79 lines
5.0 KiB
YAML
79 lines
5.0 KiB
YAML
---
|
|
lammps_version: 10 Feb 2021
|
|
date_generated: Fri Feb 26 23:09:56 2021
|
|
epsilon: 6.5e-13
|
|
prerequisites: ! |
|
|
atom full
|
|
fix rigid/nph/small
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
variable t_target delete
|
|
fix test solvent rigid/nph/small molecule aniso 1.0 1.0 100.0
|
|
fix_modify test virial yes
|
|
input_file: in.fourmol
|
|
natoms: 29
|
|
run_stress: ! |2-
|
|
2.7340318973870428e+01 4.7963870091858531e+00 6.8884396847592484e+01 2.9853310007358978e+01 -1.0857139901347637e+01 -5.1889756561453346e+00
|
|
global_scalar: 9.77678786310451
|
|
run_pos: ! |2
|
|
1 -5.1121862036604515e-01 2.8134872171079977e+00 -4.8993015395518924e-02
|
|
2 1.4735952488047133e-01 3.3535825972277546e+00 -9.3694001270735150e-01
|
|
3 -9.8023793775378820e-01 1.4277788160410712e+00 -6.3283768722999234e-01
|
|
4 -1.9793617512974304e+00 1.7069097152779946e+00 -1.4449221382955635e+00
|
|
5 -1.2073406578712120e+00 1.0799834439081337e+00 6.9555923026692668e-01
|
|
6 1.3848116183742931e-01 2.8090381873852976e-01 -1.4910727029127884e+00
|
|
7 1.9062418946016990e-01 1.4366032742456625e-02 -3.0196292835199614e+00
|
|
8 1.1231015082845541e+00 -5.2094745136401599e-01 -7.0318517336042774e-01
|
|
9 1.3648756844511976e+00 -2.6143726919534771e-01 5.2247754752734465e-01
|
|
10 2.0900856844466578e+00 -1.5863783165912952e+00 -1.0801209545800976e+00
|
|
11 1.8348175253566659e+00 -2.2165258198419622e+00 -2.2686429310672072e+00
|
|
12 3.2042965133156098e+00 -5.2712831182449804e-01 -1.9248196297790088e+00
|
|
13 4.3832508188729271e+00 -9.9190674157019298e-01 -1.9502033172902991e+00
|
|
14 2.7519224412447691e+00 -4.3539271970391624e-01 -3.2687227073821310e+00
|
|
15 3.1732939937025400e+00 6.6003562890618639e-01 -1.4385076445934288e+00
|
|
16 2.8067449168447887e+00 -2.6773787170015133e+00 2.1667842294144180e-01
|
|
17 2.3305479923928516e+00 -2.3464414104884277e+00 1.6639254952584981e+00
|
|
18 2.2269920241232128e+00 3.4328783208254681e+00 -4.4342132514635013e+00
|
|
19 1.6145347679280793e+00 3.0386658278179439e+00 -5.1868156516245785e+00
|
|
20 2.8608613711028656e+00 4.1100452338287408e+00 -4.8694049549907970e+00
|
|
21 5.3613621396958795e+00 -4.5653056926475841e+00 -4.5681019697305372e+00
|
|
22 4.8144754754921184e+00 -4.6999404674483083e+00 -5.4362066556130868e+00
|
|
23 6.2091840278795729e+00 -4.0659479262420684e+00 -4.8393130641864568e+00
|
|
24 2.1433208912603074e+00 3.5960988832146015e+00 4.2399236066404100e+00
|
|
25 1.3636453973491918e+00 3.7192408266342980e+00 3.5723762826473990e+00
|
|
26 2.6593036729945752e+00 4.4718649490241678e+00 4.3032623333405660e+00
|
|
27 -2.4141791756398536e+00 -4.8879035738852403e+00 2.9097838637418292e+00
|
|
28 -3.2961505257539048e+00 -4.5101758871984199e+00 2.2261768979308005e+00
|
|
29 -1.6779316575994301e+00 -4.0348635219024889e+00 3.1144975929056571e+00
|
|
run_vel: ! |2
|
|
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
|
|
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
|
|
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
|
|
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
|
|
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
|
|
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
|
|
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
|
|
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
|
|
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
|
|
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
|
|
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
|
|
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
|
|
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
|
|
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
|
|
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
|
|
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
|
|
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
|
|
18 3.1638284997073288e-04 -2.6313163919070400e-04 6.1054395248656961e-04
|
|
19 7.6494647252307629e-04 -1.3190724749214317e-03 7.9947132612985744e-04
|
|
20 -6.1620104632513885e-04 4.2577138774295257e-04 3.2526261653548683e-04
|
|
21 -1.2063428871524097e-03 -2.2879409878999576e-04 8.9132836538734455e-04
|
|
22 -1.4151473871894464e-03 -1.3502255393198256e-03 1.1972773109437851e-03
|
|
23 3.1280366109607172e-04 -3.5563936893394407e-03 -4.9548546532774947e-04
|
|
24 7.5594375541558048e-04 -8.1321043994394464e-04 3.9340911295780760e-04
|
|
25 1.4373446731689036e-03 -1.9778020567486213e-03 -6.1842201918304457e-04
|
|
26 -1.4806168650325995e-03 3.7766934274110835e-04 2.1280924225288347e-03
|
|
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
|
|
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
|
|
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
|
|
...
|