forked from lijiext/lammps
87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
|
|
lammps_version: 30 Jun 2020
|
|
date_generated: Sun Jul 12 19:14:17 202
|
|
epsilon: 5e-14
|
|
prerequisites: ! |
|
|
atom full
|
|
pair coul/debye
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
pair_modify mix arithmetic
|
|
input_file: in.fourmol
|
|
pair_style: coul/debye 1.4 8.0
|
|
pair_coeff: ! |
|
|
* *
|
|
extract: ! |
|
|
cut_coul 2
|
|
natoms: 29
|
|
init_vdwl: 0
|
|
init_coul: -26.0958890796496
|
|
init_stress: ! |-
|
|
-1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00
|
|
init_forces: ! |2
|
|
1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00
|
|
2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00
|
|
3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02
|
|
4 3.4091582723472423e-02 5.9131055809660590e-02 2.2253290544824500e-02
|
|
5 -4.2791014584053322e-02 2.9374841199208368e-01 -1.1326794400517502e-02
|
|
6 1.0805244849847373e+00 -1.6207705195769049e+00 -2.3720785226712739e+00
|
|
7 -1.8788369283566839e-01 6.1820171822647652e-01 2.2139575451010325e+00
|
|
8 -3.9917446899664549e-01 1.5633858850922642e+00 2.1738775147317537e+00
|
|
9 1.7597038745212415e-01 -1.9040640970370031e+00 -1.3413033146958733e+00
|
|
10 -1.5287561574780426e-01 2.7515208447201661e-01 -3.9858326415550628e-02
|
|
11 -2.2896597757377588e-01 2.4852948599182140e-01 -1.5400167795972866e-01
|
|
12 5.5229195825635169e-01 -7.7541021533001506e-02 5.9166342088871830e-02
|
|
13 -1.8024482141454290e-01 1.2737423788538763e-01 -4.1589044544211778e-02
|
|
14 -2.6177072418891539e-01 1.0943000884703635e-01 1.9411960297146100e-01
|
|
15 3.0794189652882425e-02 -2.1589650349921966e-01 -2.3038735423531245e-01
|
|
16 -7.6007120576311671e-01 3.5645438018687964e-01 2.5427488090617270e+00
|
|
17 3.1766096016691303e-01 6.6445554116424110e-01 -3.0572148560937991e+00
|
|
18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00
|
|
19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00
|
|
20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00
|
|
21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00
|
|
22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00
|
|
23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00
|
|
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
|
|
27 -1.1315952141902761e+00 7.4960019253452082e+00 -2.6637288364538811e+00
|
|
28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00
|
|
29 -2.7543534640139833e+00 -4.6411608299539902e+00 -3.1592271326037225e-01
|
|
run_vdwl: 0
|
|
run_coul: -26.7363942698936
|
|
run_stress: ! |-
|
|
-2.0732300718905861e+01 -1.9209074745869675e+01 -2.3132934645466868e+01 -6.3161596692840760e+00 -5.4218162903831324e+00 1.8861623457646086e+00
|
|
run_forces: ! |2
|
|
1 1.5221613673212682e+00 7.3800582861652264e-01 -1.4999524114545353e+00
|
|
2 -1.2977101457423323e+00 -1.1351536757967029e+00 1.3705739732396769e+00
|
|
3 -1.0013043538270892e-02 -6.0455721426990974e-02 -1.4676033848494785e-02
|
|
4 3.4415934971992510e-02 5.7942614009635740e-02 1.8965829412771400e-02
|
|
5 -3.9135502371120172e-02 2.9204607516122416e-01 -1.2188105815795465e-02
|
|
6 1.0593857750297182e+00 -1.6064221683831421e+00 -2.3267602465361232e+00
|
|
7 -1.7995246298546952e-01 6.1719190001050039e-01 2.1591177995255362e+00
|
|
8 -3.5709988419546917e-01 1.5341918994251074e+00 2.1825561021316000e+00
|
|
9 1.6436956489233376e-01 -1.9098273465641575e+00 -1.3157274032006159e+00
|
|
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
|
|
13 -1.8195338755053136e-01 1.1953977747054922e-01 -4.0507894640771681e-02
|
|
14 -2.6105439639746797e-01 1.1646817811129195e-01 1.9052885304984593e-01
|
|
15 3.7061248293195743e-02 -2.2178079283709129e-01 -2.4268163708404775e-01
|
|
16 -7.6109855336212229e-01 3.6533684358971247e-01 2.5580989123824516e+00
|
|
17 3.0544068227102678e-01 6.8785199669572838e-01 -3.1016871827579484e+00
|
|
18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00
|
|
19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00
|
|
20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00
|
|
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
|
|
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
|
|
27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00
|
|
28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00
|
|
29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01
|
|
...
|