968783498999268e-03 -3.2942052376323016e-05 -1.3240066826206463e-02
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2 8.0765258918550525e-04 1.0588876993623385e-03 -3.1122680612106914e-02
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3 -3.4497601095719033e-04 3.4248722599748424e-05 -1.0175117216209249e-02
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4 -2.4589406964898274e-04 1.8152777475380989e-05 -2.9694273916151235e-02
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5 1.4968783498999624e-03 -3.2942052376244425e-05 -1.3240066826206844e-02
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6 8.0765258918545808e-04 1.0588876993621239e-03 -3.1122680612107538e-02
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7 -3.4497601095719900e-04 3.4248722599828465e-05 -1.0175117216209020e-02
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8 -2.4589406964903478e-04 1.8152777475390449e-05 -2.9694273916151363e-02
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9 -1.3423039571159017e-04 7.4352071961005858e-08 -1.0126910355491514e-02
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10 -1.2282852371682442e-04 -5.3193547176900636e-06 -2.9856374341201718e-02
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11 1.3420671579929917e-04 7.2436845184776077e-08 -1.0126969468728588e-02
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12 1.2281830883230783e-04 -5.2995986749039537e-06 -2.9856399181457216e-02
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13 -1.3423039571157673e-04 7.4352071584718248e-08 -1.0126910355491585e-02
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14 -1.2282852371668521e-04 -5.3193547179922104e-06 -2.9856374341201371e-02
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15 1.3420671579938970e-04 7.2436845150855372e-08 -1.0126969468727908e-02
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16 1.2281830883232204e-04 -5.2995986749016624e-06 -2.9856399181457466e-02
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17 3.4500925912102327e-04 3.4247474141055654e-05 -1.0175177303529336e-02
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18 2.4591194664583894e-04 1.8173005537505662e-05 -2.9694296547973523e-02
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19 -1.4968879181501723e-03 -3.2941385606868446e-05 -1.3240067800288987e-02
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20 -8.0766025129906183e-04 1.0588881713794161e-03 -3.1122678403683279e-02
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21 3.4500925912095290e-04 3.4247474141253548e-05 -1.0175177303529138e-02
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22 2.4591194664620069e-04 1.8173005537513167e-05 -2.9694296547973627e-02
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23 -1.4968879181501166e-03 -3.2941385606789733e-05 -1.3240067800288646e-02
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24 -8.0766025129901347e-04 1.0588881713797244e-03 -3.1122678403683594e-02
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25 -3.4497543410367832e-04 -3.4248542243049007e-05 1.0175095227569254e-02
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26 8.0765525409005174e-04 -1.0588882853031821e-03 3.1122706902410268e-02
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27 1.4968776819200879e-03 3.2942887158314040e-05 1.3240038417764373e-02
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28 -2.4589307728119323e-04 -1.8153131107501511e-05 2.9694296702257997e-02
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29 -3.4497543410356470e-04 -3.4248542242962311e-05 1.0175095227569283e-02
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30 8.0765525408991665e-04 -1.0588882853032810e-03 3.1122706902410369e-02
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31 1.4968776819200670e-03 3.2942887158584385e-05 1.3240038417764520e-02
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32 -2.4589307728105619e-04 -1.8153131107580197e-05 2.9694296702258274e-02
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33 1.3420649407712329e-04 -7.2457679971971299e-08 1.0126947778852728e-02
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34 -1.2282857182875856e-04 5.3192999898934757e-06 2.9856397351700922e-02
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35 -1.3423017399030691e-04 -7.4372916307303659e-08 1.0126888665729796e-02
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36 1.2281835687551147e-04 5.2995439452943477e-06 2.9856422192021229e-02
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37 1.3420649407688346e-04 -7.2457680016867857e-08 1.0126947778853273e-02
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38 -1.2282857182861024e-04 5.3192999901346361e-06 2.9856397351700859e-02
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39 -1.3423017399036286e-04 -7.4372916328267513e-08 1.0126888665730093e-02
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40 1.2281835687550854e-04 5.2995439452834599e-06 2.9856422192021292e-02
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41 -1.4968872501543050e-03 3.2942220392413755e-05 1.3240039391837519e-02
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42 2.4591095432896623e-04 -1.8173359176526104e-05 2.9694319334136906e-02
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43 3.4500868225182334e-04 -3.4247293770650532e-05 1.0175155314768796e-02
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44 -8.0766291618553391e-04 -1.0588887573257195e-03 3.1122704693977713e-02
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45 -1.4968872501544524e-03 3.2942220392554349e-05 1.3240039391837150e-02
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46 2.4591095432885027e-04 -1.8173359176560751e-05 2.9694319334136628e-02
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47 3.4500868225184405e-04 -3.4247293770696435e-05 1.0175155314768848e-02
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48 -8.0766291618553099e-04 -1.0588887573256150e-03 3.1122704693978008e-02
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...
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