107 lines
5.6 KiB
YAML
107 lines
5.6 KiB
YAML
---
|
|
lammps_version: 10 Feb 2021
|
|
tags: slow
|
|
date_generated: Fri Feb 26 23:09:32 2021
|
|
epsilon: 2.5e-13
|
|
skip_tests: intel
|
|
prerequisites: ! |
|
|
atom full
|
|
pair lj/long/tip4p/long
|
|
kspace pppm/disp/tip4p
|
|
pre_commands: ! |
|
|
variable newton_pair delete
|
|
variable newton_pair index on
|
|
post_commands: ! |
|
|
pair_modify compute no
|
|
kspace_style pppm/disp/tip4p 1.0e-5
|
|
kspace_modify gewald 0.3
|
|
kspace_modify force/disp/real 0.001
|
|
kspace_modify force/disp/kspace 0.005
|
|
input_file: in.fourmol
|
|
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
|
|
pair_coeff: ! |
|
|
1 1 0.02 2.5
|
|
2 2 0.0 1.0
|
|
3 3 0.02 3.2
|
|
4 4 0.015 3.1
|
|
5 5 0.015 3.1
|
|
extract: ! |
|
|
epsilon 2
|
|
sigma 2
|
|
cut_coul 0
|
|
qdist 0
|
|
typeO 0
|
|
typeH 0
|
|
typeA 0
|
|
typeB 0
|
|
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 -5.0859396563260495e-01 6.4569962692112584e-02 2.0536438319367617e-01
|
|
2 2.1108632023333315e-01 -2.6901670462564603e-01 -1.0219854956792859e-01
|
|
3 -3.2085619077619650e-02 -8.5681369120191881e-03 1.9107147082695237e-02
|
|
4 1.6046739935898219e-01 1.9921909138252911e-02 -6.9077292077883920e-02
|
|
5 1.4418951508537792e-01 6.8595375215312268e-02 -4.2312434196436828e-02
|
|
6 4.5108296364026534e-01 4.3544047459367380e-01 -6.5649868172247461e-01
|
|
7 -2.6454684885386442e-01 -4.1792035636128072e-01 3.6600344459045825e-01
|
|
8 1.2955046496378315e-02 -6.6644318339745590e-01 3.6413943747418459e-01
|
|
9 7.0863775649565128e-02 3.4518217463761025e-01 7.0803012542120080e-03
|
|
10 -7.3015796048187975e-02 1.2480718880280413e-01 -2.0172970891751921e-02
|
|
11 -1.0863356587492735e-01 1.7097987412308802e-01 -5.0582903747712425e-02
|
|
12 4.8721176011348533e-01 -4.8041925657365381e-01 8.5681372934886882e-02
|
|
13 -1.5527402383934708e-01 1.3675962624595750e-01 2.5197322712717345e-03
|
|
14 -1.7692340864858555e-01 1.4738698088720581e-01 -5.9019771622775769e-03
|
|
15 -1.4842313193417786e-01 1.0174297897336368e-01 -2.7004743294477822e-02
|
|
16 -4.9012763161916151e-01 5.2940273337397303e-01 5.3300042490327892e-01
|
|
17 2.9846543084066374e-01 -4.4974114769898949e-01 -7.7920864949751611e-01
|
|
18 7.5382626629171712e-01 1.5841852871626214e+00 -1.4828198597719535e+00
|
|
19 -2.6634782620684355e-01 -7.9463098796675302e-01 8.2414723148849356e-01
|
|
20 -4.0055894042256063e-01 -7.3228738017287032e-01 7.7202647028843108e-01
|
|
21 2.7454045646002828e-01 2.3702010013833177e-01 -4.3872831501817722e-01
|
|
22 -1.5462653096694895e-01 1.6426358109309796e-02 2.4545871232911581e-01
|
|
23 -1.6487778785880713e-01 -1.6162636412695047e-01 2.0032606387423368e-01
|
|
24 1.6665548817064876e-01 1.0184912063236258e+00 -4.5868189178100496e-03
|
|
25 9.5803452863626570e-02 -3.6014737758988397e-01 8.8669658849959698e-02
|
|
26 -2.5666608144198688e-01 -6.2023259791911278e-01 -5.9584415731505178e-02
|
|
27 -5.8719851295758851e-01 8.8958963685605519e-01 -5.8809833244399445e-01
|
|
28 4.3733312341989006e-01 -5.0358296781125444e-01 3.5881031592387530e-01
|
|
29 2.2341867275925079e-01 -4.2588540611742631e-01 2.5444124758312681e-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 -5.0728924838498457e-01 6.5103666817240183e-02 2.0771985969269591e-01
|
|
2 2.0970578468723564e-01 -2.6990238835616759e-01 -1.0366824974173225e-01
|
|
3 -3.2066437963910566e-02 -8.5445840119786152e-03 1.9215225597437227e-02
|
|
4 1.6058960857281807e-01 1.9794590673415598e-02 -6.9464142132574305e-02
|
|
5 1.4401675303864259e-01 6.8550944474222344e-02 -4.2794255325082832e-02
|
|
6 4.5076082733530370e-01 4.3493865193126396e-01 -6.5970849928329278e-01
|
|
7 -2.6471006056148111e-01 -4.1841442101777337e-01 3.6820548204673820e-01
|
|
8 1.3883711613101028e-02 -6.6622076425677335e-01 3.6731670742563738e-01
|
|
9 7.0068614206805949e-02 3.4475930738926119e-01 5.2111357818157089e-03
|
|
10 -7.3141562721756800e-02 1.2490372794234141e-01 -2.0595483230474849e-02
|
|
11 -1.0877462942391880e-01 1.7131714331840861e-01 -5.0961332793193488e-02
|
|
12 4.8774881708507550e-01 -4.8039082119846882e-01 8.7456079997201966e-02
|
|
13 -1.5545005546897012e-01 1.3679837732431432e-01 2.0140035069784335e-03
|
|
14 -1.7707969146021821e-01 1.4750775193569457e-01 -6.3315124646896124e-03
|
|
15 -1.4847204804508199e-01 1.0159108719269096e-01 -2.7725247305327112e-02
|
|
16 -4.9089660630976073e-01 5.3000511710186116e-01 5.3113862759661623e-01
|
|
17 2.9902160714541109e-01 -4.4936545742727507e-01 -7.7735621557488321e-01
|
|
18 7.5831490141002400e-01 1.5898687323037315e+00 -1.4777776136713150e+00
|
|
19 -2.6762758933820496e-01 -7.9648123537752047e-01 8.2246358285022481e-01
|
|
20 -4.0323171938583541e-01 -7.3535951411605671e-01 7.6955658801909255e-01
|
|
21 2.7481172550045330e-01 2.3182904144667085e-01 -4.3592612689754545e-01
|
|
22 -1.5445997087222735e-01 1.9017115850369956e-02 2.4422992671820404e-01
|
|
23 -1.6502047814421550e-01 -1.5965569094955745e-01 1.9897743887601410e-01
|
|
24 1.6740990752198429e-01 1.0161059805286288e+00 -4.2562798692915961e-03
|
|
25 9.4765621590281415e-02 -3.5914499923967502e-01 8.8041110890983543e-02
|
|
26 -2.5646564550940448e-01 -6.1883141295136934e-01 -5.9807141396760771e-02
|
|
27 -5.8762441293580703e-01 8.8932080644220779e-01 -5.8551902466546080e-01
|
|
28 4.3751943068299948e-01 -5.0319938570161471e-01 3.5737402807942859e-01
|
|
29 2.2369284613564147e-01 -4.2590136806809287e-01 2.5297132727255545e-01
|
|
...
|