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---
lammps_version: 7 Feb 2024
tags:
date_generated: Thu Apr 4 21:27:12 2024
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix rigid/npt/small
pre_commands: ! ""
post_commands: ! |
fix test solvent rigid/npt/small molecule iso 1.0 1.0 100.0 temp 50.0 ${t_target} 1.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-8.7531774640811420e+01 5.5811525750281774e+00 -5.5468297761715007e+01 -1.5316306336726905e+02 1.4641268095299071e+02 1.7263710083146290e+01
global_scalar: 77.78983430422252
run_pos: ! |2
1 -4.6333219629057343e-01 2.7511450055078264e+00 -1.2865946102794723e-01
2 1.7937148390171043e-01 3.2800405238548382e+00 -8.8510337855745913e-01
3 -9.2104620265733672e-01 1.3941717929290096e+00 -6.2603796687147195e-01
4 -1.8960869879720148e+00 1.6675144043874610e+00 -1.3178544214442827e+00
5 -1.1426748052076219e+00 1.0535885915282748e+00 5.0562616550083384e-01
6 1.7070712623507234e-01 2.7107933832768616e-01 -1.3571701846609390e+00
7 2.2159329060507194e-01 1.0068698962099276e-02 -2.6593507556865532e+00
8 1.1315940381700180e+00 -5.1414408469817374e-01 -6.8596713849766644e-01
9 1.3675404538221745e+00 -2.6001531899018637e-01 3.5817751536688647e-01
10 2.0752698846778816e+00 -1.5574812996958780e+00 -1.0070795245590576e+00
11 1.8261547470632973e+00 -2.1745615463236652e+00 -2.0195839000292208e+00
12 3.1626236108725436e+00 -5.2019677375534190e-01 -1.7266801053750953e+00
13 4.3131602274142278e+00 -9.7533717592347013e-01 -1.7483045222383922e+00
14 2.7211536303667962e+00 -4.3036348628169740e-01 -2.8715539682066451e+00
15 3.1323683805792637e+00 6.4234915962478567e-01 -1.3123899007468758e+00
16 2.7746546569035768e+00 -2.6258578189762343e+00 9.7666596945902739e-02
17 2.3099360535752709e+00 -2.3017831004889393e+00 1.3305794265752642e+00
18 2.2091748313982826e+00 3.3564440703034535e+00 -3.8370878209026742e+00
19 1.5986312961681257e+00 2.9614993054929961e+00 -4.5778944294898185e+00
20 2.8405364052584243e+00 4.0335971973267473e+00 -4.2659151033808254e+00
21 5.2651527413064194e+00 -4.4761614287784965e+00 -3.9518304737405883e+00
22 4.7192922283808425e+00 -4.6119045776644754e+00 -4.8062296927145907e+00
23 6.1127575773332410e+00 -3.9811721092729444e+00 -4.2204729628712050e+00
24 2.1290800759971340e+00 3.5132841007987228e+00 3.5392070210919400e+00
25 1.3519459805793055e+00 3.6349473856926782e+00 2.8807586651545414e+00
26 2.6413474240255201e+00 4.3893648731792023e+00 3.6035699963154144e+00
27 -2.3204235087838274e+00 -4.7905434153262867e+00 2.3919287951699459e+00
28 -3.1811356909809412e+00 -4.4206486004512886e+00 1.8095625809318783e+00
29 -1.6019226098511883e+00 -3.9551927030796277e+00 2.5663248522877335e+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 7.2384391137821785e-04 -6.0015829219183913e-04 1.5957533239005792e-03
19 1.7583138220942001e-03 -3.0158245949231362e-03 2.0310435058145879e-03
20 -1.4153552733289841e-03 9.7835305963750062e-04 9.3881222515317965e-04
21 -2.7591188784018856e-03 -5.1180651254767841e-04 2.2758295071625967e-03
22 -3.2319732438308327e-03 -3.0809796341686479e-03 2.9861065796802132e-03
23 6.9767443960831559e-04 -8.1543313047864312e-03 -8.9929523012053270e-04
24 1.7345816996818938e-03 -1.8508160077951139e-03 1.0723416139084840e-03
25 3.2855417748809557e-03 -4.5284294761711655e-03 -1.2529298997977286e-03
26 -3.4004728777299181e-03 8.5952141335802687e-04 5.0505027869618231e-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
...
|
