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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:56 2021
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nph
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solvent rigid/nph molecule iso 1.0 1.0 100.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
4.3578059172167876e+01 1.7275105166465064e+01 6.7372361276630770e+01 5.1985075049901859e+01 -2.0990677389800858e+01 -7.5321398101845993e+00
global_scalar: 29.023636440848
run_pos: ! |2
1 -6.3472039825517168e-01 3.0113983126282058e+00 -8.8148450172235826e-02
2 6.4798884173500326e-02 3.5870486860057795e+00 -9.1146271255434463e-01
3 -1.1328967478840362e+00 1.5344674077762583e+00 -6.2949567786977667e-01
4 -2.1941320441841130e+00 1.8319737599530370e+00 -1.3824693495474225e+00
5 -1.3741175247360697e+00 1.1637763350569887e+00 6.0220861483086097e-01
6 5.5368589242158706e-02 3.1209253712244411e-01 -1.4252606627467266e+00
7 1.1075313780270069e-01 2.8008314824797154e-02 -2.8425552056438050e+00
8 1.1011987966104080e+00 -5.4254536577068713e-01 -6.9472264392660854e-01
9 1.3580030945401020e+00 -2.6595138115345840e-01 4.4172536708297194e-01
10 2.1282964643831388e+00 -1.6781145595676907e+00 -1.0442216631471304e+00
11 1.8571593172391605e+00 -2.3497452731071471e+00 -2.1462323657665392e+00
12 3.3117732698469986e+00 -5.4913311816190635e-01 -1.8274356036322548e+00
13 4.5640183918453143e+00 -1.0445083545907554e+00 -1.8509716390298214e+00
14 2.8312769330518019e+00 -4.5135848464344086e-01 -3.0735173792331993e+00
15 3.2788434490964296e+00 7.1618295543695254e-01 -1.3765217601452289e+00
16 2.8895075000232158e+00 -2.8409365554010479e+00 1.5818504152554702e-01
17 2.3837073405559277e+00 -2.4882133308169232e+00 1.5000885103549333e+00
18 2.2738793194357232e+00 3.6743407122553755e+00 -4.1408965121163197e+00
19 1.6572750518209336e+00 3.2770314238152451e+00 -4.8886441786593569e+00
20 2.9120476452800226e+00 4.3568412675031851e+00 -4.5732834167769187e+00
21 5.6058485050774536e+00 -4.8495065176300871e+00 -4.2655497599953458e+00
22 5.0552709232982114e+00 -4.9851876752032496e+00 -5.1280564953560424e+00
23 6.4593933585948218e+00 -4.3461765105422652e+00 -4.5350231456236889e+00
24 2.1823354619125279e+00 3.8552931130470363e+00 3.8953804330431208e+00
25 1.3973696115403698e+00 3.9794119228484153e+00 3.2321313266194949e+00
26 2.7018361227965517e+00 4.7379517631305443e+00 3.9583193478092706e+00
27 -2.6559803075358257e+00 -5.1969823689078796e+00 2.6552621488555683e+00
28 -3.5927802460207046e+00 -4.7943885088602283e+00 2.0214142204095413e+00
29 -1.8739632618339108e+00 -4.2877858778713946e+00 2.8450749793919066e+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 3.0094600491564739e-04 -2.4312792027781274e-04 6.5542049134062323e-04
19 7.4731683462770054e-04 -1.2894119671278408e-03 8.4327024053533386e-04
20 -6.2333686369976584e-04 4.4115361641690066e-04 3.7135656431834237e-04
21 -1.1457423793218525e-03 -1.7337748161437973e-04 9.4510018429417686e-04
22 -1.3457150581639319e-03 -1.2816797357047460e-03 1.2470992250388101e-03
23 3.6277645415306540e-04 -3.4719859048227848e-03 -4.3796817853449140e-04
24 7.2410992462873655e-04 -7.6012809744767037e-04 4.3327155128124932e-04
25 1.3921349892629666e-03 -1.9207002802664867e-03 -5.7453335109528100e-04
26 -1.4901465947638008e-03 4.2012923457099966e-04 2.1578545404178414e-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
...
|
