add rebomos potential with examples and unit test
This commit is contained in:
Axel Kohlmeyer
126
unittest/force-styles/tests/manybody-pair-rebomos.yaml
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126
unittest/force-styles/tests/manybody-pair-rebomos.yaml
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---
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lammps_version: 7 Feb 2024
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tags: slow
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date_generated: Thu Feb 22 09:08:59 2024
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epsilon: 1e-12
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skip_tests:
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prerequisites: ! |
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pair rebomos
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pre_commands: ! |
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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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neigh_modify one 3000
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input_file: in.airebo
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pair_style: rebomos
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pair_coeff: ! |
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* * MoS.rebomos Mo S
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extract: ! ""
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natoms: 48
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init_vdwl: 3158.017726833385
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init_coul: 0
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init_stress: ! |2-
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6.8398718310371441e+03 6.7325636075141883e+03 6.1154248388685965e+03 -3.2850057579078185e+02 -6.6397329123828470e+01 -3.4208234997867203e+02
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init_forces: ! |2
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1 -3.7681565852737293e+00 2.4378308384489483e+02 -2.6969740060923279e+01
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2 2.6266038011491645e+02 -2.0681295165426090e+02 -1.9964225279104706e+01
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3 -2.5778010496370018e+02 -2.3678496612327552e+02 4.3829487525746238e+01
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4 -1.0244959408607365e+01 -2.6794342328905179e+02 -2.6250177085935768e+01
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5 2.2561151172717553e+02 2.0458598509633319e+02 -4.2183143539914880e+01
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6 -2.4766208404861507e+02 1.8231884233051196e+02 1.2358374858464346e+01
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7 -2.8974107341390795e+01 1.1031227139363692e+02 -1.2014739688866064e+02
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8 2.1125868843851663e+02 -2.8863731327540540e+02 1.6869558243398984e+01
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9 -3.1045083889038222e+02 -1.7569259168198960e+02 7.9653354234911163e+01
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10 3.9886149586070935e+01 -1.0347554263069082e+02 1.5430519714983259e+02
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11 1.8975960895859026e+02 1.4943835159807929e+02 -7.3224202319244824e+01
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12 -2.1525843617159188e+02 2.2144411990369784e+02 -1.4893230739895195e+01
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13 -4.5214798787473534e+00 1.1303681465405538e+02 -1.1385660017739841e+02
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14 2.3203040375527121e+02 -3.4422786145586961e+01 1.8438743650405590e+02
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15 -9.7170644212253990e+01 -2.9205504121924292e+02 1.9237141908302370e+01
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16 -5.1044169101209107e+01 -1.4503490444304657e+02 1.5798442448724001e+02
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17 2.8968061091312188e+02 8.7626477818666558e+01 -5.8802357863256212e+01
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18 -1.7269858357220591e+02 8.9805161881631591e+01 -1.7847636055101773e+02
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19 1.0760757939777642e+02 1.2642591396366257e+02 1.5914528700154095e+01
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20 8.4608047558760049e+01 -2.4114295115066687e+02 -8.5792447633922421e+01
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22 -9.8957412653883708e+01 -1.4706747771082254e+02 -4.1887992372999022e+01
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23 1.3739608451158423e+02 2.5576040689729510e+02 3.0309933932861746e+01
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24 -1.7919184387909232e+02 1.4014151619269020e+02 1.6188399417577682e+02
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25 -7.7347072523993347e+01 1.5555894832740958e+02 2.6182670200573220e+01
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26 7.1360176064432650e+01 -2.9346871053231695e+02 -4.0766232856732509e+00
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27 -2.6964124483003886e+01 9.8094028485618843e+00 2.4520760165936114e+01
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28 1.2261226472559841e+02 -2.1507437048459283e+02 -3.0529457478077248e+01
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29 2.2123474818204119e+01 2.8827028167050270e+02 1.0492685172067040e+02
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30 -3.0573547162322302e+02 6.5880918489915032e+01 -1.1459287271946665e+02
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31 6.0299759271951014e+00 1.7876996651274851e+02 -1.2964028093837922e+02
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32 2.3752911820416773e+02 -1.2903240767402318e+02 1.2355068302179771e+02
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33 -2.7462402312452838e+02 -5.3957296643601545e+01 9.5908146508348565e+01
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34 -2.4514118579997412e+01 -1.0385194449627924e+02 1.4149428440602534e+02
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35 1.2613298864651166e+02 6.2171771831118461e+00 -2.0642312645163636e+02
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36 -6.9996802234927173e+01 2.9354514776980676e+02 -2.0963604805137543e+01
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37 5.0241789394721707e+01 2.4495589528252060e+02 -1.1814425338523709e+01
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38 2.2684897209808264e+02 -1.8673318434123004e+02 1.5220428086050066e+00
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39 -2.5107271651763259e+02 -1.6443685417603410e+02 -3.8081572318769169e+01
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40 -5.6754727284178912e+01 -2.5956532443118618e+02 -5.9343761520548126e+00
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41 2.7426370608616236e+02 1.7742153146823480e+02 1.3451000229991498e+01
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42 -2.2732796257204490e+02 2.5279459742055184e+02 -2.7020668313372529e+01
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43 1.6217419052721431e+02 1.3946372126978235e+02 -2.0623397237537300e+00
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44 3.0490806490775839e+01 2.1072542774667330e+01 8.2426559376766466e+00
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45 -1.8440339212966003e+02 -2.5521581334939563e+02 2.6487508881411735e+01
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46 -3.5020523296396959e+01 -2.5119105337038474e+02 8.0096253171487604e+00
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47 3.2722641189388571e+02 9.7949745935413119e+01 -1.1898751818014821e+01
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48 -1.3785292104885133e+02 3.2239007811982697e+02 2.4602884867061839e+01
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run_vdwl: 838.005031679853
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run_coul: 0
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run_stress: ! |2-
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2.0454406617512559e+03 2.1642975706136021e+03 3.2875013790709349e+03 2.4615001869678809e+02 9.3532964794023911e+01 -1.6795786485689854e+02
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run_forces: ! |2
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1 -2.5386905249574866e+01 -9.9909927316940710e+01 1.9622022776949393e+00
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2 -3.6801215363277215e+01 1.3354608905768052e+02 1.3651128931415545e+02
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3 2.1845136723115344e+00 2.3527273580981478e+00 2.4005941692097457e+00
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4 -3.7818914621624749e+01 3.2946537814811997e+01 4.3018847892043375e+01
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5 9.6010433504280890e+00 4.3327442916171194e+01 -1.0513311611209312e+02
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6 8.4308572792324540e+01 -2.3503352214725012e+01 5.0539884405443850e+01
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7 -1.1497740491253731e+01 -6.4938790153209212e+01 3.8948855627091397e+01
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8 -4.2897157525993697e+00 -3.3530261299383611e+01 9.5574489119024229e+00
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9 4.8767710902858741e-01 -3.5176606358955858e+00 -1.4806227207057554e-01
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10 -1.4766722110672411e+01 2.3818988804615220e+01 -5.3134339246512809e+01
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11 -1.3935431402422819e+02 -1.5665571900752980e+02 -3.7627334252485582e+01
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12 7.7074185304589484e+00 -1.2031768398608595e+01 1.8274050209872662e+01
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13 2.3670515505343992e+01 -6.4282829210616583e+01 4.6336363412751325e+01
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14 -2.5980738378663424e+00 8.4167979467127569e+00 -2.3849686761968631e+00
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15 2.6909213334137871e+01 9.4711670949167956e+00 1.4728430099051328e+00
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19 -3.4744179120880638e+01 -2.9727735009574776e+01 1.3758697899848009e+01
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26 -8.6470517146734750e+01 -7.9057942497429794e+00 3.8434105758101332e+01
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27 3.1062776626038996e+01 2.5568916700234454e+00 -2.3812255018358194e+01
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28 -3.6128021960690276e+01 8.8535946500139033e+01 -3.1718315624050986e-01
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32 -4.8419811021707950e+01 1.2083134296973620e+02 -1.4299477119499166e+01
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33 2.5993167832212944e+01 5.4415694550334088e+01 -2.2817585641730194e+01
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34 1.3632918027769463e+01 1.0165209000060044e+02 -6.0709294862836366e+01
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35 -1.7896100047169217e+01 5.7265522876438499e+00 6.7274680861552483e+00
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37 -3.5898678616111592e+00 -7.2362382910010311e+01 -9.3588358281326709e+00
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38 -3.6726824963125949e+01 2.0008528283799198e+01 4.2387983046244827e+01
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39 1.4756349734330427e+00 3.4387817449154888e+01 4.6004570693407864e+01
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40 1.3004687263347805e+01 6.5948251357408196e+01 -9.3870897441198231e+00
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41 -9.2360908880622592e+00 3.0113497063365648e+00 -1.1785409504259610e+01
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42 -1.1795417170666214e+01 -1.1546754933247897e+01 -1.2188857610119777e+01
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43 -6.5511968637617390e-01 -3.9133448932537512e+01 5.5788437875425423e-01
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44 -4.2976958767216473e+01 1.8814792063050870e+01 -3.2742042602021932e+01
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45 1.8589630046648591e+02 5.3367997582431663e+01 3.8324469380182308e+01
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46 2.2463767362468872e+01 7.7485287617829670e+01 2.6113916756613811e+01
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47 3.0703470673161828e+00 2.4966324680483410e+01 -5.0826014249556524e+00
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48 7.6310071304830785e+01 -9.3082908173611301e+01 -1.1280958703044767e+02
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...
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