78 lines
4.9 KiB
YAML
78 lines
4.9 KiB
YAML
---
|
|
lammps_version: 29 Aug 2024
|
|
date_generated: Tue Nov 12 08:53:32 2024
|
|
epsilon: 2e-13
|
|
skip_tests:
|
|
prerequisites: ! |
|
|
atom full
|
|
fix efield/lepton
|
|
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" region half
|
|
input_file: in.fourmol
|
|
natoms: 29
|
|
global_scalar: 1.6224257709052041
|
|
run_pos: ! |2
|
|
1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01
|
|
2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01
|
|
3 -7.0398509489328243e-01 1.2305505728672561e+00 -6.2777617667397034e-01
|
|
4 -1.5818160259170788e+00 1.4837409852928742e+00 -1.2538708748776086e+00
|
|
5 -9.0719735527200218e-01 9.2652068440082169e-01 3.9954204708150570e-01
|
|
6 2.4837966543189102e-01 2.8318973351568738e-01 -1.2316676191454061e+00
|
|
7 3.4143233915513954e-01 -2.2652082568946554e-02 -2.5292246658165061e+00
|
|
8 1.1742106609334979e+00 -4.8857818923052260e-01 -6.3774855737315483e-01
|
|
9 1.3804619006758012e+00 -2.5282186302388332e-01 2.8361638664582128e-01
|
|
10 2.0510714422251031e+00 -1.4603992237831411e+00 -9.8323613295984091e-01
|
|
11 1.7878067664437562e+00 -1.9921902225910537e+00 -1.8890639278278771e+00
|
|
12 3.0062962291411979e+00 -4.9013271581129958e-01 -1.6231874104189474e+00
|
|
13 4.0515414154880700e+00 -8.9202039400332667e-01 -1.6400010189207255e+00
|
|
14 2.6066986955415903e+00 -4.1789289874193392e-01 -2.6634027530740991e+00
|
|
15 2.9695346087273786e+00 5.5422728642511987e-01 -1.2342046800950848e+00
|
|
16 2.6747089246973057e+00 -2.4124172919184503e+00 -2.3435358040670606e-02
|
|
17 2.2153515161430364e+00 -2.0897925974384783e+00 1.1963115055450686e+00
|
|
18 2.1369701703991302e+00 3.0158507413490390e+00 -3.5179348337124896e+00
|
|
19 1.5355837136075265e+00 2.6255292355357338e+00 -4.2353987779858606e+00
|
|
20 2.7727573005674877e+00 3.6923910449606310e+00 -3.9330842459130633e+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 2.0689243582419663e+00 3.1513346907264923e+00 3.1550389754824169e+00
|
|
25 1.3045351331492137e+00 3.2665125705841698e+00 2.5111855257432798e+00
|
|
26 2.5809237402711096e+00 4.0117602605482601e+00 3.2212060529089785e+00
|
|
27 -1.9611343130355403e+00 -4.3563411931354130e+00 2.1098293115521884e+00
|
|
28 -2.7473562684513166e+00 -4.0200819932378939e+00 1.5830052163433843e+00
|
|
29 -1.3126000191359157e+00 -3.5962518039481259e+00 2.2746342468736964e+00
|
|
run_vel: ! |2
|
|
1 8.1707610252536762e-03 1.6516729522797459e-02 4.7898444127747793e-03
|
|
2 5.4518750405498674e-03 5.2058557730251687e-03 -1.4441331386370641e-03
|
|
3 -8.2289377254294322e-03 -1.2927459179389453e-02 -4.1002423460516626e-03
|
|
4 -3.7700883579582412e-03 -6.5718761179186279e-03 -1.1180449896675260e-03
|
|
5 -1.1021377362739846e-02 -9.8914014766124762e-03 -2.8411972311159365e-03
|
|
6 -3.9614514600574871e-02 4.6885283311817079e-02 3.6916556408268048e-02
|
|
7 9.0823995329068752e-04 -1.0137213428025349e-02 -5.1576824114592634e-02
|
|
8 7.7662014866174776e-03 -3.3034295723750589e-03 3.4641871541434638e-02
|
|
9 1.9711566911953310e-03 3.6632928332818136e-03 1.5119486593282045e-02
|
|
10 2.9189761435066477e-02 -2.9234948184549876e-02 -1.5014329155936850e-02
|
|
11 -4.7800378317950521e-03 -3.7519133256272356e-03 -2.3499734593625606e-03
|
|
12 2.2651912749160931e-03 -3.4688766464208300e-04 -3.0617028620660344e-03
|
|
13 2.7541524308356854e-03 5.8168212241007178e-03 -7.9509320188147147e-04
|
|
14 3.5269195770455336e-03 -5.7943367273509527e-03 -3.9501557655038776e-03
|
|
15 -1.8489707807796338e-03 -5.8542853526596435e-03 6.2913780240085072e-03
|
|
16 1.8687298458816809e-02 -1.3267695592172753e-02 -4.5638131306663686e-02
|
|
17 -1.2902476275417624e-02 9.7586450753110940e-03 3.7292773490567067e-02
|
|
18 -8.0065797374504898e-04 -8.6270476028742454e-04 -1.4483040514595652e-03
|
|
19 1.2452390810788788e-03 -2.5061097156065682e-03 7.2998631050903854e-03
|
|
20 3.5930060220034791e-03 3.6938860299639783e-03 3.2322732695251408e-03
|
|
21 -1.4689220345081530e-03 -2.7352130061585414e-04 7.0581623990322755e-04
|
|
22 -7.0694199253619021e-03 -4.2577148926459503e-03 2.8079117595321425e-04
|
|
23 6.0446963119181419e-03 -1.4000131615895712e-03 2.5819754845648798e-03
|
|
24 3.1926367843162763e-04 -9.9445664874966543e-04 1.4999996864545090e-04
|
|
25 1.3789754514824566e-04 -4.4335894886887352e-03 -8.1808136740210897e-04
|
|
26 2.0485904034778955e-03 2.7813358633230435e-03 4.3245727148973397e-03
|
|
27 4.5604120333659156e-04 -1.0305523015253445e-03 2.1188058342984497e-04
|
|
28 -6.2544520861335402e-03 1.4127711176935673e-03 -1.8429821885043371e-03
|
|
29 6.4110631550259628e-04 3.1273432723195943e-03 3.7253671103774067e-03
|
|
...
|