92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
---
|
|
lammps_version: 10 Feb 2021
|
|
tags: slow
|
|
date_generated: Fri Feb 26 23:09:33 2021
|
|
epsilon: 2e-13
|
|
prerequisites: ! |
|
|
atom full
|
|
pair tip4p/long
|
|
kspace pppm/tip4p
|
|
pre_commands: ! |
|
|
variable newton_pair delete
|
|
variable newton_pair index on
|
|
post_commands: ! |
|
|
pair_modify compute no
|
|
kspace_style pppm/tip4p 1.0e-6
|
|
kspace_modify gewald 0.3
|
|
input_file: in.fourmol
|
|
pair_style: tip4p/long 5 2 5 1 0.15 10.0
|
|
pair_coeff: ! |
|
|
* *
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_vdwl: 0
|
|
init_coul: 0
|
|
init_stress: ! |2-
|
|
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
init_forces: ! |2
|
|
1 -5.0659134677314954e-01 6.3236387648241049e-02 2.0345252420205118e-01
|
|
2 2.1133683960973745e-01 -2.6863101617815471e-01 -1.0257536104562640e-01
|
|
3 -3.2007450377182521e-02 -8.5824787767274768e-03 1.9056083072171708e-02
|
|
4 1.6015900323129503e-01 2.0046662556320961e-02 -6.9115714581014079e-02
|
|
5 1.4373116828850599e-01 6.8642461915548458e-02 -4.1989955714487777e-02
|
|
6 4.5048678956625748e-01 4.3413340867398648e-01 -6.5941453799117833e-01
|
|
7 -2.6428461189109337e-01 -4.1576174966615725e-01 3.6714823423577370e-01
|
|
8 1.1921051999659532e-02 -6.6503918133869055e-01 3.6457469662832587e-01
|
|
9 7.1395916732501286e-02 3.4478312678448186e-01 8.6964815962829040e-03
|
|
10 -7.2960414851980515e-02 1.2459882570790733e-01 -2.0557716969857687e-02
|
|
11 -1.0864385068999977e-01 1.7076025996515692e-01 -5.0747096161302414e-02
|
|
12 4.8652542445346686e-01 -4.7999566127101656e-01 8.6577016468767379e-02
|
|
13 -1.5505219503345941e-01 1.3668728881541059e-01 2.3620779196346078e-03
|
|
14 -1.7702961002752693e-01 1.4726459116336785e-01 -5.8241115232852544e-03
|
|
15 -1.4813444730152320e-01 1.0169696956939388e-01 -2.7471996121832182e-02
|
|
16 -4.8967391063528742e-01 5.2911039562682749e-01 5.3547659819298044e-01
|
|
17 2.9812723898590610e-01 -4.4985167893831207e-01 -7.8174248792896894e-01
|
|
18 7.5295016829067707e-01 1.5809149798801962e+00 -1.4824514952710208e+00
|
|
19 -2.6581236047254825e-01 -7.9371904002643301e-01 8.2500579422256992e-01
|
|
20 -4.0051255403603270e-01 -7.3079579085126212e-01 7.7304133158588817e-01
|
|
21 2.7191955094066944e-01 2.3592012427573444e-01 -4.3880351204153095e-01
|
|
22 -1.5281287443492195e-01 1.7047539507905031e-02 2.4501695421454467e-01
|
|
23 -1.6433850795141611e-01 -1.6112835784404433e-01 2.0054716469839456e-01
|
|
24 1.6352022150194268e-01 1.0183892035491851e+00 -3.9698469622959955e-03
|
|
25 9.7603553846683441e-02 -3.6007435676382482e-01 8.8424329228928719e-02
|
|
26 -2.5590716685041681e-01 -6.1961187252360139e-01 -5.9668619679632121e-02
|
|
27 -5.8419070747836588e-01 8.8702468383613242e-01 -5.8766083085628029e-01
|
|
28 4.3685554856863890e-01 -5.0281523811716922e-01 3.5851691907775890e-01
|
|
29 2.2141953278896287e-01 -4.2425048718040281e-01 2.5409707750424182e-01
|
|
run_vdwl: 0
|
|
run_coul: 0
|
|
run_stress: ! |2-
|
|
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
run_forces: ! |2
|
|
1 -5.0528958515915312e-01 6.3772847496381638e-02 2.0580567788445342e-01
|
|
2 2.0995722164594016e-01 -2.6951982774286420e-01 -1.0404143141795737e-01
|
|
3 -3.1988341577151524e-02 -8.5589431349216705e-03 1.9164076727936696e-02
|
|
4 1.6028096525402280e-01 1.9919339673265517e-02 -6.9502988634555368e-02
|
|
5 1.4355906507482827e-01 6.8598090555334487e-02 -4.2471402858227598e-02
|
|
6 4.5016322905479517e-01 4.3363502696209233e-01 -6.6262278633936156e-01
|
|
7 -2.6444732799148624e-01 -4.1625806834627282e-01 3.6935231295207804e-01
|
|
8 1.2852479951564071e-02 -6.6482065777406996e-01 3.6774973522168702e-01
|
|
9 7.0598714946933150e-02 3.4436302978768113e-01 6.8285841166595869e-03
|
|
10 -7.3086323137956224e-02 1.2469572537356102e-01 -2.0980215172271794e-02
|
|
11 -1.0878533697863976e-01 1.7109821650963311e-01 -5.1125579855820336e-02
|
|
12 4.8706222038964792e-01 -4.7996877948983002e-01 8.8352489768798378e-02
|
|
13 -1.5522796258730068e-01 1.3672638175115975e-01 1.8561768748805456e-03
|
|
14 -1.7718659673869239e-01 1.4738643890661740e-01 -6.2551416182655599e-03
|
|
15 -1.4818328047479082e-01 1.0154474242004301e-01 -2.8192588532074819e-02
|
|
16 -4.9044441527471982e-01 5.2971354136714188e-01 5.3361681205572364e-01
|
|
17 2.9868516341077245e-01 -4.4947570727356501e-01 -7.7989365348130790e-01
|
|
18 7.5743970315926601e-01 1.5865894961498186e+00 -1.4774123291254486e+00
|
|
19 -2.6708903474644746e-01 -7.9556510171597783e-01 8.2332489102446160e-01
|
|
20 -4.0318812684938471e-01 -7.3386329449947307e-01 7.7057126514337904e-01
|
|
21 2.7218475863045632e-01 2.3072827534371937e-01 -4.3600367328055878e-01
|
|
22 -1.5264234626958881e-01 1.9639419537596996e-02 2.4379225507619001e-01
|
|
23 -1.6447825055370321e-01 -1.5915812968993984e-01 1.9919831092239915e-01
|
|
24 1.6428166353917814e-01 1.0160058575533735e+00 -3.6398373317638060e-03
|
|
25 9.6560986249990821e-02 -3.5907403850339914e-01 8.7795555003100392e-02
|
|
26 -2.5570717916513558e-01 -6.1821140128544017e-01 -5.9890872300489485e-02
|
|
27 -5.8462216271066225e-01 8.8675694055702858e-01 -5.8508002027780726e-01
|
|
28 4.3704517625454381e-01 -5.0243189173383751e-01 3.5708041982064614e-01
|
|
29 2.2169492265287377e-01 -4.2426752875485785e-01 2.5262395763351625e-01
|
|
...
|