87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
|
|
lammps_version: 21 Jul 2020
|
|
date_generated: Thu Aug 6 17:51:49 202
|
|
epsilon: 5e-14
|
|
prerequisites: ! |
|
|
atom full
|
|
pair python
|
|
pair coul/cut
|
|
pre_commands: ! ""
|
|
post_commands: ! ""
|
|
input_file: in.fourmol
|
|
pair_style: hybrid/overlay python 8.0 coul/cut 8.0
|
|
pair_coeff: ! |
|
|
* * coul/cut
|
|
* * python py_pot.LJCutFourMol 1 2 3 4 5
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_vdwl: 769.435514792906
|
|
init_coul: -127.494586297384
|
|
init_stress: ! |2-
|
|
2.2678521911648518e+03 2.2247029630324569e+03 4.6668446509523028e+03 -7.1863043563709800e+02 6.6980305204573611e+01 6.6425623166019000e+02
|
|
init_forces: ! |2
|
|
1 -2.1092536751550838e+01 2.6988677795023693e+02 3.3315514703940988e+02
|
|
2 1.5859536284564558e+02 1.2807632081425649e+02 -1.8817302517163134e+02
|
|
3 -1.3530447776924242e+02 -3.8712937312564111e+02 -1.4565930021258393e+02
|
|
4 -7.8195508850233653e+00 2.1451963411659398e+00 -5.9041093605223853e+00
|
|
5 -2.9163771925406858e+00 -3.3469125795767778e+00 1.2074702271995733e+01
|
|
6 -8.2989064299109634e+02 9.6019333702746019e+02 1.1479368263554798e+03
|
|
7 5.7874599781327063e+01 -3.3534004899782047e+02 -1.7140666690005282e+03
|
|
8 1.4280515483302037e+02 -1.0509296835736738e+02 4.0233508916791158e+02
|
|
9 8.0984848509892984e+01 7.9600538879323949e+01 3.5197304953971440e+02
|
|
10 5.3089519971967525e+02 -6.0998490011292904e+02 -1.8376196110683102e+02
|
|
11 -3.3416542206126132e+00 -4.7793094014847872e+00 -1.0199052646182798e+01
|
|
12 2.0837669615663014e+01 9.8677112061723466e+00 -6.6548625608899110e+00
|
|
13 7.7163470869739150e+00 -3.2214585431240983e+00 -1.5772894334856402e-01
|
|
14 -4.6138099616924144e+00 1.1335989789523175e+00 -8.7660667871438278e+00
|
|
15 1.6301595500784468e-02 8.3212536519398910e+00 2.0473947103296677e+00
|
|
16 4.6221177665093472e+02 -3.3124468350620072e+02 -1.1865043968493005e+03
|
|
17 -4.5568762681260193e+02 3.2159241984961085e+02 1.1980753651190116e+03
|
|
18 1.2559123433128396e+00 6.6416960179537519e+00 -9.8828717188206667e+00
|
|
19 1.6184520957282682e+00 -1.6594111991037446e+00 5.6561124623691912e+00
|
|
20 -3.4526823182395812e+00 -3.1794193851328325e+00 4.2593067040140813e+00
|
|
21 -8.2751185858113629e+01 -9.5732287273212279e+01 2.5857356387351263e+02
|
|
22 -1.2725419712336426e+02 -3.0130047541865601e+01 -1.9525589883951992e+02
|
|
23 2.0949658126542045e+02 1.2461209659837752e+02 -6.2786639875874371e+01
|
|
24 4.1172843757271806e+01 -2.4243394722584179e+02 1.3127488363630286e+02
|
|
25 -1.7332727360429820e+02 2.5369868228593855e+01 -1.4477978328562156e+02
|
|
26 1.3122739460428667e+02 2.1617804360406279e+02 1.4617746318771184e+01
|
|
27 5.8858131514524516e+01 -2.5934658519982310e+02 1.0378659589349859e+02
|
|
28 -2.1004851662389484e+02 8.7061736878465183e+01 -1.4131944246679177e+02
|
|
29 1.5193395589309270e+02 1.7194075642255194e+02 3.8106025733269696e+01
|
|
run_vdwl: 145.774836401433
|
|
run_coul: -142.001672647389
|
|
run_stress: ! |2-
|
|
5.9383525774485156e+02 6.0808146948988235e+02 4.3447102407954065e+02 -3.1367656108012937e+02 -3.3473859201760604e+01 1.2397858084799522e+02
|
|
run_forces: ! |2
|
|
1 1.4832995973686170e+01 7.9776687213625252e+01 6.1502475376960476e+01
|
|
2 1.9653644405660430e+01 1.2276384921396586e+01 -2.5616350279108055e+01
|
|
3 -2.4593229040543631e+02 1.0324817388734876e+02 8.5000613152551139e+01
|
|
4 -8.7492562881244140e+00 3.2814846537200122e+00 -6.5557432751371865e+00
|
|
5 -2.2193986160004506e+00 -1.8736682348780977e+00 1.0432132523702611e+01
|
|
6 1.1567651108409385e+02 -9.9327087024067481e+01 -1.4166521367866525e+02
|
|
7 4.0383302895685285e+00 -1.0438666847173314e+01 -4.1479991151179689e+01
|
|
8 -2.0195494612421022e+01 2.2750024345139270e+01 5.6630890758924743e+01
|
|
9 1.3863634324490205e+01 6.0273384530541829e+00 5.3346856258210913e+01
|
|
10 6.4071029621033190e+01 -7.5538706154994941e+01 -7.5482377594635125e+01
|
|
11 -7.3938990739669297e+00 -6.6541891823595511e+00 -1.6954609981462021e+01
|
|
12 1.7782670476115754e+01 1.1436818682806711e+01 -6.8461323924619544e+00
|
|
13 7.0142523732388282e+00 -2.7743547704825042e+00 -2.2972569037802196e-01
|
|
14 -4.3951111547271191e+00 8.9351928590546470e-01 -7.0768324366602169e+00
|
|
15 -3.5776161647673893e-01 7.7391165764571905e+00 2.0440411346847966e+00
|
|
16 5.2356125055814530e+01 -6.8461465060623581e+01 1.4548920682036552e+01
|
|
17 -1.8339663864786544e+01 1.7659748258170925e+01 3.5971402502023636e+01
|
|
18 1.7393982522053547e-01 7.1073524680869795e+00 -8.1841236137870848e+00
|
|
19 2.0603004385900459e+00 -2.0735217551082559e+00 5.3320473022271813e+00
|
|
20 -3.2409845658166634e+00 -3.2645830355908463e+00 3.4324196803320355e+00
|
|
21 -8.1437559216355577e+00 -1.1349332196095922e+01 3.1674737849067995e+01
|
|
22 -1.7185201896219699e+01 -3.0425686380379369e+00 -2.4510915216827922e+01
|
|
23 2.4562355825010041e+01 1.3401421455896168e+01 -6.2894741072227554e+00
|
|
24 9.9751672213715388e+00 -2.8727909978269032e+01 2.2125945151340339e+01
|
|
25 -2.7882046939224672e+01 4.7174965096460877e+00 -2.2641592997635790e+01
|
|
26 1.5893787897689318e+01 2.4691263883074651e+01 1.0754239197674487e+00
|
|
27 1.4348611082706770e+00 -3.1909073783329251e+01 8.3825805242462721e+00
|
|
28 -2.1199284731841054e+01 8.0433746282727565e+00 -1.4196288516485287e+01
|
|
29 2.1844543766823431e+01 2.2384921438409787e+01 6.2288841155702457e+00
|
|
...
|