rename pair style and fully integrate into build and manual
This commit is contained in:
Axel Kohlmeyer
@ -1,155 +0,0 @@
|
||||
---
|
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lammps_version: 17 Apr 2024
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tags: generated
|
||||
date_generated: Mon Dec 9 17:36:37 2024
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epsilon: 1e-11
|
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skip_tests: single
|
||||
prerequisites: ! |
|
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pair d3
|
||||
pre_commands: ! ""
|
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post_commands: ! ""
|
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input_file: in.manybody
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pair_style: d3 zero pbe 12.0 12.0
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pair_coeff: ! |
|
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* * Si Si Si Si Si Si Si Si
|
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extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -9.262365243925203
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.8070680187151131e+00 -1.8151671933941584e+00 -1.9214651828014326e+00 -4.1552461934576006e-02 -7.1708481007728198e-01 -1.3638435806044302e-01
|
||||
init_forces: ! |2
|
||||
1 4.5901745485403295e-04 -5.8645004074280530e-03 -2.6408414312694140e-03
|
||||
2 4.1982212100084848e-02 7.7916988681057701e-03 4.1558505657116980e-03
|
||||
3 -1.0599537920220059e-03 -1.5284351930588387e-03 1.3250226337933743e-03
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
55 2.1005445039043447e-03 1.5540888556331189e-02 3.0653660866053294e-02
|
||||
56 -2.0590128155749919e-04 -4.1762635052692443e-03 1.7714423658216408e-02
|
||||
57 1.0284475500160662e-02 4.9815307652019795e-03 1.2436353037813486e-02
|
||||
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|
||||
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|
||||
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|
||||
61 2.7954413595536829e-03 -5.0942788273584158e-02 7.2754423090722080e-03
|
||||
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|
||||
63 -3.1773161310039773e-02 3.6061405688573842e-02 -3.8399113603086052e-02
|
||||
64 -1.4722975703867254e-02 -2.6147363467761031e-02 -2.1059016257482918e-01
|
||||
run_vdwl: -9.262826276442015
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.8014717164118095e+00 -1.8087390491573838e+00 -1.9142638713109481e+00 -3.9974176680151442e-02 -7.1417886608373016e-01 -1.3759726037342584e-01
|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
8 8.7145147977422260e-05 -2.8842759092264801e-05 8.0207322297105345e-04
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
29 5.0646655326840248e-02 -3.5366362317264768e-02 -1.5821692477208313e-02
|
||||
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|
||||
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|
||||
32 2.9047476663902016e-02 -6.6602395044956511e-03 -3.0527687948843541e-03
|
||||
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|
||||
34 -1.4082353101335789e-02 -1.2664441844283637e-03 -8.7897343649273926e-03
|
||||
35 -3.2837748483424821e-02 -2.8259033655048716e-02 -4.7109045095735221e-02
|
||||
36 6.3043838063683473e-03 2.2728472759162045e-02 -5.6021644135329923e-03
|
||||
37 2.6212204686130034e-02 -1.3029975561842381e-02 3.1750286301194183e-02
|
||||
38 2.0139944495106622e-02 4.3293211982739187e-03 -6.1649221929395912e-03
|
||||
39 -7.8960492061368320e-02 -3.6406243903921401e-02 1.2184492984680016e-01
|
||||
40 -3.9632145335340999e-02 1.3535049462025148e-02 -1.1321798674348533e-02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
45 -1.0780088805510608e-02 -1.1270483123892882e-02 2.2080179359507665e-02
|
||||
46 -3.6837588908592935e-02 2.7230340588058007e-02 -3.4349458876726219e-02
|
||||
47 1.9027883758890351e-03 -1.3952420712156162e-02 -8.4498460315278066e-04
|
||||
48 -1.3553909305246262e-02 -3.5297267660297201e-03 1.3635814385290735e-02
|
||||
49 -9.5576836166616046e-03 3.6186064165354859e-02 1.4320944961491736e-02
|
||||
50 8.5217870424105446e-02 -1.0799325877459537e-01 1.0051859972453785e-01
|
||||
51 -1.0113063819708310e-02 -2.0226413845647481e-02 -3.3234528125131467e-02
|
||||
52 -4.6943693419275380e-02 6.5649633276221267e-02 1.9270389824586502e-02
|
||||
53 -5.4874429234138388e-03 -1.4030397181841880e-02 8.5032803277714855e-03
|
||||
54 -4.2513762110625415e-02 5.3134910653632295e-02 -1.5583625457217259e-02
|
||||
55 2.2355622337947943e-03 1.5758808063886333e-02 3.0512038080609420e-02
|
||||
56 2.6470325853502827e-04 -3.6590608029393578e-03 1.7588493434887068e-02
|
||||
57 1.0304091828004703e-02 5.7001837787072690e-03 1.2617318639445109e-02
|
||||
58 -1.0367740873897520e-01 -1.9270956096739674e-02 -7.4383753859322305e-02
|
||||
59 -2.4598814289387631e-03 3.6232140002483829e-03 -4.7141806923593913e-03
|
||||
60 -5.0750993143057026e-03 5.8880547695610790e-02 1.4800121802056596e-02
|
||||
61 2.7189101908894160e-03 -5.1306885575781225e-02 7.3310325603516196e-03
|
||||
62 1.1256471950631124e-01 -8.8211823459006702e-02 5.4263270936498222e-02
|
||||
63 -3.2228752476757563e-02 3.6691295193583467e-02 -3.8707049961821866e-02
|
||||
64 -1.5804472791648257e-02 -2.5887199342735968e-02 -2.1134763353880526e-01
|
||||
...
|
||||
154
unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
Normal file
154
unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
Normal file
@ -0,0 +1,154 @@
|
||||
---
|
||||
lammps_version: 19 Nov 2024
|
||||
date_generated: Wed Dec 11 15:29:39 2024
|
||||
epsilon: 1e-10
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair dispersion/d3
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody
|
||||
pair_style: dispersion/d3 zero pbe 12.0 12.0
|
||||
pair_coeff: ! |
|
||||
* * Si Si Si Si Si Si Si Si
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -9.262365244070887
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.8070680161672350e+00 -1.8151671910236220e+00 -1.9214651805560712e+00 -4.1552461721989307e-02 -7.1708481048125128e-01 -1.3638435843456306e-01
|
||||
init_forces: ! |2
|
||||
1 4.5901744149339814e-04 -5.8645004258887296e-03 -2.6408414442435817e-03
|
||||
2 4.1982212100397494e-02 7.7916988680959785e-03 4.1558505642265483e-03
|
||||
3 -1.0599537919974110e-03 -1.5284351857714875e-03 1.3250226437598804e-03
|
||||
4 1.2952849248980391e-02 -1.2730397232186651e-02 6.4718612421368858e-03
|
||||
5 1.9307066949767124e-03 3.1031437654175332e-03 3.5451961708816851e-03
|
||||
6 6.0636534612296018e-03 -3.4538157294514024e-02 -1.5549038123319472e-02
|
||||
7 -5.5478612773693318e-03 9.7600792842619001e-03 -2.1450928859339292e-02
|
||||
8 1.7128887807534021e-05 -1.3865910298862735e-04 8.9170060304616253e-04
|
||||
9 -5.8527207660040638e-02 8.5011601463707259e-02 7.9837310973084497e-02
|
||||
10 -9.9174557760647319e-03 1.3163286906290764e-02 1.2367199083459195e-02
|
||||
11 -2.0922976098149738e-02 1.7815876096333588e-02 -3.2459912594439561e-02
|
||||
12 9.4039240797013243e-02 3.7466484052249387e-02 -9.4966824523796730e-03
|
||||
13 -4.3611820846840114e-02 -7.5650463287387754e-02 4.1545920229193796e-02
|
||||
14 1.3914347992697577e-02 -9.8186446053987742e-03 -1.5039026985332828e-02
|
||||
15 9.8798529628413748e-02 -9.6939234786348333e-02 -3.5897115916559530e-02
|
||||
16 -1.8828449808127548e-02 1.0084992417269656e-02 -1.6621409840469250e-02
|
||||
17 1.8867454988099414e-02 -3.3410341395584034e-02 5.8649656805337354e-02
|
||||
18 -5.7757243295743490e-03 3.7525865932555918e-03 -1.7465564682291646e-02
|
||||
19 7.3146350339646261e-03 -5.0979152089016683e-03 -5.7918362966919833e-03
|
||||
20 1.2526948607359642e-01 3.4964179836823706e-02 -4.0345565678621194e-02
|
||||
21 -7.9108983611317768e-02 -7.4234491850519224e-02 7.8298798433197120e-02
|
||||
22 3.3256958035759267e-02 -3.5876634662328263e-03 -5.5658445807261810e-03
|
||||
23 -9.4983041888941230e-02 -1.6190744700903256e-01 6.5979264480813399e-02
|
||||
24 -3.9837469539795965e-02 2.5364084079376788e-02 -2.8343465953968475e-02
|
||||
25 -7.3424056398832139e-03 -1.1672660207324508e-02 -4.2413533423389452e-03
|
||||
26 7.1482435767536698e-02 7.9794866672039319e-02 -1.2051822893472583e-01
|
||||
27 -1.2443813900029382e-02 -4.4129788887813590e-03 -4.9977235842165457e-03
|
||||
28 -5.0454676878239251e-03 -4.8367643826771898e-03 -9.7359590852317181e-03
|
||||
29 5.0973790709941257e-02 -3.5296812997722318e-02 -1.5607922729704526e-02
|
||||
30 6.9152527680774289e-02 -1.5810831557831798e-03 3.8412598766233222e-02
|
||||
31 2.4462930027397904e-02 -3.5045454052408158e-02 -1.9154039485981871e-02
|
||||
32 2.9037764598216036e-02 -6.8595457693026449e-03 -3.2736895722578810e-03
|
||||
33 -2.3571014326886783e-02 7.4043101437256172e-03 -2.8705289218120600e-02
|
||||
34 -1.4606618211317998e-02 -9.1068965341847558e-04 -8.5624377570787912e-03
|
||||
35 -3.2510043401035402e-02 -2.8006234725365901e-02 -4.6845303279608771e-02
|
||||
36 6.2991561249353990e-03 2.3238393607814253e-02 -5.8116057369683007e-03
|
||||
37 2.6891579366883651e-02 -1.3896976671852732e-02 3.1371675512071220e-02
|
||||
38 2.0868635140715318e-02 5.0357172404813764e-03 -5.3296214134632008e-03
|
||||
39 -8.0127916540111269e-02 -3.7084303697709070e-02 1.2218320413943409e-01
|
||||
40 -3.9584086191698675e-02 1.4186027994256518e-02 -1.1786983662869569e-02
|
||||
41 -2.4078556290238202e-02 2.3979806392354495e-02 3.9808779679712705e-02
|
||||
42 1.2092253594807115e-01 7.0237820528219294e-02 -6.7634093701619297e-02
|
||||
43 -4.7905857363210326e-02 1.7234517679973846e-01 6.1081728342102619e-02
|
||||
44 -8.9268222669576444e-02 1.0935256558697629e-01 4.9391188655423857e-02
|
||||
45 -1.0932468625449131e-02 -1.1437973186082834e-02 2.2070666035756106e-02
|
||||
46 -3.6031863627779687e-02 2.6734739238025461e-02 -3.3611450612771009e-02
|
||||
47 1.4499510792417522e-03 -1.4213296744594713e-02 -2.3112799817407201e-04
|
||||
48 -1.3767091755648294e-02 -3.0136222933599762e-03 1.3113656065372467e-02
|
||||
49 -9.7091851340953099e-03 3.6127847173236860e-02 1.4509648044635070e-02
|
||||
50 8.4557962865172906e-02 -1.0736631874343017e-01 9.9597088988686328e-02
|
||||
51 -1.0386138512718579e-02 -2.0257306348498042e-02 -3.3076970024004795e-02
|
||||
52 -4.6611247598798901e-02 6.5689772901113247e-02 1.9370639130365311e-02
|
||||
53 -5.5610674070546090e-03 -1.4027210037762585e-02 8.7210863818644770e-03
|
||||
54 -4.3167807623476724e-02 5.3419018792160038e-02 -1.5968205606008208e-02
|
||||
55 2.1005445106472131e-03 1.5540888545067990e-02 3.0653660856435228e-02
|
||||
56 -2.0590128088026315e-04 -4.1762635041913861e-03 1.7714423656329605e-02
|
||||
57 1.0284475505097292e-02 4.9815307763691908e-03 1.2436353033202291e-02
|
||||
58 -1.0342665676627626e-01 -1.9280058551284476e-02 -7.4866501808988087e-02
|
||||
59 -2.3544588605186314e-03 3.6121601861319316e-03 -4.6871794758065605e-03
|
||||
60 -5.4150711425366791e-03 5.8612714396504555e-02 1.4839344681837788e-02
|
||||
61 2.7954413433097583e-03 -5.0942788256137531e-02 7.2754423172912289e-03
|
||||
62 1.1252409114510897e-01 -8.8720719849435095e-02 5.4683231090040328e-02
|
||||
63 -3.1773161308752101e-02 3.6061405691521872e-02 -3.8399113596128895e-02
|
||||
64 -1.4722975703463983e-02 -2.6147363460941667e-02 -2.1059016257148011e-01
|
||||
run_vdwl: -9.262826276539041
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.8014717148220629e+00 -1.8087390477796537e+00 -1.9142638698777830e+00 -3.9974176411585433e-02 -7.1417886625446692e-01 -1.3759726065342742e-01
|
||||
run_forces: ! |2
|
||||
1 4.7667962871302064e-04 -5.8467702639815730e-03 -2.6991867530137183e-03
|
||||
2 4.1869408756196061e-02 8.4979875396755736e-03 3.4984717617200642e-03
|
||||
3 -9.9160928389676294e-04 -1.4869879157543243e-03 1.2223462368121266e-03
|
||||
4 1.3147106326425097e-02 -1.2926544726456277e-02 6.7789603977131685e-03
|
||||
5 1.9770775501047611e-03 3.1765296749256397e-03 3.5629842559820419e-03
|
||||
6 5.7506960260337615e-03 -3.4699407409212034e-02 -1.5506043496333955e-02
|
||||
7 -5.3406567846472110e-03 9.4551314732373871e-03 -2.0752905880674206e-02
|
||||
8 8.7145147942647994e-05 -2.8842758704853994e-05 8.0207322231987555e-04
|
||||
9 -5.8415508752920696e-02 8.4979266050254798e-02 7.9622715923589979e-02
|
||||
10 -9.9578406934257829e-03 1.3145690562371913e-02 1.2350278008781093e-02
|
||||
11 -2.0970548283900613e-02 1.7641558319062160e-02 -3.3050100269910745e-02
|
||||
12 9.5891788559756261e-02 3.8024542707650773e-02 -9.8061835139289615e-03
|
||||
13 -4.4952222762277574e-02 -7.6842596098760999e-02 4.2613909344851382e-02
|
||||
14 1.4295961622308551e-02 -1.0328974985624625e-02 -1.5428512528767140e-02
|
||||
15 9.9943438550046268e-02 -9.7907452664271769e-02 -3.6257259204378979e-02
|
||||
16 -1.8390119036246416e-02 9.7159754168328807e-03 -1.6211888959160415e-02
|
||||
17 1.8981263199444591e-02 -3.3819017834561864e-02 5.9290153986863804e-02
|
||||
18 -5.6513870204191862e-03 3.7641108672139441e-03 -1.7558647302488333e-02
|
||||
19 7.4901241599460017e-03 -4.9270563654430326e-03 -5.9132694173721096e-03
|
||||
20 1.2404887106966292e-01 3.4634285214608047e-02 -4.0135253428616791e-02
|
||||
21 -7.8277898329671802e-02 -7.3279299061393410e-02 7.8010388051092297e-02
|
||||
22 3.3238064217578078e-02 -3.5092881119841469e-03 -5.5130499477600743e-03
|
||||
23 -9.5777464822891442e-02 -1.6270801792262735e-01 6.6577987317167353e-02
|
||||
24 -4.0548984401360968e-02 2.6001318442684454e-02 -2.8710977737247827e-02
|
||||
25 -7.2079783062206065e-03 -1.1551923840558299e-02 -3.9390884564980888e-03
|
||||
26 7.2339414723388659e-02 7.9165643731302623e-02 -1.2169899193410784e-01
|
||||
27 -1.2311213312665015e-02 -4.3068558457195986e-03 -4.9048891116894693e-03
|
||||
28 -5.1134183157394847e-03 -4.9743298126113068e-03 -9.7660849586977162e-03
|
||||
29 5.0646655331378507e-02 -3.5366362323187593e-02 -1.5821692482521729e-02
|
||||
30 6.8872718311900991e-02 -2.6404119526525157e-04 3.9973810783156115e-02
|
||||
31 2.4365821183292665e-02 -3.5211120751695441e-02 -1.9277907381276990e-02
|
||||
32 2.9047476664616767e-02 -6.6602395038829866e-03 -3.0527687942334758e-03
|
||||
33 -2.3100260653796608e-02 7.7806328399545937e-03 -2.8840665484158416e-02
|
||||
34 -1.4082353103513787e-02 -1.2664441856360465e-03 -8.7897343645731985e-03
|
||||
35 -3.2837748489127933e-02 -2.8259033656815206e-02 -4.7109045095865137e-02
|
||||
36 6.3043838001276449e-03 2.2728472774255215e-02 -5.6021644246419438e-03
|
||||
37 2.6212204671836617e-02 -1.3029975577260208e-02 3.1750286315189745e-02
|
||||
38 2.0139944452979241e-02 4.3293211501602355e-03 -6.1649221447719615e-03
|
||||
39 -7.8960492305738997e-02 -3.6406244109795260e-02 1.2184493007508632e-01
|
||||
40 -3.9632145471438944e-02 1.3535049580284708e-02 -1.1321798778509602e-02
|
||||
41 -2.4388307313721387e-02 2.3366329734192243e-02 3.8928089351917827e-02
|
||||
42 1.1996964485176551e-01 6.9851097891208414e-02 -6.7069887050515309e-02
|
||||
43 -4.8078980444857013e-02 1.7214309658435833e-01 6.1467794064474092e-02
|
||||
44 -9.0284549171230966e-02 1.1015441455508669e-01 5.0331470960535987e-02
|
||||
45 -1.0780088763184573e-02 -1.1270483165899507e-02 2.2080179323856999e-02
|
||||
46 -3.6837588895857240e-02 2.7230340603483512e-02 -3.4349458862779035e-02
|
||||
47 1.9027883772889591e-03 -1.3952420713065544e-02 -8.4498460237889667e-04
|
||||
48 -1.3553909303709658e-02 -3.5297267658357221e-03 1.3635814385361164e-02
|
||||
49 -9.5576836243609284e-03 3.6186064167046728e-02 1.4320944955278008e-02
|
||||
50 8.5217870416684924e-02 -1.0799325876848664e-01 1.0051859972722318e-01
|
||||
51 -1.0113063844638476e-02 -2.0226413912563735e-02 -3.3234528235788117e-02
|
||||
52 -4.6943693418830201e-02 6.5649633286230746e-02 1.9270389814905101e-02
|
||||
53 -5.4874429583722370e-03 -1.4030397163369601e-02 8.5032803055005886e-03
|
||||
54 -4.2513762116223583e-02 5.3134910658803179e-02 -1.5583625460937492e-02
|
||||
55 2.2355623057473926e-03 1.5758808140961804e-02 3.0512038204829561e-02
|
||||
56 2.6470325258791221e-04 -3.6590607960638329e-03 1.7588493428989670e-02
|
||||
57 1.0304091828730023e-02 5.7001837939965440e-03 1.2617318628876883e-02
|
||||
58 -1.0367740879426791e-01 -1.9270956079747929e-02 -7.4383753891338625e-02
|
||||
59 -2.4598814101855909e-03 3.6232140177768373e-03 -4.7141806905685686e-03
|
||||
60 -5.0750993133886020e-03 5.8880547694201937e-02 1.4800121801422891e-02
|
||||
61 2.7189102310242325e-03 -5.1306885606950549e-02 7.3310325318400645e-03
|
||||
62 1.1256471955447235e-01 -8.8211823429294622e-02 5.4263270982756615e-02
|
||||
63 -3.2228752477428985e-02 3.6691295193452315e-02 -3.8707049961896577e-02
|
||||
64 -1.5804472791823187e-02 -2.5887199342793252e-02 -2.1134763354069236e-01
|
||||
...
|
||||
Reference in New Issue
Block a user