add tests for a bunch of coulomb only pair styles
This commit is contained in:
Axel Kohlmeyer
86
unittest/force-styles/tests/mol-pair-coul_cut.yaml
Normal file
86
unittest/force-styles/tests/mol-pair-coul_cut.yaml
Normal file
@ -0,0 +1,86 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sun May 31 08:39:49 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair coul/cut
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: coul/cut 8.0
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pair_coeff: ! |
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* *
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extract: ! |
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cut_coul 2
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natoms: 29
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init_vdwl: 0
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init_coul: -127.494586297384
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init_stress: ! |-
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-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
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init_forces: ! |2
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21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
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22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
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23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
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19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
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18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
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20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
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28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
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4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
|
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10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
|
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11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01
|
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12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
|
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14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02
|
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3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
|
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6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00
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7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00
|
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15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01
|
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8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
|
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9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
|
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16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
|
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17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00
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5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
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13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
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2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
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1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
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27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00
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29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
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24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00
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25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00
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26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
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run_vdwl: 0
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run_coul: -133.983254381457
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run_stress: ! |-
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-2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00
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run_forces: ! |2
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21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01
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22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00
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23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00
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19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00
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18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00
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20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00
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28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00
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4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01
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10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01
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11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01
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12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00
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14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02
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3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02
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6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00
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7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00
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15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01
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8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00
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9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00
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16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00
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17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00
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5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02
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13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02
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2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00
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1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01
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27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00
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29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01
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24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00
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25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00
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26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01
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...
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86
unittest/force-styles/tests/mol-pair-coul_debye.yaml
Normal file
86
unittest/force-styles/tests/mol-pair-coul_debye.yaml
Normal file
@ -0,0 +1,86 @@
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---
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lammps_version: 5 May 2020
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date_generated: Sun May 31 08:42:58 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair coul/debye
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: coul/debye 1.4 8.0
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pair_coeff: ! |
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* *
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extract: ! |
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cut_coul 2
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natoms: 29
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init_vdwl: 0
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init_coul: -26.0958890796496
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init_stress: ! |-
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-1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00
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init_forces: ! |2
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21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00
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22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00
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23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00
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19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00
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18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00
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20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00
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28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00
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4 3.4091582723472423e-02 5.9131055809660590e-02 2.2253290544824500e-02
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10 -1.5287561574780426e-01 2.7515208447201661e-01 -3.9858326415550628e-02
|
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11 -2.2896597757377588e-01 2.4852948599182140e-01 -1.5400167795972866e-01
|
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12 5.5229195825635169e-01 -7.7541021533001506e-02 5.9166342088871830e-02
|
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14 -2.6177072418891539e-01 1.0943000884703635e-01 1.9411960297146100e-01
|
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3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02
|
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6 1.0805244849847373e+00 -1.6207705195769049e+00 -2.3720785226712739e+00
|
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7 -1.8788369283566839e-01 6.1820171822647652e-01 2.2139575451010325e+00
|
||||
15 3.0794189652882425e-02 -2.1589650349921966e-01 -2.3038735423531245e-01
|
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8 -3.9917446899664549e-01 1.5633858850922642e+00 2.1738775147317537e+00
|
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9 1.7597038745212415e-01 -1.9040640970370031e+00 -1.3413033146958733e+00
|
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16 -7.6007120576311671e-01 3.5645438018687964e-01 2.5427488090617270e+00
|
||||
17 3.1766096016691303e-01 6.6445554116424110e-01 -3.0572148560937991e+00
|
||||
5 -4.2791014584053322e-02 2.9374841199208368e-01 -1.1326794400517502e-02
|
||||
13 -1.8024482141454290e-01 1.2737423788538763e-01 -4.1589044544211778e-02
|
||||
2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00
|
||||
1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00
|
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27 -1.1315952141902761e+00 7.4960019253452082e+00 -2.6637288364538811e+00
|
||||
29 -2.7543534640139833e+00 -4.6411608299539902e+00 -3.1592271326037225e-01
|
||||
24 -1.5649972189733792e+00 6.8258351148332759e+00 -3.9226950782857548e+00
|
||||
25 3.6046236545073396e+00 -1.7034407981663637e+00 3.4170606424957453e+00
|
||||
26 -2.1334468308925558e+00 -5.1690426109193286e+00 3.8793669461011049e-01
|
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run_vdwl: 0
|
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run_coul: -26.7363942698936
|
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run_stress: ! |-
|
||||
-2.0732300718905861e+01 -1.9209074745869675e+01 -2.3132934645466868e+01 -6.3161596692840760e+00 -5.4218162903831324e+00 1.8861623457646086e+00
|
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run_forces: ! |2
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21 2.1557141464837954e+00 2.5413992048479561e+00 -7.5773752894892388e+00
|
||||
22 2.2537491169301807e+00 2.6262895255920277e-01 5.1461943662033542e+00
|
||||
23 -4.4369961356563552e+00 -2.7738504706350446e+00 2.4653597766730968e+00
|
||||
19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00
|
||||
18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00
|
||||
20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00
|
||||
28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00
|
||||
4 3.4415934971992510e-02 5.7942614009635740e-02 1.8965829412771400e-02
|
||||
10 -1.5302763253145099e-01 2.7141741780884138e-01 -4.4002295643011433e-02
|
||||
11 -2.2663349987942388e-01 2.4697401193418389e-01 -1.4711822651519871e-01
|
||||
12 5.4472335745188571e-01 -7.1393516439230018e-02 7.2979513413788610e-02
|
||||
14 -2.6105439639746797e-01 1.1646817811129195e-01 1.9052885304984593e-01
|
||||
3 -1.0013043538270892e-02 -6.0455721426990974e-02 -1.4676033848494785e-02
|
||||
6 1.0593857750297182e+00 -1.6064221683831421e+00 -2.3267602465361232e+00
|
||||
7 -1.7995246298546952e-01 6.1719190001050039e-01 2.1591177995255362e+00
|
||||
15 3.7061248293195743e-02 -2.2178079283709129e-01 -2.4268163708404775e-01
|
||||
8 -3.5709988419546917e-01 1.5341918994251074e+00 2.1825561021316000e+00
|
||||
9 1.6436956489233376e-01 -1.9098273465641575e+00 -1.3157274032006159e+00
|
||||
16 -7.6109855336212229e-01 3.6533684358971247e-01 2.5580989123824516e+00
|
||||
17 3.0544068227102678e-01 6.8785199669572838e-01 -3.1016871827579484e+00
|
||||
5 -3.9135502371120172e-02 2.9204607516122416e-01 -1.2188105815795465e-02
|
||||
13 -1.8195338755053136e-01 1.1953977747054922e-01 -4.0507894640771681e-02
|
||||
2 -1.2977101457423323e+00 -1.1351536757967029e+00 1.3705739732396769e+00
|
||||
1 1.5221613673212682e+00 7.3800582861652264e-01 -1.4999524114545353e+00
|
||||
27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00
|
||||
29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01
|
||||
24 -1.7728065348534996e+00 7.1044021231209342e+00 -4.1311621911261991e+00
|
||||
25 3.9867050947691802e+00 -1.6775751410695763e+00 3.7451066123169614e+00
|
||||
26 -2.3034237209693882e+00 -5.4693551515029633e+00 2.7636944950180270e-01
|
||||
...
|
||||
86
unittest/force-styles/tests/mol-pair-coul_dsf.yaml
Normal file
86
unittest/force-styles/tests/mol-pair-coul_dsf.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Sun May 31 08:50:20 202
|
||||
epsilon: 1e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/dsf
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/dsf 0.25 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: -116.262344977046
|
||||
init_stress: ! |-
|
||||
-2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01
|
||||
init_forces: ! |2
|
||||
21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00
|
||||
22 1.7853414317413774e+00 -7.3559799140614279e-01 6.1914854783708497e+00
|
||||
23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00
|
||||
19 1.9223522429094917e+00 -1.0874791933126853e+00 5.9213984285054169e+00
|
||||
18 5.6629443346318509e-01 5.5114669175596189e+00 -8.5038531339265795e+00
|
||||
20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00
|
||||
28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00
|
||||
4 -2.5219315359688230e-02 3.0309526659841789e-02 -2.9769487487567103e-01
|
||||
10 -2.6059733896388565e-01 4.0374234866477526e-01 -2.6882081998003343e-01
|
||||
11 -9.3452413327208794e-01 1.0981228753242860e+00 -6.2048553626815739e-01
|
||||
12 3.0289824218892547e+00 -7.0584469663939209e-01 1.5673626972022834e+00
|
||||
14 -1.1259265389059085e+00 4.2835883424523402e-01 -1.2316842057556550e-01
|
||||
3 1.1433567764849370e-03 -8.8562848757978180e-02 3.0402724498996142e-02
|
||||
6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449694e+00
|
||||
7 -2.4818898768149031e-01 6.9671485520741849e-01 4.1506463954834212e+00
|
||||
15 3.0417015262684377e-01 -1.4761811395871408e-01 -1.0573173173399657e+00
|
||||
8 -1.6279299647708818e+00 4.2103908568001325e+00 2.7079642831897281e+00
|
||||
9 1.7272326433954603e+00 -5.6447359929320999e+00 1.3872641826024821e+00
|
||||
16 -7.8395233635119432e-01 -3.8508448256930494e-01 2.0787838068368281e+00
|
||||
17 -2.4462783714890128e+00 6.0431681950701073e+00 -7.0212734555132164e+00
|
||||
5 -4.8954255682290054e-01 7.0567047704308328e-01 -1.0180432764958669e-01
|
||||
13 -1.1409180725718307e-01 4.6160568581866790e-02 -2.0281256074310733e-01
|
||||
2 -1.4002700224307024e-01 -3.0237065232357323e+00 -1.4873551844284634e+00
|
||||
1 2.5252338884017758e+00 -3.7481482799833787e-01 5.3263120696933997e-01
|
||||
27 -2.3002613448192655e+00 1.0948950253430690e+01 -4.0945292419163515e+00
|
||||
29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01
|
||||
24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00
|
||||
25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753394e+00
|
||||
26 -2.0441172546337874e+00 -6.9491095015579134e+00 1.1823296130074223e+00
|
||||
run_vdwl: 0
|
||||
run_coul: -117.261868355649
|
||||
run_stress: ! |-
|
||||
-2.4835437251658870e+01 -4.4541508533251601e+01 -4.0539173849400385e+01 4.4718873975737266e+00 -7.2757946935143565e+00 9.6680925269162987e+00
|
||||
run_forces: ! |2
|
||||
21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00
|
||||
22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00
|
||||
23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00
|
||||
19 2.3419855554035678e+00 -7.3442231652208301e-01 6.0994037191234867e+00
|
||||
18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00
|
||||
20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00
|
||||
28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00
|
||||
4 -1.5581543977693048e-02 2.7348490345169479e-02 -3.0157314588147177e-01
|
||||
10 -2.6316779350407582e-01 3.9689045331236816e-01 -2.7650652507928292e-01
|
||||
11 -9.3411964246483470e-01 1.1019014779925247e+00 -6.0367081113757215e-01
|
||||
12 3.0199259101956861e+00 -6.8575303259281761e-01 1.5805470950435245e+00
|
||||
14 -1.1276376313960277e+00 4.3647116924972529e-01 -1.1549603587311821e-01
|
||||
3 7.8557998538626717e-05 -9.0782772520745736e-02 2.8647471657112934e-02
|
||||
6 1.6933640937840126e+00 -3.6363991593382541e+00 -2.9943331090047010e+00
|
||||
7 -2.0589895105213518e-01 6.8253707845726186e-01 4.0359957762514922e+00
|
||||
15 3.1919490371467274e-01 -1.7075524156810842e-01 -1.0791969234575227e+00
|
||||
8 -1.5353789959160238e+00 4.1710482036532808e+00 2.6915009267303547e+00
|
||||
9 1.7087994127140180e+00 -5.7243484166606589e+00 1.4839205236071202e+00
|
||||
16 -7.9425558761612869e-01 -3.9123467534596640e-01 2.1007542237885417e+00
|
||||
17 -2.4727234591692806e+00 6.1784821009411228e+00 -7.1232388356230096e+00
|
||||
5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733558e-01
|
||||
13 -1.2328524349057049e-01 3.6130355311534329e-02 -2.0249625811993407e-01
|
||||
2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00
|
||||
1 2.5264739936457783e+00 -3.5349115107621698e-01 5.2968492668371248e-01
|
||||
27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00
|
||||
29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109056e-01
|
||||
24 -1.8961506392790932e+00 1.0361933129644497e+01 -5.6412783530701089e+00
|
||||
25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00
|
||||
26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00
|
||||
...
|
||||
90
unittest/force-styles/tests/mol-pair-coul_long.yaml
Normal file
90
unittest/force-styles/tests/mol-pair-coul_long.yaml
Normal file
@ -0,0 +1,90 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Sun May 31 08:40:05 202
|
||||
epsilon: 7.5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/long
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 0
|
||||
kspace_style ewald 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/long 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 225.821815126925
|
||||
init_stress: ! |-
|
||||
-2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00
|
||||
init_forces: ! |2
|
||||
21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00
|
||||
22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00
|
||||
23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00
|
||||
19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00
|
||||
18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00
|
||||
20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00
|
||||
28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00
|
||||
4 -8.1190490616882535e-02 1.7944004967831086e-02 -2.4141712718537703e-01
|
||||
10 -2.4288140754187940e-01 3.5327635803855001e-01 -2.3534652843107987e-01
|
||||
11 -9.0103418760779030e-01 1.0275245788701566e+00 -5.6390334046459523e-01
|
||||
12 2.8608401551047322e+00 -4.8238718101387068e-01 1.4290739705362512e+00
|
||||
14 -1.0545124140845330e+00 3.5661731174996225e-01 -9.6049176568659203e-02
|
||||
3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02
|
||||
6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00
|
||||
7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00
|
||||
15 3.5432267531517453e-01 -2.0015599097430614e-01 -1.0109488851535162e+00
|
||||
8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00
|
||||
9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00
|
||||
16 -7.3545726458513105e-01 -5.1158044206560505e-01 1.9199776191147453e+00
|
||||
17 -2.4213424342645471e+00 6.1695906069964233e+00 -6.6398846495240091e+00
|
||||
5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02
|
||||
13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01
|
||||
2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00
|
||||
1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01
|
||||
27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00
|
||||
29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01
|
||||
24 -1.5674610933117779e+00 9.1625727475940923e+00 -5.0183476850336861e+00
|
||||
25 3.0521094271916955e+00 -2.9340319727364204e+00 3.4109673815599115e+00
|
||||
26 -2.0376455505293727e+00 -6.4756531852968138e+00 1.0099916068941008e+00
|
||||
run_vdwl: 0
|
||||
run_coul: 224.909639556406
|
||||
run_stress: ! |-
|
||||
-2.4177687450956277e+01 -4.3228791078721606e+01 -3.8432663130184878e+01 3.8956865142029145e+00 -7.5417694404634359e+00 8.9949556191402547e+00
|
||||
run_forces: ! |2
|
||||
21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00
|
||||
22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00
|
||||
23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00
|
||||
19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00
|
||||
18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00
|
||||
20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00
|
||||
28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00
|
||||
4 -7.1953113246056924e-02 1.5675556981555788e-02 -2.4547723635143864e-01
|
||||
10 -2.4457505539486776e-01 3.4620195878556015e-01 -2.4227310794460818e-01
|
||||
11 -8.9962097356447135e-01 1.0300984124552697e+00 -5.4674544632969768e-01
|
||||
12 2.8517300538076422e+00 -4.6397503398552714e-01 1.4379847883945076e+00
|
||||
14 -1.0565639508858879e+00 3.6536129934773104e-01 -8.7292743829377947e-02
|
||||
3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02
|
||||
6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00
|
||||
7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00
|
||||
15 3.6852732464028037e-01 -2.2242606503809276e-01 -1.0312041024499539e+00
|
||||
8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00
|
||||
9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00
|
||||
16 -7.3889472669779188e-01 -5.2111408107618262e-01 1.9426908308091160e+00
|
||||
17 -2.4555705132945458e+00 6.3034467113265586e+00 -6.7474058925207725e+00
|
||||
5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02
|
||||
13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01
|
||||
2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00
|
||||
1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01
|
||||
27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00
|
||||
29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02
|
||||
24 -1.8208984990830235e+00 9.5312473429069744e+00 -5.2832129304472817e+00
|
||||
25 3.5479661742036712e+00 -2.8963045491118997e+00 3.8431111312116171e+00
|
||||
26 -2.2582465472670314e+00 -6.8576799168649503e+00 8.8016091029922594e-01
|
||||
...
|
||||
90
unittest/force-styles/tests/mol-pair-coul_table.yaml
Normal file
90
unittest/force-styles/tests/mol-pair-coul_table.yaml
Normal file
@ -0,0 +1,90 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Sun May 31 08:40:30 202
|
||||
epsilon: 7.5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/long
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 16
|
||||
kspace_style ewald 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/long 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 225.821851347828
|
||||
init_stress: ! |-
|
||||
-2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00
|
||||
init_forces: ! |2
|
||||
21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00
|
||||
22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00
|
||||
23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00
|
||||
19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00
|
||||
18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00
|
||||
20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00
|
||||
28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00
|
||||
4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01
|
||||
10 -2.4288129070368833e-01 3.5327679464069028e-01 -2.3534713659599768e-01
|
||||
11 -9.0103430200133261e-01 1.0275252801662527e+00 -5.6390323641981721e-01
|
||||
12 2.8608403238617846e+00 -4.8238712309514020e-01 1.4290730669400116e+00
|
||||
14 -1.0545125584953361e+00 3.5661719121973939e-01 -9.6049034532625810e-02
|
||||
3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02
|
||||
6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00
|
||||
7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00
|
||||
15 3.5432262438982914e-01 -2.0015628280493952e-01 -1.0109482898775997e+00
|
||||
8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00
|
||||
9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00
|
||||
16 -7.3545606966975152e-01 -5.1158163935630285e-01 1.9199779436107780e+00
|
||||
17 -2.4213426669912250e+00 6.1695908672622437e+00 -6.6398847119600406e+00
|
||||
5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02
|
||||
13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01
|
||||
2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00
|
||||
1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01
|
||||
27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00
|
||||
29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01
|
||||
24 -1.5674607969271872e+00 9.1625731396148904e+00 -5.0183481317133820e+00
|
||||
25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00
|
||||
26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00
|
||||
run_vdwl: 0
|
||||
run_coul: 224.909674746873
|
||||
run_stress: ! |-
|
||||
-2.4177666881877958e+01 -4.3228790522018691e+01 -3.8432649533450345e+01 3.8956934951377669e+00 -7.5417612031631780e+00 8.9949616983409637e+00
|
||||
run_forces: ! |2
|
||||
21 2.0416870806048508e+00 4.2101051450620091e+00 -9.0267690736572188e+00
|
||||
22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00
|
||||
23 -4.5631498423843766e+00 -3.4639062038634814e+00 3.4347844323344709e+00
|
||||
19 2.4118621303140504e+00 -3.6910245494651645e-01 5.7130695717420359e+00
|
||||
18 -1.0336923121386729e-01 4.3012479468724809e+00 -7.6231504797701417e+00
|
||||
20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00
|
||||
28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00
|
||||
4 -7.1953021353264410e-02 1.5676072135005360e-02 -2.4547708618355668e-01
|
||||
10 -2.4457491143848711e-01 3.4620236209648592e-01 -2.4227373815613129e-01
|
||||
11 -8.9962120592844896e-01 1.0300990833439330e+00 -5.4674543794192032e-01
|
||||
12 2.8517302792791486e+00 -4.6397509315187579e-01 1.4379838788375441e+00
|
||||
14 -1.0565639125872499e+00 3.6536095120802453e-01 -8.7292669604895873e-02
|
||||
3 1.2440897030891053e-02 -8.6206179986100653e-02 1.3270243133354643e-02
|
||||
6 1.4614324435656001e+00 -3.8541245530962462e+00 -2.4608127878325363e+00
|
||||
7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00
|
||||
15 3.6852712818840638e-01 -2.2242623312378468e-01 -1.0312037418978262e+00
|
||||
8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00
|
||||
9 1.6148085031154136e+00 -5.8867839001899087e+00 1.5179678832984742e+00
|
||||
16 -7.3889420663954775e-01 -5.2111442165355937e-01 1.9426909115914799e+00
|
||||
17 -2.4555704326971588e+00 6.3034480649051101e+00 -6.7474067421461186e+00
|
||||
5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02
|
||||
13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01
|
||||
2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00
|
||||
1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01
|
||||
27 -2.2318809914189890e+00 1.0309673624043880e+01 -3.6137307294402792e+00
|
||||
29 -2.0246384634318173e+00 -5.9843207630072062e+00 -3.2161635148851002e-02
|
||||
24 -1.8208981599929361e+00 9.5312477010907344e+00 -5.2832131741706485e+00
|
||||
25 3.5479638714471280e+00 -2.8963059471228672e+00 3.8431101665258320e+00
|
||||
26 -2.2582439029945234e+00 -6.8576781531763542e+00 8.8016282885121500e-01
|
||||
...
|
||||
85
unittest/force-styles/tests/mol-pair-coul_wolf.yaml
Normal file
85
unittest/force-styles/tests/mol-pair-coul_wolf.yaml
Normal file
@ -0,0 +1,85 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Sun May 31 09:23:33 202
|
||||
epsilon: 1e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/wolf
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/wolf 0.25 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: -115.714526063965
|
||||
init_stress: ! |-
|
||||
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
|
||||
init_forces: ! |2
|
||||
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
|
||||
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
|
||||
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
|
||||
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
|
||||
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
|
||||
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
|
||||
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
|
||||
4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
|
||||
10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01
|
||||
11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01
|
||||
12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00
|
||||
14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01
|
||||
3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
|
||||
6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
|
||||
7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00
|
||||
15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00
|
||||
8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
|
||||
9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
|
||||
16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
|
||||
17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
|
||||
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
|
||||
13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
|
||||
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
|
||||
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
|
||||
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
|
||||
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
|
||||
24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
|
||||
25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
|
||||
26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
|
||||
run_vdwl: 0
|
||||
run_coul: -116.71802082193
|
||||
run_stress: ! |-
|
||||
-2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00
|
||||
run_forces: ! |2
|
||||
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
|
||||
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
|
||||
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
|
||||
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
|
||||
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
|
||||
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
|
||||
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
|
||||
4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01
|
||||
10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01
|
||||
11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01
|
||||
12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00
|
||||
14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01
|
||||
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
|
||||
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
|
||||
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
|
||||
15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00
|
||||
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
|
||||
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
|
||||
16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00
|
||||
17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00
|
||||
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
|
||||
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
|
||||
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
|
||||
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
|
||||
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
|
||||
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
|
||||
24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00
|
||||
25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00
|
||||
26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00
|
||||
...
|
||||
97
unittest/force-styles/tests/mol-pair-tip4p_long.yaml
Normal file
97
unittest/force-styles/tests/mol-pair-tip4p_long.yaml
Normal file
@ -0,0 +1,97 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Sun May 31 08:37:18 202
|
||||
epsilon: 1e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair tip4p/long
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 0
|
||||
kspace_style pppm/tip4p 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.fourmol
|
||||
pair_style: tip4p/long 5 2 5 1 0.15 10.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
qdist 0
|
||||
typeO 0
|
||||
typeH 0
|
||||
typeA 0
|
||||
typeB 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 220.904555359383
|
||||
init_stress: ! |-
|
||||
-3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00
|
||||
init_forces: ! |2
|
||||
8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00
|
||||
10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01
|
||||
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
|
||||
12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00
|
||||
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
|
||||
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
|
||||
21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00
|
||||
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
|
||||
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
|
||||
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
|
||||
3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02
|
||||
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
|
||||
6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00
|
||||
7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00
|
||||
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
|
||||
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
|
||||
18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00
|
||||
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
|
||||
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
|
||||
27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00
|
||||
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
|
||||
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
|
||||
16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00
|
||||
17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00
|
||||
1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01
|
||||
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
|
||||
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
|
||||
24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00
|
||||
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 220.048510859325
|
||||
run_stress: ! |-
|
||||
-3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00
|
||||
run_forces: ! |2
|
||||
8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00
|
||||
10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01
|
||||
11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01
|
||||
12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00
|
||||
13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01
|
||||
14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02
|
||||
21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00
|
||||
22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00
|
||||
23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00
|
||||
2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00
|
||||
3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02
|
||||
4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01
|
||||
6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00
|
||||
7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00
|
||||
19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00
|
||||
15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00
|
||||
18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00
|
||||
20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00
|
||||
9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00
|
||||
27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00
|
||||
28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00
|
||||
29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00
|
||||
16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00
|
||||
17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00
|
||||
1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01
|
||||
5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02
|
||||
25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00
|
||||
24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00
|
||||
26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00
|
||||
...
|
||||
97
unittest/force-styles/tests/mol-pair-tip4p_table.yaml
Normal file
97
unittest/force-styles/tests/mol-pair-tip4p_table.yaml
Normal file
@ -0,0 +1,97 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Sun May 31 08:37:58 202
|
||||
epsilon: 1e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair tip4p/long
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 16
|
||||
kspace_style pppm/tip4p 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.fourmol
|
||||
pair_style: tip4p/long 5 2 5 1 0.15 10.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
qdist 0
|
||||
typeO 0
|
||||
typeH 0
|
||||
typeA 0
|
||||
typeB 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 220.904588455609
|
||||
init_stress: ! |-
|
||||
-3.1383502859909637e+01 -4.1960147680811339e+01 -3.8477621894425063e+01 1.2128693576568650e-01 -1.1198174484192357e+01 6.5268101804125758e+00
|
||||
init_forces: ! |2
|
||||
8 -1.4944745220644795e+00 4.5568554935656760e+00 2.3556193252835120e+00
|
||||
10 -2.6110770648963572e-01 3.6476218699487634e-01 -2.2729058550858475e-01
|
||||
11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
|
||||
12 2.8818523254148416e+00 -5.4162403515017832e-01 1.4388991913191826e+00
|
||||
13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
|
||||
14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
|
||||
21 1.5279888786792322e+00 3.2050984015883812e+00 -6.7676266860945882e+00
|
||||
22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
|
||||
23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
|
||||
2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
|
||||
3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02
|
||||
4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
|
||||
6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00
|
||||
7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00
|
||||
19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
|
||||
15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
|
||||
18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00
|
||||
20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
|
||||
9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
|
||||
27 -1.5366445967237492e+00 7.3612905716173955e+00 -2.7208485231056985e+00
|
||||
28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
|
||||
29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
|
||||
16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00
|
||||
17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00
|
||||
1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01
|
||||
5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
|
||||
25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
|
||||
24 -1.0816004631366958e+00 6.8108468983813912e+00 -3.6672016067889390e+00
|
||||
26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 220.048541377423
|
||||
run_stress: ! |-
|
||||
-3.2535405916224512e+01 -4.2286526215363089e+01 -3.8162304092021678e+01 -4.1742748647560030e-01 -1.2139227317063249e+01 5.8729501738513443e+00
|
||||
run_forces: ! |2
|
||||
8 -1.4124236133803434e+00 4.5103519470052440e+00 2.3342939104384985e+00
|
||||
10 -2.6235506334999131e-01 3.5757268720932400e-01 -2.3417893643720158e-01
|
||||
11 -9.3594544743035835e-01 1.0583939420604174e+00 -5.4054986589332599e-01
|
||||
12 2.8734741786398170e+00 -5.2369188362701680e-01 1.4455694473537846e+00
|
||||
13 -8.4886198171748181e-02 2.7648979597421929e-02 -1.8007437885365010e-01
|
||||
14 -1.0584925211398808e+00 3.7660569088986723e-01 -9.7983950072822318e-02
|
||||
21 1.6073189487148916e+00 3.0641134602207658e+00 -6.7626425202537233e+00
|
||||
22 4.7465898385759111e+00 1.2150390778261659e+00 5.8893287037989293e+00
|
||||
23 -6.6490012091986657e+00 -3.9871903064823808e+00 1.2434840445445134e+00
|
||||
2 -2.6939257921550613e-01 -2.8744098401696889e+00 -1.1967928088793305e+00
|
||||
3 1.2241259773574325e-02 -8.6362408992429140e-02 1.1995342559376516e-02
|
||||
4 -7.0078077055623619e-02 1.4087069024816368e-02 -2.4078691820694409e-01
|
||||
6 1.4298780394211723e+00 -3.8679850343094273e+00 -2.4359369048563075e+00
|
||||
7 -2.8086639919708251e-02 8.7464641544273769e-01 3.6888195452226435e+00
|
||||
19 2.4130248299281480e+00 -3.6969491557297141e-01 5.7255889563403839e+00
|
||||
15 3.6566403882131659e-01 -2.1408431113338988e-01 -1.0347870333586919e+00
|
||||
18 -1.0367602029395590e-01 4.2968689122358867e+00 -7.6416306203848512e+00
|
||||
20 -2.8499198414634797e+00 -3.8615423159636864e+00 3.6703562849190474e+00
|
||||
9 1.5527926392812765e+00 -5.9309339716964642e+00 1.4750811061607958e+00
|
||||
27 -1.6939302030776722e+00 7.5603906120245083e+00 -2.6741556990278545e+00
|
||||
28 6.6722795781933559e+00 -2.2264201542857061e+00 4.2717904189750353e+00
|
||||
29 -4.6475400156920399e+00 -5.3273833485575768e+00 -1.6341391006631409e+00
|
||||
16 -9.0367294925276953e-01 -4.2277206587351052e-01 2.1071811794978932e+00
|
||||
17 -2.3201086740429728e+00 6.3375946426957102e+00 -6.7748049161424788e+00
|
||||
1 2.6131675620626957e+00 -4.8342108816212009e-01 1.7840139015318485e-01
|
||||
5 -5.3142614187760306e-01 6.5625399492829017e-01 -7.2314492758889487e-02
|
||||
25 5.4119756491924846e+00 -3.6931027143530271e-01 4.3221506404676067e+00
|
||||
24 -1.2659430276242256e+00 6.9952346907092071e+00 -3.8287648620264005e+00
|
||||
26 -4.6115283404180980e+00 -6.7996002056086891e+00 -1.0144979626160757e+00
|
||||
...
|
||||
Reference in New Issue
Block a user