79 lines
4.9 KiB
YAML
79 lines
4.9 KiB
YAML
---
|
|
lammps_version: 29 Aug 2024
|
|
tags: generated
|
|
date_generated: Tue Nov 12 08:53:18 2024
|
|
epsilon: 2e-13
|
|
skip_tests:
|
|
prerequisites: ! |
|
|
atom full
|
|
fix efield
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
region half block 0 EDGE EDGE EDGE EDGE EDGE
|
|
fix move all nve
|
|
fix test solute efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1"
|
|
input_file: in.fourmol
|
|
natoms: 29
|
|
global_scalar: 1.6704454516566274
|
|
run_pos: ! |2
|
|
1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01
|
|
2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01
|
|
3 -7.0398277208953364e-01 1.2305442007296870e+00 -6.2777337959095758e-01
|
|
4 -1.5818277418447926e+00 1.4837528245352911e+00 -1.2538808796681880e+00
|
|
5 -9.0729118448236790e-01 9.2661863916543652e-01 3.9958383542336978e-01
|
|
6 2.4837968642651539e-01 2.8318965710323424e-01 -1.2316675533799510e+00
|
|
7 3.4143233737928985e-01 -2.2652080889821399e-02 -2.5292246648830696e+00
|
|
8 1.1742106633496632e+00 -4.8857819177533296e-01 -6.3774855832878818e-01
|
|
9 1.3804619006746952e+00 -2.5282186304504617e-01 2.8361638661486044e-01
|
|
10 2.0510714422715428e+00 -1.4603992238436605e+00 -9.8323613298241641e-01
|
|
11 1.7878067664442001e+00 -1.9921902225913919e+00 -1.8890639278278800e+00
|
|
12 3.0062962291402449e+00 -4.9013271581056822e-01 -1.6231874104184338e+00
|
|
13 4.0515414154880354e+00 -8.9202039400328714e-01 -1.6400010189207204e+00
|
|
14 2.6066986955414859e+00 -4.1789289874186603e-01 -2.6634027530740045e+00
|
|
15 2.9695346087268195e+00 5.5422728642528218e-01 -1.2342046800948778e+00
|
|
16 2.6747089246970055e+00 -2.4124172919180635e+00 -2.3435358040545039e-02
|
|
17 2.2153515161424591e+00 -2.0897925974376559e+00 1.1963115055447653e+00
|
|
18 2.1369701703995672e+00 3.0158507413483879e+00 -3.5179348337128169e+00
|
|
19 1.5355837136075503e+00 2.6255292355356850e+00 -4.2353987779858899e+00
|
|
20 2.7727573005675157e+00 3.6923910449606199e+00 -3.9330842459130921e+00
|
|
21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00
|
|
22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00
|
|
23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00
|
|
24 2.0689243582420707e+00 3.1513346907257525e+00 3.1550389754825381e+00
|
|
25 1.3045351331495809e+00 3.2665125705836533e+00 2.5111855257438469e+00
|
|
26 2.5809237402711407e+00 4.0117602605482343e+00 3.2212060529090203e+00
|
|
27 -1.9611343130355228e+00 -4.3563411931353464e+00 2.1098293115521636e+00
|
|
28 -2.7473562684513140e+00 -4.0200819932378886e+00 1.5830052163433823e+00
|
|
29 -1.3126000191359133e+00 -3.5962518039481126e+00 2.2746342468736911e+00
|
|
run_vel: ! |2
|
|
1 8.1748902719248895e-03 1.6488825063890555e-02 4.7920575746796803e-03
|
|
2 5.4511084007743318e-03 5.2051261388670498e-03 -1.4434422725438370e-03
|
|
3 -8.2274804663814219e-03 -1.2934351097927732e-02 -4.0974640813287184e-03
|
|
4 -3.7810439919825625e-03 -6.5599673887508873e-03 -1.1281975069807595e-03
|
|
5 -1.1114610957297140e-02 -9.7941960094448405e-03 -2.8000606969231651e-03
|
|
6 -3.9614471141667384e-02 4.6885125158393097e-02 3.6916688468892268e-02
|
|
7 9.0823633550694307e-04 -1.0137209973964618e-02 -5.1576821598862101e-02
|
|
8 7.7662077312228937e-03 -3.3034358179113549e-03 3.4641870510036560e-02
|
|
9 1.9711566942801151e-03 3.6632927647716452e-03 1.5119486507285342e-02
|
|
10 2.9189761590759169e-02 -2.9234948386605512e-02 -1.5014329233453094e-02
|
|
11 -4.7800378310285741e-03 -3.7519133265433713e-03 -2.3499734597008941e-03
|
|
12 2.2651912734175032e-03 -3.4688766322378106e-04 -3.0617028612628929e-03
|
|
13 2.7541524307768692e-03 5.8168212242409026e-03 -7.9509320189794788e-04
|
|
14 3.5269195768251409e-03 -5.7943367272026312e-03 -3.9501557653067150e-03
|
|
15 -1.8489707819649144e-03 -5.8542853523402688e-03 6.2913780244787517e-03
|
|
16 1.8687298458400135e-02 -1.3267695591612149e-02 -4.5638131306342533e-02
|
|
17 -1.2902476276599238e-02 9.7586450769834993e-03 3.7292773489970149e-02
|
|
18 -8.0065797284243809e-04 -8.6270476160336701e-04 -1.4483040521307380e-03
|
|
19 1.2452390811276265e-03 -2.5061097157054544e-03 7.2998631050251199e-03
|
|
20 3.5930060220586732e-03 3.6938860299406654e-03 3.2322732694668697e-03
|
|
21 -1.4689220345082588e-03 -2.7352130061578030e-04 7.0581623990333337e-04
|
|
22 -7.0694199253619090e-03 -4.2577148926459460e-03 2.8079117595322244e-04
|
|
23 6.0446963119181341e-03 -1.4000131615895693e-03 2.5819754845648850e-03
|
|
24 3.1926367864219455e-04 -9.9445665025542493e-04 1.4999996888246658e-04
|
|
25 1.3789754587624503e-04 -4.4335894897561037e-03 -8.1808136628206090e-04
|
|
26 2.0485904035354775e-03 2.7813358632583834e-03 4.3245727149805969e-03
|
|
27 4.5604120337294426e-04 -1.0305523013893942e-03 2.1188058337867958e-04
|
|
28 -6.2544520861285771e-03 1.4127711177082084e-03 -1.8429821885090839e-03
|
|
29 6.4110631550796319e-04 3.1273432723457764e-03 3.7253671103666878e-03
|
|
...
|