update unit tests for changes to tabulated coulomb
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:58 2022
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lammps_version: 12 Jun 2025
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date_generated: Fri Jun 27 21:31:01 2025
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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@ -18,63 +18,63 @@ post_commands: ! |
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input_file: in.fourmol
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natoms: 29
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run_pos: ! |2
|
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1 -2.7585387890471996e-01 2.4721267521182790e+00 -1.7590741140808724e-01
|
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2 3.0525219871189541e-01 2.9567528136379986e+00 -8.4936576402532038e-01
|
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3 -6.9505003051265457e-01 1.2527081545845018e+00 -6.1997181046584049e-01
|
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4 -1.5812017862079175e+00 1.4837803436802379e+00 -1.2534501022240629e+00
|
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5 -9.0698616844921520e-01 9.2696438488362154e-01 3.9881670647678125e-01
|
||||
6 2.9475212358066677e-01 2.3090672513870800e-01 -1.2850129871041163e+00
|
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7 3.3910265413162427e-01 -9.8304106880631008e-03 -2.4646152989509647e+00
|
||||
8 1.1651505006204030e+00 -4.8743821011767707e-01 -6.7114884751728299e-01
|
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9 1.3774263981599719e+00 -2.5621838794437357e-01 2.7183404529472238e-01
|
||||
10 2.0205575722774203e+00 -1.4247755749375353e+00 -9.7170370274694495e-01
|
||||
11 1.7878178367325690e+00 -1.9913978116155537e+00 -1.8882122011553970e+00
|
||||
12 3.0049755926663213e+00 -4.9113386667261005e-01 -1.6222548793223990e+00
|
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13 4.0509873346708982e+00 -8.9189599256758900e-01 -1.6399664169684836e+00
|
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14 2.6067290768076905e+00 -4.1787776166657575e-01 -2.6628987151232200e+00
|
||||
15 2.9696220092443193e+00 5.5371700758037623e-01 -1.2345762790291681e+00
|
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16 2.6502758794398509e+00 -2.3947260224551123e+00 3.7979604817656068e-02
|
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17 2.2329379457566403e+00 -2.1019011639091216e+00 1.1489747581405534e+00
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18 2.1370039459092824e+00 3.0160650231380983e+00 -3.5182461434707273e+00
|
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19 1.5358245580755947e+00 2.6253262982024990e+00 -4.2345405067543185e+00
|
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20 2.7723206208610200e+00 3.6917660744997280e+00 -3.9324445897897893e+00
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21 4.9046698830002544e+00 -4.0744208992376789e+00 -3.6231785861154941e+00
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22 4.3619404928241057e+00 -4.2118418466324723e+00 -4.4549778550789503e+00
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23 5.7375471428283742e+00 -3.5861419285984151e+00 -3.8743083628403299e+00
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24 2.0685472614153846e+00 3.1534292413678289e+00 3.1539268144873454e+00
|
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25 1.3099248377134609e+00 3.2652552015323466e+00 2.5158443987470833e+00
|
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26 2.5769610944059931e+00 4.0046351067750248e+00 3.2209102828198946e+00
|
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27 -1.9616446495134594e+00 -4.3541288139763008e+00 2.1089564303871438e+00
|
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28 -2.7409194780982360e+00 -4.0232390590132754e+00 1.5874446954442702e+00
|
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29 -1.3169303967683006e+00 -3.6019395338314788e+00 2.2736834157327834e+00
|
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1 -2.7585387888961094e-01 2.4721267521215400e+00 -1.7590741141127092e-01
|
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2 3.0525219871442821e-01 2.9567528136543166e+00 -8.4936576400499564e-01
|
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3 -6.9505003051274084e-01 1.2527081545843235e+00 -6.1997181046590555e-01
|
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4 -1.5812017862013115e+00 1.4837803436771106e+00 -1.2534501022275661e+00
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5 -9.0698616844203639e-01 9.2696438488047972e-01 3.9881670648171919e-01
|
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6 2.9475212358120745e-01 2.3090672510785040e-01 -1.2850129870943177e+00
|
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7 3.3910265412446544e-01 -9.8304106701973277e-03 -2.4646152989584218e+00
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8 1.1651505006080138e+00 -4.8743821010836774e-01 -6.7114884752056880e-01
|
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9 1.3774263981495214e+00 -2.5621838792934681e-01 2.7183404531133243e-01
|
||||
10 2.0205575722763047e+00 -1.4247755749369653e+00 -9.7170370274499052e-01
|
||||
11 1.7878178367386370e+00 -1.9913978116245530e+00 -1.8882122011457769e+00
|
||||
12 3.0049755926599229e+00 -4.9113386667079234e-01 -1.6222548793189471e+00
|
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13 4.0509873346680791e+00 -8.9189599257012142e-01 -1.6399664169648953e+00
|
||||
14 2.6067290768043585e+00 -4.1787776166187168e-01 -2.6628987151285268e+00
|
||||
15 2.9696220092334427e+00 5.5371700757333409e-01 -1.2345762790334132e+00
|
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16 2.6502758794612897e+00 -2.3947260224705786e+00 3.7979604821326375e-02
|
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17 2.2329379457604053e+00 -2.1019011639035141e+00 1.1489747581388727e+00
|
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18 2.1370039459139947e+00 3.0160650231498529e+00 -3.5182461434759711e+00
|
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19 1.5358245580740988e+00 2.6253262981895489e+00 -4.2345405067314807e+00
|
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20 2.7723206208483027e+00 3.6917660744968059e+00 -3.9324445897817473e+00
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21 4.9046698830057167e+00 -4.0744208992447994e+00 -3.6231785861195416e+00
|
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22 4.3619404928367853e+00 -4.2118418466160410e+00 -4.4549778550595089e+00
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23 5.7375471428121818e+00 -3.5861419286076592e+00 -3.8743083628528932e+00
|
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24 2.0685472614104365e+00 3.1534292413650009e+00 3.1539268144793393e+00
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25 1.3099248377276864e+00 3.2652552015477272e+00 2.5158443987438570e+00
|
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26 2.5769610943812031e+00 4.0046351067593671e+00 3.2209102828042142e+00
|
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27 -1.9616446495185502e+00 -4.3541288139788215e+00 2.1089564303888149e+00
|
||||
28 -2.7409194780935175e+00 -4.0232390590115861e+00 1.5874446954437438e+00
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29 -1.3169303967792170e+00 -3.6019395338379874e+00 2.2736834157375232e+00
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run_vel: ! |2
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1 3.2647934948866076e-03 -1.0659515509476238e-03 -3.5596416446573905e-03
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2 6.5461183155830381e-04 5.3408204488966540e-04 3.7281153774905355e-03
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3 5.5824606761867193e-04 6.8767077705354836e-03 2.6081254050903430e-03
|
||||
4 -3.0104306057251447e-03 -6.3737880755571769e-03 -5.7689309472176372e-04
|
||||
5 -1.0695603162793162e-02 -9.3124438941875540e-03 -3.5561825582117188e-03
|
||||
6 9.7217275192988553e-04 2.4037242875343890e-03 -1.4804194461220559e-03
|
||||
7 -9.8813125701116859e-04 7.1676860005907047e-05 -4.9726864557309155e-04
|
||||
8 5.7695861497255034e-04 -2.8105851335220216e-03 5.2330664783477206e-03
|
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9 -1.4995649604676725e-03 3.1649947790849786e-06 2.0412648677152027e-03
|
||||
10 1.5839012837707183e-03 3.0321007338515206e-03 -4.0872484640111810e-03
|
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11 -4.7758918532801661e-03 -2.6593274143911529e-03 -1.1550198582046794e-03
|
||||
12 9.0128567357444941e-04 -1.2761751259519132e-03 -2.0871137241467146e-03
|
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13 2.1567295863873757e-03 5.8607859346030888e-03 -7.1626599947016516e-04
|
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14 3.5355218381749398e-03 -5.7850299516532654e-03 -3.4518030258956825e-03
|
||||
15 -1.7110094580322357e-03 -6.3503642729395094e-03 5.8528583997245216e-03
|
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16 -1.3548756014536032e-03 1.4721717701533812e-03 3.4684968840172237e-03
|
||||
17 1.2456371869895037e-03 7.2712506650923897e-05 -1.0263875344785674e-03
|
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18 -7.6671852987712384e-04 -6.2725590016584210e-04 -1.7887461816215476e-03
|
||||
19 1.5144560879023672e-03 -2.7339688331763957e-03 8.2529894052008734e-03
|
||||
20 3.1192665056846299e-03 3.0118796973856356e-03 3.9267694079263725e-03
|
||||
21 -8.3441863827979530e-04 5.2127470504020510e-04 -1.3858761585700918e-03
|
||||
22 -3.4781949993989733e-03 -3.5196597997799173e-03 6.4236038889072984e-03
|
||||
23 -1.5073299456798317e-04 -5.2285186251896619e-03 4.8604614163606516e-03
|
||||
24 -6.9684359242923826e-05 1.0646658518855307e-03 -9.5542384314521462e-04
|
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25 5.4585615099357531e-03 -5.7013984855116048e-03 3.7920245454784174e-03
|
||||
26 -1.8076492725572549e-03 -4.1945707008573139e-03 4.0407648570027765e-03
|
||||
27 -3.5547747026063855e-05 1.1321728960280930e-03 -6.3187029759559127e-04
|
||||
28 -4.2637774879872790e-05 -1.6726973615869458e-03 2.4434056859341064e-03
|
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29 -3.5302833519675466e-03 -2.4353648747156820e-03 2.8116576375086435e-03
|
||||
1 3.2647935124667936e-03 -1.0659515489312139e-03 -3.5596416486613929e-03
|
||||
2 6.5461183465012835e-04 5.3408205841258571e-04 3.7281154034874103e-03
|
||||
3 5.5824606761507552e-04 6.8767077706642435e-03 2.6081254052121917e-03
|
||||
4 -3.0104306005822425e-03 -6.3737880810360564e-03 -5.7689309797451965e-04
|
||||
5 -1.0695603155800239e-02 -9.3124438961231064e-03 -3.5561825545196921e-03
|
||||
6 9.7217274985945577e-04 2.4037242590657379e-03 -1.4804194315667365e-03
|
||||
7 -9.8813126523649873e-04 7.1676876672780590e-05 -4.9726865585579289e-04
|
||||
8 5.7695860559790779e-04 -2.8105851245729630e-03 5.2330664784821217e-03
|
||||
9 -1.4995649695152796e-03 3.1650143706670245e-06 2.0412648810688152e-03
|
||||
10 1.5839012819508934e-03 3.0321007350217052e-03 -4.0872484625248361e-03
|
||||
11 -4.7758918479563865e-03 -2.6593274235436476e-03 -1.1550198457294029e-03
|
||||
12 9.0128566535403558e-04 -1.2761751223211923e-03 -2.0871137222147900e-03
|
||||
13 2.1567295771549679e-03 5.8607859335663738e-03 -7.1626599463891507e-04
|
||||
14 3.5355218363283050e-03 -5.7850299483979293e-03 -3.4518030335470309e-03
|
||||
15 -1.7110094741235381e-03 -6.3503642800959870e-03 5.8528583948904023e-03
|
||||
16 -1.3548755793494859e-03 1.4721717518330788e-03 3.4684968912825111e-03
|
||||
17 1.2456371931737272e-03 7.2712511649538497e-05 -1.0263875371674771e-03
|
||||
18 -7.6671852455737128e-04 -6.2725588867182294e-04 -1.7887461864292890e-03
|
||||
19 1.5144560910368080e-03 -2.7339688371339726e-03 8.2529894180158308e-03
|
||||
20 3.1192664948466180e-03 3.0118796984262104e-03 3.9267694167897634e-03
|
||||
21 -8.3441863158715548e-04 5.2127469673424577e-04 -1.3858761637135504e-03
|
||||
22 -3.4781949858273698e-03 -3.5196597781276839e-03 6.4236039134699264e-03
|
||||
23 -1.5073301448263323e-04 -5.2285186349075542e-03 4.8604614021896487e-03
|
||||
24 -6.9684365007299402e-05 1.0646658484733612e-03 -9.5542385249152144e-04
|
||||
25 5.4585615193737409e-03 -5.7013984712522923e-03 3.7920245360140970e-03
|
||||
26 -1.8076492944270161e-03 -4.1945707151184635e-03 4.0407648425593847e-03
|
||||
27 -3.5547752432231427e-05 1.1321728931974054e-03 -6.3187029571908906e-04
|
||||
28 -4.2637766127196811e-05 -1.6726973592859258e-03 2.4434056880782160e-03
|
||||
29 -3.5302833724010422e-03 -2.4353648848150235e-03 2.8116576414406037e-03
|
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...
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@ -1,6 +1,6 @@
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---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:27 2022
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lammps_version: 12 Jun 2025
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date_generated: Fri Jun 27 21:28:40 2025
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epsilon: 7.5e-14
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skip_tests: gpu
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prerequisites: ! |
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@ -35,71 +35,71 @@ extract: ! |
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cut_coul 0
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natoms: 29
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init_vdwl: 225.0132577499623
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init_coul: 225.82198492718214
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init_coul: 225.82198412904248
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init_stress: ! |2-
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4.6612535625392223e+02 4.5192055444711946e+02 7.9054321026840489e+02 -1.0129681203253186e+02 3.7655451167028815e+01 1.0478181459526597e+02
|
||||
4.6612535589589368e+02 4.5192055280249343e+02 7.9054321019687131e+02 -1.0129681010769214e+02 3.7655449884836372e+01 1.0478181525096844e+02
|
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init_forces: ! |2
|
||||
1 -4.2744171995291200e+00 6.5642049804715057e+01 8.4068013672777155e+01
|
||||
2 4.0209527054590872e+01 3.0391860097447168e+01 -4.8931506055848843e+01
|
||||
3 -3.3540726546558716e+01 -9.0449991459008160e+01 -3.5301559106720546e+01
|
||||
4 -5.4885786039716677e+00 1.4626415089572660e+00 -4.0890600022047829e+00
|
||||
5 -2.2350692696076688e+00 -2.1239945832175642e+00 7.8825542300878579e+00
|
||||
6 -1.3482330357706749e+02 1.4551263564508565e+02 1.3402990144793662e+02
|
||||
7 3.2821833942167022e+00 -4.2934248972448188e+01 -2.4388196078229467e+02
|
||||
8 7.8570433339101591e+00 -8.2133390712202736e+00 6.5769497957263397e+01
|
||||
9 1.9839979052896229e+01 1.3822694649422328e+01 8.2044395343559273e+01
|
||||
10 9.3004048017983607e+01 -1.1568985543733307e+02 -3.3734440281173242e+01
|
||||
11 -2.4562224334558551e+00 -2.9027342373792737e+00 -6.9791136678084067e+00
|
||||
12 1.4141624566026227e+01 5.2480390959728984e+00 -3.4118155597270396e+00
|
||||
13 5.5944703623716618e+00 -2.2564548462311267e+00 -2.8118816287021392e-01
|
||||
14 -3.3931147380056803e+00 8.3034742626630687e-01 -6.1327534306612552e+00
|
||||
15 2.1513224229068897e-01 5.7084758703545893e+00 1.0852112214827847e+00
|
||||
16 7.5247047780629714e+01 -5.8376867982950195e+01 -1.7489363873408669e+02
|
||||
17 -7.2022975653132946e+01 5.4112669923453062e+01 1.8109984221090852e+02
|
||||
18 3.5544765059221800e-01 4.7678957109253099e+00 -7.8535241427322164e+00
|
||||
19 1.9896136259819237e+00 -7.2222882870608585e-01 5.5228269214075212e+00
|
||||
20 -2.9131654353716931e+00 -3.9874541061789577e+00 4.1258302234457789e+00
|
||||
21 -1.6536116783325870e+01 -1.7262823342184745e+01 5.2560386651291260e+01
|
||||
22 -2.7766851624962559e+01 -7.7369191155269332e+00 -4.0489986551383495e+01
|
||||
23 4.3884346040036966e+01 2.5418133861326432e+01 -1.1563360040889810e+01
|
||||
24 9.7879302105559187e+00 -4.7514662492120735e+01 2.6203574236090979e+01
|
||||
25 -3.8118683101718617e+01 3.6915827459256549e+00 -3.1203297458536532e+01
|
||||
26 2.7765734167841497e+01 4.3564040916174591e+01 4.3785230272041078e+00
|
||||
27 9.7332884809348705e+00 -5.1358738629501516e+01 1.9618779693342940e+01
|
||||
28 -4.2804259382932656e+01 1.6023914430085185e+01 -2.8346203528536542e+01
|
||||
29 3.3466068368781215e+01 3.5333331417895330e+01 8.7040706686759854e+00
|
||||
run_vdwl: 224.23830516072474
|
||||
run_coul: 225.80150916971948
|
||||
1 -4.2744169421017855e+00 6.5642049696779750e+01 8.4068013953381524e+01
|
||||
2 4.0209527157702411e+01 3.0391860049043157e+01 -4.8931506102328449e+01
|
||||
3 -3.3540726529350067e+01 -9.0449991456316567e+01 -3.5301559098712140e+01
|
||||
4 -5.4885785686354929e+00 1.4626415175898062e+00 -4.0890600112866009e+00
|
||||
5 -2.2350692082885057e+00 -2.1239945718657283e+00 7.8825541870701876e+00
|
||||
6 -1.3482330366065565e+02 1.4551263530023908e+02 1.3402990148938673e+02
|
||||
7 3.2821836507425557e+00 -4.2934248643487983e+01 -2.4388196115739458e+02
|
||||
8 7.8570435239990397e+00 -8.2133395910890439e+00 6.5769498521101582e+01
|
||||
9 1.9839979001159360e+01 1.3822694557380983e+01 8.2044395335991609e+01
|
||||
10 9.3004048039441329e+01 -1.1568985546398308e+02 -3.3734440334456970e+01
|
||||
11 -2.4562224316922676e+00 -2.9027343003552613e+00 -6.9791136163328842e+00
|
||||
12 1.4141624693554890e+01 5.2480390230352238e+00 -3.4118155776902195e+00
|
||||
13 5.5944704307984674e+00 -2.2564548720770925e+00 -2.8118818255436340e-01
|
||||
14 -3.3931149009873072e+00 8.3034748118085555e-01 -6.1327533882025955e+00
|
||||
15 2.1513221316884026e-01 5.7084759097525017e+00 1.0852111716910198e+00
|
||||
16 7.5247047413495977e+01 -5.8376867564437788e+01 -1.7489363875020996e+02
|
||||
17 -7.2022975584687813e+01 5.4112670519874221e+01 1.8109984176290266e+02
|
||||
18 3.5544743202724804e-01 4.7678959173188797e+00 -7.8535240696853306e+00
|
||||
19 1.9896134884953183e+00 -7.2222912779565773e-01 5.5228269803983281e+00
|
||||
20 -2.9131652411641964e+00 -3.9874540272252705e+00 4.1258301039326923e+00
|
||||
21 -1.6536116773226109e+01 -1.7262823312869344e+01 5.2560386642689579e+01
|
||||
22 -2.7766851449433737e+01 -7.7369190830164927e+00 -4.0489986470726272e+01
|
||||
23 4.3884345900294917e+01 2.5418133807358959e+01 -1.1563360118876751e+01
|
||||
24 9.7879300847071402e+00 -4.7514662557712398e+01 2.6203574057575832e+01
|
||||
25 -3.8118683064393487e+01 3.6915828190110354e+00 -3.1203297283451569e+01
|
||||
26 2.7765734164372990e+01 4.3564040921086310e+01 4.3785230143739842e+00
|
||||
27 9.7332883035479476e+00 -5.1358738701724803e+01 1.9618779725933507e+01
|
||||
28 -4.2804259417486882e+01 1.6023914407092359e+01 -2.8346203542265243e+01
|
||||
29 3.3466068274594882e+01 3.5333331347213388e+01 8.7040707577446028e+00
|
||||
run_vdwl: 224.23830516063074
|
||||
run_coul: 225.80150761454001
|
||||
run_stress: ! |2-
|
||||
4.6605259652006634e+02 4.5140744303353154e+02 7.8583120168007440e+02 -1.0069613692077770e+02 3.7937821563053788e+01 1.0482860743226058e+02
|
||||
4.6605259494079098e+02 4.5140744474471484e+02 7.8583119835685920e+02 -1.0069613627540899e+02 3.7937821473223508e+01 1.0482860662136602e+02
|
||||
run_forces: ! |2
|
||||
1 -4.0613632117733367e+00 6.5516173298245917e+01 8.3581338666819846e+01
|
||||
2 3.9976030749835736e+01 3.0258154189898068e+01 -4.8512328760142331e+01
|
||||
3 -3.3591646753051712e+01 -9.0157756931374010e+01 -3.5206992395535522e+01
|
||||
4 -5.4593245956120207e+00 1.4510014059218270e+00 -4.0785940852684099e+00
|
||||
5 -2.2281672944313740e+00 -2.1153765972694818e+00 7.8585447910592974e+00
|
||||
6 -1.3400719237373733e+02 1.4464620204728669e+02 1.3208522263787717e+02
|
||||
7 3.2934765488285516e+00 -4.2631188605183709e+01 -2.4121631274255139e+02
|
||||
8 7.2264027739625920e+00 -7.5980115874199408e+00 6.5580432013308979e+01
|
||||
9 1.9742693007325705e+01 1.3614192059187204e+01 8.1519650892370208e+01
|
||||
10 9.2962708124323655e+01 -1.1563036131327461e+02 -3.3820313540957201e+01
|
||||
11 -2.4400422210407657e+00 -2.8543145401133581e+00 -6.9013843344390855e+00
|
||||
12 1.4132703342350098e+01 5.2236952835251422e+00 -3.4842613856968612e+00
|
||||
13 5.5693220477662129e+00 -2.2363821964385515e+00 -2.7971437145876077e-01
|
||||
14 -3.3705761274113146e+00 8.1808991221781091e-01 -6.0675086412045340e+00
|
||||
15 2.0412091534975091e-01 5.7164534404188254e+00 1.0979637522734575e+00
|
||||
16 7.4892854863191417e+01 -5.8221978315398225e+01 -1.7407552096233391e+02
|
||||
17 -7.1685129920680652e+01 5.3983976310233267e+01 1.8025812114252651e+02
|
||||
18 3.0344554349714725e-01 4.7181904879117376e+00 -7.8130896885312948e+00
|
||||
19 2.0273402083263439e+00 -6.9322318455971965e-01 5.5378129351929948e+00
|
||||
20 -2.8992176376048877e+00 -3.9663276457479228e+00 4.0721624440802424e+00
|
||||
21 -1.6633737713961295e+01 -1.7203208165445368e+01 5.2562385095055433e+01
|
||||
22 -2.7844847557443828e+01 -7.7953407984053289e+00 -4.0489034913365863e+01
|
||||
23 4.4059864874789000e+01 2.5416354812928713e+01 -1.1566170698695506e+01
|
||||
24 1.0131372131491679e+01 -4.7953630260857068e+01 2.6596969158757638e+01
|
||||
25 -3.8708304981504511e+01 3.7071296641791713e+00 -3.1709087966863780e+01
|
||||
26 2.8012734697616040e+01 4.3989325330606924e+01 4.4933443626092116e+00
|
||||
27 9.8571567278348269e+00 -5.1411324950212602e+01 1.9573060253383161e+01
|
||||
28 -4.2912541162578357e+01 1.6049871039177582e+01 -2.8368172517392424e+01
|
||||
29 3.3449864994342612e+01 3.5359615809960985e+01 8.7714788591227322e+00
|
||||
1 -4.0613629683065477e+00 6.5516173712771305e+01 8.3581338894284130e+01
|
||||
2 3.9976030994685445e+01 3.0258154221983592e+01 -4.8512328684803236e+01
|
||||
3 -3.3591646756909611e+01 -9.0157756935961373e+01 -3.5206992406018450e+01
|
||||
4 -5.4593245395567394e+00 1.4510013764547549e+00 -4.0785941171053084e+00
|
||||
5 -2.2281671955081657e+00 -2.1153765927160104e+00 7.8585447784796543e+00
|
||||
6 -1.3400719244371723e+02 1.4464620171768578e+02 1.3208522246505731e+02
|
||||
7 3.2934766130854585e+00 -4.2631188845972197e+01 -2.4121631270303286e+02
|
||||
8 7.2264029627085291e+00 -7.5980116466769525e+00 6.5580431802984236e+01
|
||||
9 1.9742693057031648e+01 1.3614191886913471e+01 8.1519651072262619e+01
|
||||
10 9.2962708183474973e+01 -1.1563036133371700e+02 -3.3820313607836219e+01
|
||||
11 -2.4400422683202576e+00 -2.8543145223000281e+00 -6.9013842235357581e+00
|
||||
12 1.4132702901017618e+01 5.2236952817819748e+00 -3.4842612323230622e+00
|
||||
13 5.5693219958722331e+00 -2.2363821814479237e+00 -2.7971437779800312e-01
|
||||
14 -3.3705761902730580e+00 8.1809000203701432e-01 -6.0675086848607220e+00
|
||||
15 2.0412106999694823e-01 5.7164535631653335e+00 1.0979636705672327e+00
|
||||
16 7.4892855376121432e+01 -5.8221978787582451e+01 -1.7407552101084954e+02
|
||||
17 -7.1685130373816989e+01 5.3983976681093772e+01 1.8025812093942568e+02
|
||||
18 3.0344529733273140e-01 4.7181906530614857e+00 -7.8130892626918103e+00
|
||||
19 2.0273401250907983e+00 -6.9322320950450145e-01 5.5378130771473248e+00
|
||||
20 -2.8992175029964411e+00 -3.9663275182253694e+00 4.0721622171873921e+00
|
||||
21 -1.6633737779032995e+01 -1.7203208058796047e+01 5.2562385278683742e+01
|
||||
22 -2.7844847666680334e+01 -7.7953407992893791e+00 -4.0489034886198347e+01
|
||||
23 4.4059864996976074e+01 2.5416354812211306e+01 -1.1566170719344344e+01
|
||||
24 1.0131372015831985e+01 -4.7953630393018393e+01 2.6596968914720666e+01
|
||||
25 -3.8708305059349904e+01 3.7071297704657802e+00 -3.1709088177031401e+01
|
||||
26 2.8012734651500168e+01 4.3989325288076174e+01 4.4933443219420974e+00
|
||||
27 9.8571567265217581e+00 -5.1411324967760422e+01 1.9573060271232663e+01
|
||||
28 -4.2912541104521623e+01 1.6049871062149535e+01 -2.8368172471829226e+01
|
||||
29 3.3449864881742052e+01 3.5359615763116686e+01 8.7714788612835548e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:28 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:41 2025
|
||||
epsilon: 5e-12
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -36,71 +36,71 @@ extract: ! |
|
||||
c 2
|
||||
natoms: 29
|
||||
init_vdwl: 143.74953880817225
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |2-
|
||||
2.6268454452041823e+02 2.4453034872573909e+02 4.2238507009368755e+02 -4.9838199048167084e+01 2.3794897203338820e+01 5.6299165106627711e+01
|
||||
2.6268454416238973e+02 2.4453034708111301e+02 4.2238507002215317e+02 -4.9838197123327333e+01 2.3794895921146306e+01 5.6299165762330141e+01
|
||||
init_forces: ! |2
|
||||
1 -1.4474052262781707e+00 3.7999183443091532e+01 4.9063400900882343e+01
|
||||
2 2.3385017679384788e+01 1.6548231181838087e+01 -2.9130920371446880e+01
|
||||
3 -1.9509489622699441e+01 -5.0839327684667758e+01 -2.0151992724895461e+01
|
||||
4 -4.2902698483379460e+00 1.1246088352668280e+00 -3.2386592277553286e+00
|
||||
5 -1.8673394012235236e+00 -1.5566611682779825e+00 6.0081949551890688e+00
|
||||
6 -6.9623879488142080e+01 7.3169302117784667e+01 6.3504459997218845e+01
|
||||
7 2.4975254770251493e-02 -2.0564774398673958e+01 -1.2606741860880437e+02
|
||||
8 1.1999196836818236e+00 -1.8702544022831433e+00 3.7422575629902390e+01
|
||||
9 1.2011009193361724e+01 5.3887615764585695e+00 4.7397748747863012e+01
|
||||
10 4.8240765387917108e+01 -6.2509801297517150e+01 -1.8154762700810966e+01
|
||||
11 -2.0864928546115524e+00 -1.9911621101418937e+00 -5.4829375327018175e+00
|
||||
12 1.1614107202531073e+01 3.5496528089903685e+00 -2.2649469941153249e+00
|
||||
13 4.3603056094609522e+00 -1.7673747099280761e+00 -2.5815688976933515e-01
|
||||
14 -2.8755552638855830e+00 7.2403078057363779e-01 -4.7878684746999269e+00
|
||||
15 2.4918578323277843e-01 4.4128456455920206e+00 6.2377935901570924e-01
|
||||
16 4.0306844793931070e+01 -3.2805118988332588e+01 -8.8341495759274920e+01
|
||||
17 -3.8536199497921800e+01 3.0773683577489109e+01 9.2201615551609976e+01
|
||||
18 3.5425828778819468e-01 4.7680468521907855e+00 -7.8548107007799359e+00
|
||||
19 1.9901652318477703e+00 -7.2127600740685582e-01 5.5218638727262812e+00
|
||||
20 -2.9133494734029162e+00 -3.9874392912479504e+00 4.1253629519529644e+00
|
||||
21 -8.8844119985511476e+00 -8.3728460838277563e+00 2.7527584795154674e+01
|
||||
22 -1.5742527077437737e+01 -4.8230872748225346e+00 -2.1626094249722723e+01
|
||||
23 2.4211619221384300e+01 1.3610518265001451e+01 -5.3978657157412622e+00
|
||||
24 5.3555809158557306e+00 -2.4300719122669800e+01 1.3582566159146289e+01
|
||||
25 -2.1457592644703400e+01 1.0103847363570693e+00 -1.7195993292822706e+01
|
||||
26 1.5538194941604695e+01 2.3034566428224533e+01 2.9963416382248851e+00
|
||||
27 4.6275295196719846e+00 -2.6304781961228922e+01 9.9375751500151814e+00
|
||||
28 -2.3342788353122209e+01 7.6604232094857601e+00 -1.5178333088875645e+01
|
||||
29 1.9107822043893268e+01 1.8640385042681956e+01 5.2191866233149646e+00
|
||||
run_vdwl: 143.56862515052202
|
||||
run_coul: 225.78880899882137
|
||||
1 -1.4474049688508324e+00 3.7999183335156204e+01 4.9063401181486668e+01
|
||||
2 2.3385017782496330e+01 1.6548231133434076e+01 -2.9130920417926493e+01
|
||||
3 -1.9509489605490792e+01 -5.0839327681976165e+01 -2.0151992716887069e+01
|
||||
4 -4.2902698130017711e+00 1.1246088438993680e+00 -3.2386592368371443e+00
|
||||
5 -1.8673393399043612e+00 -1.5566611569261457e+00 6.0081949121713958e+00
|
||||
6 -6.9623879571730271e+01 7.3169301772938141e+01 6.3504460038668974e+01
|
||||
7 2.4975511296105452e-02 -2.0564774069713728e+01 -1.2606741898390425e+02
|
||||
8 1.1999198737706926e+00 -1.8702549221519136e+00 3.7422576193740611e+01
|
||||
9 1.2011009141624854e+01 5.3887614844172216e+00 4.7397748740295370e+01
|
||||
10 4.8240765409374816e+01 -6.2509801324167185e+01 -1.8154762754094715e+01
|
||||
11 -2.0864928528479645e+00 -1.9911621731178812e+00 -5.4829374812262941e+00
|
||||
12 1.1614107330059737e+01 3.5496527360526957e+00 -2.2649470120785034e+00
|
||||
13 4.3603056778877534e+00 -1.7673747357740421e+00 -2.5815690945348457e-01
|
||||
14 -2.8755554268672099e+00 7.2403083548818581e-01 -4.7878684322412672e+00
|
||||
15 2.4918575411092952e-01 4.4128456849899322e+00 6.2377930922394453e-01
|
||||
16 4.0306844426797305e+01 -3.2805118569820195e+01 -8.8341495775398229e+01
|
||||
17 -3.8536199429476675e+01 3.0773684173910272e+01 9.2201615103604055e+01
|
||||
18 3.5425806922322473e-01 4.7680470585843500e+00 -7.8548106277330554e+00
|
||||
19 1.9901650943611642e+00 -7.2127630649642860e-01 5.5218639317170872e+00
|
||||
20 -2.9133492791954216e+00 -3.9874392122942615e+00 4.1253628324398770e+00
|
||||
21 -8.8844119884513937e+00 -8.3728460545123564e+00 2.7527584786553000e+01
|
||||
22 -1.5742526901908906e+01 -4.8230872423120914e+00 -2.1626094169065500e+01
|
||||
23 2.4211619081642279e+01 1.3610518211033984e+01 -5.3978657937282009e+00
|
||||
24 5.3555807900069565e+00 -2.4300719188261468e+01 1.3582565980631140e+01
|
||||
25 -2.1457592607378274e+01 1.0103848094424497e+00 -1.7195993117737746e+01
|
||||
26 1.5538194938136183e+01 2.3034566433136256e+01 2.9963416253947615e+00
|
||||
27 4.6275293422850687e+00 -2.6304782033452213e+01 9.9375751826057481e+00
|
||||
28 -2.3342788387676435e+01 7.6604231864929355e+00 -1.5178333102604345e+01
|
||||
29 1.9107821949706931e+01 1.8640384972000007e+01 5.2191867123835820e+00
|
||||
run_vdwl: 143.56862515055107
|
||||
run_coul: 225.78880716638696
|
||||
run_stress: ! |2-
|
||||
2.6294594847725642e+02 2.4453683914902376e+02 4.2104383378157951e+02 -4.9562445401925707e+01 2.3914879352797943e+01 5.6454589328617381e+01
|
||||
2.6294594550315611e+02 2.4453683883126493e+02 4.2104383276965211e+02 -4.9562444771410647e+01 2.3914879446773853e+01 5.6454587233140863e+01
|
||||
run_forces: ! |2
|
||||
1 -1.3621151007759384e+00 3.7949611681165642e+01 4.8882910701267754e+01
|
||||
2 2.3313153075555253e+01 1.6527266162744677e+01 -2.8962793540179902e+01
|
||||
3 -1.9562188637517966e+01 -5.0757827783982343e+01 -2.0130265405492420e+01
|
||||
4 -4.2682568034340393e+00 1.1154389084555678e+00 -3.2314366998201445e+00
|
||||
5 -1.8625493970002989e+00 -1.5514316497597296e+00 5.9921923115893669e+00
|
||||
6 -6.9326247061858254e+01 7.2909927111590818e+01 6.2944602193560634e+01
|
||||
7 3.4832663581628100e-02 -2.0499393301450638e+01 -1.2522826643820707e+02
|
||||
8 9.0670403346768502e-01 -1.5919138753711515e+00 3.7346445794995468e+01
|
||||
9 1.1981952988875207e+01 5.2954780010491298e+00 4.7222273270737610e+01
|
||||
10 4.8287238827624648e+01 -6.2564954274070864e+01 -1.8223696863479493e+01
|
||||
11 -2.0738818091213398e+00 -1.9562274367942059e+00 -5.4253443096505780e+00
|
||||
12 1.1608251223594838e+01 3.5317859313813327e+00 -2.3163278555520344e+00
|
||||
13 4.3427809492359231e+00 -1.7528748909332694e+00 -2.5693726482457357e-01
|
||||
14 -2.8597830375190867e+00 7.1515056834637325e-01 -4.7421273851472252e+00
|
||||
15 2.4127304609604885e-01 4.4180887752398439e+00 6.3290182085992674e-01
|
||||
16 4.0230681127975522e+01 -3.2795677718536780e+01 -8.8232776722459903e+01
|
||||
17 -3.8476988589339669e+01 3.0792149589958601e+01 9.2067864482403124e+01
|
||||
18 3.0293743026365305e-01 4.7176246301139759e+00 -7.8157692762739392e+00
|
||||
19 2.0278927660766186e+00 -6.9161128852287146e-01 5.5372099589687478e+00
|
||||
20 -2.8995643155647226e+00 -3.9662472043348713e+00 4.0719664982348496e+00
|
||||
21 -8.9496495866893770e+00 -8.3606427522374158e+00 2.7578427002265748e+01
|
||||
22 -1.5805965794056222e+01 -4.8571783278624654e+00 -2.1662156654758807e+01
|
||||
23 2.4340461414385292e+01 1.3631564888989741e+01 -5.4128676690577224e+00
|
||||
24 5.5322204891796574e+00 -2.4563086688211044e+01 1.3798829395773595e+01
|
||||
25 -2.1784357359702700e+01 1.0178260747662937e+00 -1.7475081320671158e+01
|
||||
26 1.5689519749259118e+01 2.3291491650045245e+01 3.0620313921466829e+00
|
||||
27 4.7041574213610797e+00 -2.6382316193081344e+01 9.9352115707765005e+00
|
||||
28 -2.3442595887193505e+01 7.6899937910318199e+00 -1.5219902699160384e+01
|
||||
29 1.9130086173240947e+01 1.8687985620269931e+01 5.2628837111553093e+00
|
||||
1 -1.3621147691400739e+00 3.7949611881157374e+01 4.8882910763414223e+01
|
||||
2 2.3313153186799504e+01 1.6527266304481849e+01 -2.8962793247181128e+01
|
||||
3 -1.9562188633295612e+01 -5.0757827794701825e+01 -2.0130265424397994e+01
|
||||
4 -4.2682567495999750e+00 1.1154388598639600e+00 -3.2314367460599907e+00
|
||||
5 -1.8625493074270147e+00 -1.5514316998969651e+00 5.9921922954654097e+00
|
||||
6 -6.9326246808995748e+01 7.2909926751158395e+01 6.2944602167023312e+01
|
||||
7 3.4832495160193239e-02 -2.0499393044038946e+01 -1.2522826684835310e+02
|
||||
8 9.0670423909261699e-01 -1.5919139504087685e+00 3.7346446047269460e+01
|
||||
9 1.1981953406194345e+01 5.2954775344947267e+00 4.7222273468020333e+01
|
||||
10 4.8287238850965636e+01 -6.2564954284913213e+01 -1.8223696836723505e+01
|
||||
11 -2.0738818042412142e+00 -1.9562275203816466e+00 -5.4253443228207621e+00
|
||||
12 1.1608250693808319e+01 3.5317859324160881e+00 -2.3163276671925579e+00
|
||||
13 4.3427809763044314e+00 -1.7528748599991084e+00 -2.5693734988865941e-01
|
||||
14 -2.8597830838184444e+00 7.1515066700449237e-01 -4.7421274742883259e+00
|
||||
15 2.4127291290334249e-01 4.4180888299371706e+00 6.3290179750745179e-01
|
||||
16 4.0230681124645201e+01 -3.2795677638966765e+01 -8.8232776561243540e+01
|
||||
17 -3.8476988986988466e+01 3.0792149821831924e+01 9.2067864568151208e+01
|
||||
18 3.0293727297019624e-01 4.7176246578143282e+00 -7.8157690520966758e+00
|
||||
19 2.0278927627731407e+00 -6.9161117984966825e-01 5.5372099097657355e+00
|
||||
20 -2.8995642590322213e+00 -3.9662471509293078e+00 4.0719663547299270e+00
|
||||
21 -8.9496495369223386e+00 -8.3606427328045037e+00 2.7578426982394380e+01
|
||||
22 -1.5805965918320364e+01 -4.8571782764932605e+00 -2.1662156565763276e+01
|
||||
23 2.4340461521977261e+01 1.3631564885169212e+01 -5.4128677011579365e+00
|
||||
24 5.5322203452532737e+00 -2.4563086807269116e+01 1.3798829075004283e+01
|
||||
25 -2.1784357450223933e+01 1.0178259498844786e+00 -1.7475081633060967e+01
|
||||
26 1.5689519747144436e+01 2.3291491650675777e+01 3.0620314001644884e+00
|
||||
27 4.7041575093771257e+00 -2.6382316170646682e+01 9.9352115640219214e+00
|
||||
28 -2.3442595669637107e+01 7.6899938577859031e+00 -1.5219902622067062e+01
|
||||
29 1.9130085932273541e+01 1.8687985527624093e+01 5.2628836593632897e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:28 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:42 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -34,71 +34,71 @@ pair_coeff: ! |
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 143.74953880818336
|
||||
init_coul: 225.82198492718214
|
||||
init_coul: 225.82198412904248
|
||||
init_stress: ! |2-
|
||||
2.6268462974492968e+02 2.4453040393552541e+02 4.2238514060239214e+02 -4.9838161454365292e+01 2.3794926056854369e+01 5.6299162695298399e+01
|
||||
2.6268462938690101e+02 2.4453040229089939e+02 4.2238514053085805e+02 -4.9838159529525463e+01 2.3794924774661865e+01 5.6299163351000885e+01
|
||||
init_forces: ! |2
|
||||
1 -1.4474100521931734e+00 3.7999179450014772e+01 4.9063406557889500e+01
|
||||
2 2.3385022495157987e+01 1.6548235144847698e+01 -2.9130926039474712e+01
|
||||
3 -1.9509489550735033e+01 -5.0839327648435770e+01 -2.0151992745211167e+01
|
||||
4 -4.2902698972297442e+00 1.1246088489731383e+00 -3.2386592624453137e+00
|
||||
5 -1.8673394141543302e+00 -1.5566611881491335e+00 6.0081950212154283e+00
|
||||
6 -6.9623881283005630e+01 7.3169304364979581e+01 6.3504463501478554e+01
|
||||
7 2.4975435761884730e-02 -2.0564775327035175e+01 -1.2606742324039315e+02
|
||||
8 1.1999191074770632e+00 -1.8702577279588799e+00 3.7422567833947625e+01
|
||||
9 1.2011011222165862e+01 5.3887637616050990e+00 4.7397757726024381e+01
|
||||
10 4.8240765501162777e+01 -6.2509801594788435e+01 -1.8154762950889072e+01
|
||||
11 -2.0864928065846824e+00 -1.9911619911750849e+00 -5.4829373375012489e+00
|
||||
12 1.1614106788360564e+01 3.5496522897555636e+00 -2.2649464909357775e+00
|
||||
13 4.3603063344542710e+00 -1.7673749967279453e+00 -2.5815690339563580e-01
|
||||
14 -2.8755555552744765e+00 7.2403083986741390e-01 -4.7878692303651871e+00
|
||||
15 2.4918576379886440e-01 4.4128463923329182e+00 6.2377962512772278e-01
|
||||
16 4.0306846127199627e+01 -3.2805119918096594e+01 -8.8341499296477650e+01
|
||||
17 -3.8536200831190357e+01 3.0773684507253115e+01 9.2201619088812706e+01
|
||||
18 3.5425642758390541e-01 4.7680398295217046e+00 -7.8547870198537453e+00
|
||||
19 1.9901533408854648e+00 -7.2128361459991974e-01 5.5218494671751186e+00
|
||||
20 -2.9133357222363214e+00 -3.9874246613858055e+00 4.1253536765779346e+00
|
||||
21 -8.8844189331014825e+00 -8.3728544079059777e+00 2.7527608861379122e+01
|
||||
22 -1.5742538708198508e+01 -4.8230900934273357e+00 -2.1626112497090229e+01
|
||||
23 2.4211637786695405e+01 1.3610529407684473e+01 -5.3978715345982025e+00
|
||||
24 5.3555857507560400e+00 -2.4300741057279755e+01 1.3582578590277270e+01
|
||||
25 -2.1457608977791121e+01 1.0103873657475164e+00 -1.7196007023742986e+01
|
||||
26 1.5538206439792107e+01 2.3034585733444043e+01 2.9963429380141822e+00
|
||||
27 4.6275334941967543e+00 -2.6304805910222296e+01 9.9375838993500700e+00
|
||||
28 -2.3342806294704374e+01 7.6604309199589586e+00 -1.5178345228324231e+01
|
||||
29 1.9107836010950663e+01 1.8640401281202131e+01 5.2191900134286620e+00
|
||||
run_vdwl: 143.5686250950698
|
||||
run_coul: 225.7889427927568
|
||||
1 -1.4474097947658351e+00 3.7999179342079444e+01 4.9063406838493833e+01
|
||||
2 2.3385022598269529e+01 1.6548235096443687e+01 -2.9130926085954325e+01
|
||||
3 -1.9509489533526384e+01 -5.0839327645744177e+01 -2.0151992737202772e+01
|
||||
4 -4.2902698618935684e+00 1.1246088576056783e+00 -3.2386592715271294e+00
|
||||
5 -1.8673393528351674e+00 -1.5566611767972967e+00 6.0081949781977553e+00
|
||||
6 -6.9623881366593821e+01 7.3169304020133040e+01 6.3504463542928683e+01
|
||||
7 2.4975692287738688e-02 -2.0564774998074952e+01 -1.2606742361549300e+02
|
||||
8 1.1999192975659323e+00 -1.8702582478276502e+00 3.7422568397785845e+01
|
||||
9 1.2011011170428992e+01 5.3887636695637511e+00 4.7397757718456738e+01
|
||||
10 4.8240765522620485e+01 -6.2509801621438456e+01 -1.8154763004172821e+01
|
||||
11 -2.0864928048210944e+00 -1.9911620541510724e+00 -5.4829372860257264e+00
|
||||
12 1.1614106915889225e+01 3.5496522168178908e+00 -2.2649465088989564e+00
|
||||
13 4.3603064028810721e+00 -1.7673750225739109e+00 -2.5815692307978522e-01
|
||||
14 -2.8755557182561033e+00 7.2403089478196214e-01 -4.7878691879065274e+00
|
||||
15 2.4918573467701549e-01 4.4128464317308298e+00 6.2377957533595807e-01
|
||||
16 4.0306845760065862e+01 -3.2805119499584201e+01 -8.8341499312600959e+01
|
||||
17 -3.8536200762745231e+01 3.0773685103674278e+01 9.2201618640806785e+01
|
||||
18 3.5425620901893545e-01 4.7680400359152690e+00 -7.8547869468068630e+00
|
||||
19 1.9901532033988587e+00 -7.2128391368949252e-01 5.5218495261659264e+00
|
||||
20 -2.9133355280288269e+00 -3.9874245824321166e+00 4.1253535570648472e+00
|
||||
21 -8.8844189230017285e+00 -8.3728543785905778e+00 2.7527608852777448e+01
|
||||
22 -1.5742538532669677e+01 -4.8230900609168934e+00 -2.1626112416433006e+01
|
||||
23 2.4211637646953385e+01 1.3610529353717006e+01 -5.3978716125851420e+00
|
||||
24 5.3555856249072660e+00 -2.4300741122871425e+01 1.3582578411762121e+01
|
||||
25 -2.1457608940465995e+01 1.0103874388328968e+00 -1.7196006848658026e+01
|
||||
26 1.5538206436323595e+01 2.3034585738355766e+01 2.9963429251840585e+00
|
||||
27 4.6275333168098385e+00 -2.6304805982445586e+01 9.9375839319406367e+00
|
||||
28 -2.3342806329258600e+01 7.6604308969661341e+00 -1.5178345242052931e+01
|
||||
29 1.9107835916764326e+01 1.8640401210520182e+01 5.2191901024972793e+00
|
||||
run_vdwl: 143.56862509509867
|
||||
run_coul: 225.78894096032244
|
||||
run_stress: ! |2-
|
||||
2.6294603382624263e+02 2.4453689432875228e+02 4.2104390406708438e+02 -4.9562407809564661e+01 2.3914908449773719e+01 5.6454587144561422e+01
|
||||
2.6294603085214197e+02 2.4453689401099334e+02 4.2104390305515665e+02 -4.9562407179049735e+01 2.3914908543749597e+01 5.6454585049084841e+01
|
||||
run_forces: ! |2
|
||||
1 -1.3621199027493425e+00 3.7949607702924197e+01 4.8882916313404522e+01
|
||||
2 2.3313157867950807e+01 1.6527270113321286e+01 -2.8962799161736825e+01
|
||||
3 -1.9562188566504478e+01 -5.0757827749580272e+01 -2.0130265427121511e+01
|
||||
4 -4.2682568521136668e+00 1.1154389220504597e+00 -3.2314367344437489e+00
|
||||
5 -1.8625494099162438e+00 -1.5514316696579493e+00 5.9921923774469192e+00
|
||||
6 -6.9326248846010301e+01 7.2909929345114691e+01 6.2944605650407588e+01
|
||||
7 3.4832843392563942e-02 -2.0499394221925314e+01 -1.2522827101288422e+02
|
||||
8 9.0670345517928519e-01 -1.5919171711785822e+00 3.7346438046271523e+01
|
||||
9 1.1981955007348237e+01 5.2954801641556903e+00 4.7222282191608592e+01
|
||||
10 4.8287238944148442e+01 -6.2564954573007540e+01 -1.8223697111704148e+01
|
||||
11 -2.0738817614556897e+00 -1.9562273188610155e+00 -5.4253441161365323e+00
|
||||
12 1.1608250811418873e+01 3.5317854110260010e+00 -2.3163273598373202e+00
|
||||
13 4.3427816721122996e+00 -1.7528751754554350e+00 -2.5693727825179619e-01
|
||||
14 -2.8597833269081243e+00 7.1515062618017067e-01 -4.7421281353057756e+00
|
||||
15 2.4127302503213674e-01 4.4180895223899936e+00 6.3290208861055530e-01
|
||||
16 4.0230682454575309e+01 -3.2795678645593668e+01 -8.8232780243079972e+01
|
||||
17 -3.8476989915912796e+01 3.0792150517113221e+01 9.2067868003188195e+01
|
||||
18 3.0293580773856771e-01 4.7176178480952675e+00 -7.8157457052082124e+00
|
||||
19 2.0278808012092422e+00 -6.9161896428255576e-01 5.5371955023537645e+00
|
||||
20 -2.8995507282470983e+00 -3.9662327464831852e+00 4.0719573840566738e+00
|
||||
21 -8.9496565375797150e+00 -8.3606510250205250e+00 2.7578451026930235e+01
|
||||
22 -1.5805977447169866e+01 -4.8571811726218810e+00 -2.1662174875834740e+01
|
||||
23 2.4340480018363444e+01 1.3631576006586620e+01 -5.4128734726359378e+00
|
||||
24 5.5322254144434551e+00 -2.4563108694478935e+01 1.3798841905404794e+01
|
||||
25 -2.1784373830993722e+01 1.0178286910853316e+00 -1.7475095172557069e+01
|
||||
26 1.5689531295191534e+01 2.3291511039902296e+01 3.0620327342993763e+00
|
||||
27 4.7041614326790899e+00 -2.6382340132449535e+01 9.9352202778448717e+00
|
||||
28 -2.3442613842200721e+01 7.6900014985529461e+00 -1.5219914823759163e+01
|
||||
29 1.9130100116978522e+01 1.8688001852098214e+01 5.2628871286693109e+00
|
||||
1 -1.3621195711134966e+00 3.7949607902915830e+01 4.8882916375550948e+01
|
||||
2 2.3313157979195044e+01 1.6527270255058443e+01 -2.8962798868738044e+01
|
||||
3 -1.9562188562282095e+01 -5.0757827760299648e+01 -2.0130265446027053e+01
|
||||
4 -4.2682567982795945e+00 1.1154388734588452e+00 -3.2314367806835924e+00
|
||||
5 -1.8625493203429611e+00 -1.5514317197951899e+00 5.9921923613229726e+00
|
||||
6 -6.9326248593147938e+01 7.2909928984682338e+01 6.2944605623870508e+01
|
||||
7 3.4832674971130080e-02 -2.0499393964513661e+01 -1.2522827142303052e+02
|
||||
8 9.0670366080428755e-01 -1.5919172462162738e+00 3.7346438298545550e+01
|
||||
9 1.1981955424667380e+01 5.2954796976012970e+00 4.7222282388891365e+01
|
||||
10 4.8287238967489408e+01 -6.2564954583849897e+01 -1.8223697084948114e+01
|
||||
11 -2.0738817565755641e+00 -1.9562274024484549e+00 -5.4253441293067173e+00
|
||||
12 1.1608250281632374e+01 3.5317854120607657e+00 -2.3163271714778513e+00
|
||||
13 4.3427816991807946e+00 -1.7528751445212662e+00 -2.5693736331588246e-01
|
||||
14 -2.8597833732074811e+00 7.1515072483828923e-01 -4.7421282244468674e+00
|
||||
15 2.4127289183943143e-01 4.4180895770873043e+00 6.3290206525807413e-01
|
||||
16 4.0230682451244860e+01 -3.2795678566023568e+01 -8.8232780081863282e+01
|
||||
17 -3.8476990313561494e+01 3.0792150748986479e+01 9.2067868088935924e+01
|
||||
18 3.0293565044512494e-01 4.7176178757956215e+00 -7.8157454810309694e+00
|
||||
19 2.0278807979057598e+00 -6.9161885560935132e-01 5.5371954531507566e+00
|
||||
20 -2.8995506717146045e+00 -3.9662326930776293e+00 4.0719572405517628e+00
|
||||
21 -8.9496564878127707e+00 -8.3606510055876750e+00 2.7578451007058717e+01
|
||||
22 -1.5805977571433928e+01 -4.8571811212526459e+00 -2.1662174786839035e+01
|
||||
23 2.4340480125955413e+01 1.3631576002766128e+01 -5.4128735047361776e+00
|
||||
24 5.5322252705168689e+00 -2.4563108813537117e+01 1.3798841584635383e+01
|
||||
25 -2.1784373921514817e+01 1.0178285662035047e+00 -1.7475095484946770e+01
|
||||
26 1.5689531293076913e+01 2.3291511040532953e+01 3.0620327423171791e+00
|
||||
27 4.7041615206951821e+00 -2.6382340110014805e+01 9.9352202710902411e+00
|
||||
28 -2.3442613624644292e+01 7.6900015653070302e+00 -1.5219914746665786e+01
|
||||
29 1.9130099876011030e+01 1.8688001759452312e+01 5.2628870768772931e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:28 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:42 2025
|
||||
epsilon: 8e-07
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -35,71 +35,71 @@ pair_coeff: ! |
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 143.8449785552246
|
||||
init_coul: 225.82184873565126
|
||||
init_coul: 225.8218510433941
|
||||
init_stress: ! |2-
|
||||
2.6272117294289677e+02 2.4458745610808492e+02 4.2242972881836090e+02 -4.9851073067945222e+01 2.3789378346714095e+01 5.6295149595974962e+01
|
||||
2.6272117337446343e+02 2.4458745587002448e+02 4.2242972965811242e+02 -4.9851071996132930e+01 2.3789377774051879e+01 5.6295149499424952e+01
|
||||
init_forces: ! |2
|
||||
1 -1.4505642246493893e+00 3.8004146921245280e+01 4.9065029787128516e+01
|
||||
2 2.3385003688526545e+01 1.6548372269618021e+01 -2.9130976131969589e+01
|
||||
3 -1.9512020558936566e+01 -5.0838221435557891e+01 -2.0151693529215304e+01
|
||||
4 -4.2904209499810113e+00 1.1246503672179491e+00 -3.2387272430688374e+00
|
||||
5 -1.8674708210686974e+00 -1.5566480826272349e+00 6.0082555269682976e+00
|
||||
6 -6.9625355446305264e+01 7.3169400291220114e+01 6.3503696392576622e+01
|
||||
7 2.2867887782185070e-02 -2.0565222696917687e+01 -1.2607143958407579e+02
|
||||
8 1.1996675755004982e+00 -1.8715123590268352e+00 3.7423151392434960e+01
|
||||
9 1.2011044735352231e+01 5.3887302818208358e+00 4.7397825927713541e+01
|
||||
10 4.8241808483620233e+01 -6.2511418790889870e+01 -1.8155088656364601e+01
|
||||
11 -2.0864824591747761e+00 -1.9912619450444762e+00 -5.4830250613048612e+00
|
||||
12 1.1616736442515712e+01 3.5495697163864675e+00 -2.2660045359436776e+00
|
||||
13 4.3604502371008351e+00 -1.7673672044988684e+00 -2.5819531034309701e-01
|
||||
14 -2.8754771876493210e+00 7.2404569679709707e-01 -4.7880074155797994e+00
|
||||
15 2.4933073738240499e-01 4.4129065807075438e+00 6.2372655279701084e-01
|
||||
16 4.0308376129688710e+01 -3.2807274406411338e+01 -8.8340521124317476e+01
|
||||
17 -3.8534551208783562e+01 3.0771085664726073e+01 9.2205189416585171e+01
|
||||
18 3.5576926167241962e-01 4.7710862376582464e+00 -7.8576991957481530e+00
|
||||
19 1.9901880274955834e+00 -7.2120628273036580e-01 5.5217485914195938e+00
|
||||
20 -2.9133077306229129e+00 -3.9873812666837125e+00 4.1252922615342049e+00
|
||||
21 -8.8829724898511184e+00 -8.3744018546015084e+00 2.7526234698326579e+01
|
||||
22 -1.5742517627262460e+01 -4.8231253818882047e+00 -2.1626156255239923e+01
|
||||
23 2.4211679999687529e+01 1.3610506006386133e+01 -5.3979034247650652e+00
|
||||
24 5.3565423689759015e+00 -2.4298981609324311e+01 1.3585253150613612e+01
|
||||
25 -2.1457576768635565e+01 1.0104626755738009e+00 -1.7195902771373799e+01
|
||||
26 1.5538244608258903e+01 2.3034634695327131e+01 2.9964020489498191e+00
|
||||
27 4.6260663693151027e+00 -2.6306304932174790e+01 9.9386138025402140e+00
|
||||
28 -2.3342851187551830e+01 7.6603903375731024e+00 -1.5178323537972146e+01
|
||||
29 1.9107792107597675e+01 1.8640340506119276e+01 5.2192442276939657e+00
|
||||
run_vdwl: 143.66405231325498
|
||||
run_coul: 225.78880711398503
|
||||
1 -1.4505639655310805e+00 3.8004146806297513e+01 4.9065030150456302e+01
|
||||
2 2.3385003781544437e+01 1.6548372186992058e+01 -2.9130976186874602e+01
|
||||
3 -1.9512020535157756e+01 -5.0838221441653580e+01 -2.0151693523230087e+01
|
||||
4 -4.2904209234381829e+00 1.1246503879960712e+00 -3.2387272662310655e+00
|
||||
5 -1.8674706665677041e+00 -1.5566480920167749e+00 6.0082553886013130e+00
|
||||
6 -6.9625355624820685e+01 7.3169400091850250e+01 6.3503696552818674e+01
|
||||
7 2.2868005240226436e-02 -2.0565222351989192e+01 -1.2607144032779442e+02
|
||||
8 1.1996674631945612e+00 -1.8715123170314860e+00 3.7423152107073712e+01
|
||||
9 1.2011044639710919e+01 5.3887301432221921e+00 4.7397825767930193e+01
|
||||
10 4.8241808426049047e+01 -6.2511418658862446e+01 -1.8155088792962331e+01
|
||||
11 -2.0864824502962160e+00 -1.9912620818100399e+00 -5.4830250663936688e+00
|
||||
12 1.1616736609978899e+01 3.5495696253532505e+00 -2.2660045657555776e+00
|
||||
13 4.3604502664877911e+00 -1.7673672011023169e+00 -2.5819537782066326e-01
|
||||
14 -2.8754772966017481e+00 7.2404574070177175e-01 -4.7880073509532179e+00
|
||||
15 2.4933069814561484e-01 4.4129066422618690e+00 6.2372650170737054e-01
|
||||
16 4.0308376233355183e+01 -3.2807274622751606e+01 -8.8340520754247606e+01
|
||||
17 -3.8534551086425715e+01 3.0771086170852062e+01 9.2205189049789638e+01
|
||||
18 3.5576904330353759e-01 4.7710864441643714e+00 -7.8576991229140605e+00
|
||||
19 1.9901876717138129e+00 -7.2120676860893396e-01 5.5217485955171597e+00
|
||||
20 -2.9133073181985583e+00 -3.9873810009706649e+00 4.1252921969501974e+00
|
||||
21 -8.8829724796957787e+00 -8.3744018253487980e+00 2.7526234689677167e+01
|
||||
22 -1.5742517150483902e+01 -4.8231252109528491e+00 -2.1626156046328070e+01
|
||||
23 2.4211679558716678e+01 1.3610505813970262e+01 -5.3979036310837580e+00
|
||||
24 5.3565422431156451e+00 -2.4298981674983782e+01 1.3585252972043333e+01
|
||||
25 -2.1457576752570755e+01 1.0104627364122187e+00 -1.7195902607955134e+01
|
||||
26 1.5538244626027982e+01 2.3034634712434663e+01 2.9964020477668605e+00
|
||||
27 4.6260661918805628e+00 -2.6306305004433355e+01 9.9386138351432578e+00
|
||||
28 -2.3342851345621835e+01 7.6603902781704729e+00 -1.5178323610893132e+01
|
||||
29 1.9107792136945008e+01 1.8640340471836769e+01 5.2192443759621705e+00
|
||||
run_vdwl: 143.66405231307132
|
||||
run_coul: 225.78880736688754
|
||||
run_stress: ! |2-
|
||||
2.6298257264917891e+02 2.4459394047814814e+02 4.2108849005722158e+02 -4.9575317939878417e+01 2.3909363738695504e+01 5.6450575945370680e+01
|
||||
2.6298257055476148e+02 2.4459394065518680e+02 4.2108848975448956e+02 -4.9575316969035100e+01 2.3909365339277574e+01 5.6450574331954854e+01
|
||||
run_forces: ! |2
|
||||
1 -1.3652735931241642e+00 3.7954572421202144e+01 4.8884537535656982e+01
|
||||
2 2.3313139334588072e+01 1.6527406600310073e+01 -2.8962849276325887e+01
|
||||
3 -1.9564718540556054e+01 -5.0756719084972573e+01 -2.0129965591614901e+01
|
||||
4 -4.2684081464814945e+00 1.1154804224555763e+00 -3.2315049289640032e+00
|
||||
5 -1.8626808406495545e+00 -1.5514185242357010e+00 5.9922528773628976e+00
|
||||
6 -6.9327721248028368e+01 7.2910024656102067e+01 6.2943837099875118e+01
|
||||
7 3.2725241499407427e-02 -2.0499842221118971e+01 -1.2523228337574285e+02
|
||||
8 9.0645054823846349e-01 -1.5931719083542608e+00 3.7347019948673520e+01
|
||||
9 1.1981988547849795e+01 5.2954468966797403e+00 4.7222350531540940e+01
|
||||
10 4.8288281427045007e+01 -6.2566570058104183e+01 -1.8224022420813601e+01
|
||||
11 -2.0738716083421775e+00 -1.9563271833598972e+00 -5.4254319171314114e+00
|
||||
12 1.1610879569851726e+01 3.5317029727182354e+00 -2.3173858532477567e+00
|
||||
13 4.3429258039736984e+00 -1.7528673754858457e+00 -2.5697566249894610e-01
|
||||
14 -2.8597051690691000e+00 7.1516550828591940e-01 -4.7422662949710208e+00
|
||||
15 2.4141796394313483e-01 4.4181495977299523e+00 6.3284909965172886e-01
|
||||
16 4.0232211428273317e+01 -3.2797832539551713e+01 -8.8231799360387299e+01
|
||||
17 -3.8475339765488044e+01 3.0789551942950329e+01 9.2071436313515775e+01
|
||||
18 3.0444805279647119e-01 4.7206638749727059e+00 -7.8186575078624765e+00
|
||||
19 2.0279150077691543e+00 -6.9154201628361855e-01 5.5370944341681296e+00
|
||||
20 -2.8995220657850593e+00 -3.9661888647195291e+00 4.0718961563262175e+00
|
||||
21 -8.9482098703242166e+00 -8.3621992045750275e+00 2.7577076529445812e+01
|
||||
22 -1.5805955549086102e+01 -4.8572159950514777e+00 -2.1662218352471108e+01
|
||||
23 2.4340521396936580e+01 1.3631552339992183e+01 -5.4129057421077924e+00
|
||||
24 5.5331811068581054e+00 -2.4561349584143439e+01 1.3801516002082472e+01
|
||||
25 -2.1784341752415159e+01 1.0179032153815144e+00 -1.7474990731290237e+01
|
||||
26 1.5689570827288462e+01 2.3291561157240494e+01 3.0620923168426457e+00
|
||||
27 4.7026946335974973e+00 -2.6383838605437624e+01 9.9362502458119160e+00
|
||||
28 -2.3442657629481658e+01 7.6899612499109740e+00 -1.5219892620504993e+01
|
||||
29 1.9130054888322256e+01 1.8687940309461990e+01 5.2629405449801574e+00
|
||||
1 -1.3652733654496412e+00 3.7954573072913398e+01 4.8884537728622554e+01
|
||||
2 2.3313139441561194e+01 1.6527406585487093e+01 -2.8962848997474421e+01
|
||||
3 -1.9564718511237601e+01 -5.0756719113623411e+01 -2.0129965624425676e+01
|
||||
4 -4.2684080545177396e+00 1.1154803052995639e+00 -3.2315050102188434e+00
|
||||
5 -1.8626807260441463e+00 -1.5514186278965953e+00 5.9922528476392234e+00
|
||||
6 -6.9327720935967420e+01 7.2910024232615967e+01 6.2943836930124725e+01
|
||||
7 3.2724950042824420e-02 -2.0499841887311959e+01 -1.2523228401745156e+02
|
||||
8 9.0645107556149918e-01 -1.5931720531443732e+00 3.7347020245996355e+01
|
||||
9 1.1981989107504898e+01 5.2954463194592378e+00 4.7222350808170376e+01
|
||||
10 4.8288281473331864e+01 -6.2566569996656412e+01 -1.8224022422934055e+01
|
||||
11 -2.0738715438218187e+00 -1.9563273683210076e+00 -5.4254319061725695e+00
|
||||
12 1.1610878557571482e+01 3.5317029380162466e+00 -2.3173853393075983e+00
|
||||
13 4.3429258313544397e+00 -1.7528673488419488e+00 -2.5697576840196951e-01
|
||||
14 -2.8597051805692564e+00 7.1516558655339801e-01 -4.7422664109146027e+00
|
||||
15 2.4141784314759804e-01 4.4181496414993315e+00 6.3284909679451307e-01
|
||||
16 4.0232211276883540e+01 -3.2797832291213567e+01 -8.8231799298512101e+01
|
||||
17 -3.8475340043037640e+01 3.0789552118276230e+01 9.2071436401098921e+01
|
||||
18 3.0444789556430107e-01 4.7206639026495774e+00 -7.8186572837311816e+00
|
||||
19 2.0279150493932421e+00 -6.9154186917174243e-01 5.5370943962423205e+00
|
||||
20 -2.8995220541676567e+00 -3.9661888497895501e+00 4.0718960015570893e+00
|
||||
21 -8.9482098207190326e+00 -8.3621991852482811e+00 2.7577076510061552e+01
|
||||
22 -1.5805955784471458e+01 -4.8572159945906801e+00 -2.1662218310980592e+01
|
||||
23 2.4340521615804505e+01 1.3631552387229828e+01 -5.4129057271922338e+00
|
||||
24 5.5331809630381699e+00 -2.4561349703341449e+01 1.3801515681611253e+01
|
||||
25 -2.1784341847019700e+01 1.0179030883237845e+00 -1.7474991045964071e+01
|
||||
26 1.5689570829155731e+01 2.3291561160314764e+01 3.0620923269700215e+00
|
||||
27 4.7026947214663544e+00 -2.6383838581978225e+01 9.9362502386673341e+00
|
||||
28 -2.3442658527863138e+01 7.6899609867766889e+00 -1.5219893078562260e+01
|
||||
29 1.9130055763504576e+01 1.8687940545714099e+01 5.2629410286875276e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:29 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:43 2025
|
||||
epsilon: 5e-14
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -23,71 +23,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 114.13138358010185
|
||||
init_coul: 114.13138250599218
|
||||
init_stress: ! |-
|
||||
-2.4267791676000897e+01 -4.5756714657540712e+01 -4.2967563337009388e+01 5.5703418947052219e+00 -6.0923254743244728e+00 1.1018049168817702e+01
|
||||
-2.4267791702775522e+01 -4.5756715520758952e+01 -4.2967564486617604e+01 5.5703430054451690e+00 -6.0923254486681317e+00 1.1018049870987573e+01
|
||||
init_forces: ! |2
|
||||
1 2.3169325100317013e+00 -3.2800480739253385e-01 6.5603422816590351e-01
|
||||
2 -5.6424554047622089e-02 -3.1396306035355757e+00 -1.5595008030179369e+00
|
||||
3 -1.2700262031204916e-02 -9.2560426588892381e-02 4.0737784936038683e-02
|
||||
4 3.4781275998342576e-02 4.0994829004894588e-02 -3.4239925440003510e-01
|
||||
5 -4.2395915161477971e-01 7.3603819252737801e-01 -1.2739657485555148e-01
|
||||
6 1.9757076027592493e+00 -3.4960933327797803e+00 -3.4201640458971170e+00
|
||||
7 -3.7518522247763547e-01 5.3993395276598177e-01 4.3601447564521854e+00
|
||||
8 -1.7266850997494634e+00 3.9708659451301056e+00 2.8915126735539340e+00
|
||||
9 1.8258602901011922e+00 -5.5141844061531726e+00 1.3724847938529174e+00
|
||||
10 -2.7392541645951002e-01 4.4765428046829320e-01 -2.8146989358605301e-01
|
||||
11 -9.5966471539752174e-01 1.1528003795466106e+00 -6.4309478458295954e-01
|
||||
12 3.1819854039328130e+00 -8.6335309803608784e-01 1.5901475324063978e+00
|
||||
13 -1.7042167132415392e-01 8.8783726727787074e-02 -1.9529590434809427e-01
|
||||
14 -1.1856852388425367e+00 4.7789671882553947e-01 -1.1934088465639706e-01
|
||||
15 2.5833476465361460e-01 -1.1906750618178201e-01 -1.0660303258853581e+00
|
||||
16 -8.5770008777767304e-01 -2.3622089562426579e-01 2.2531357894722248e+00
|
||||
17 -2.4521445214821540e+00 5.8973227888201434e+00 -7.3263768033004615e+00
|
||||
18 8.0719126492359361e-01 6.1331715862786673e+00 -9.0265273923160407e+00
|
||||
19 1.8459668272905374e+00 -1.3980305234975205e+00 6.2336430423356131e+00
|
||||
20 -3.1288247722403573e+00 -4.5655215458408431e+00 4.7507320914323099e+00
|
||||
21 2.0306484245543475e+00 5.1315180023614095e+00 -9.8207018498313996e+00
|
||||
22 1.7292843033088272e+00 -8.2619025539429258e-01 6.4426324079548163e+00
|
||||
23 -4.2559874654145267e+00 -3.7674932717836032e+00 3.9486661748207328e+00
|
||||
24 -1.7163476483970905e+00 1.0716417346012644e+01 -5.5167626336597309e+00
|
||||
25 3.2240507209146498e+00 -3.5600869457826900e+00 3.6846059450737161e+00
|
||||
26 -2.1144772398874316e+00 -7.3303757329350745e+00 1.2129063148913726e+00
|
||||
27 -2.5417586170969213e+00 1.1648838819071136e+01 -4.5036470766211476e+00
|
||||
28 4.6868036569188680e+00 -5.1092487641625155e+00 3.9981377912030145e+00
|
||||
29 -1.6656553611471538e+00 -6.6361744518519572e+00 5.1318690040709902e-01
|
||||
1 2.3169327195045288e+00 -3.2800502568535056e-01 6.5603431879422147e-01
|
||||
2 -5.6424456730490909e-02 -3.1396305176437331e+00 -1.5595008971113029e+00
|
||||
3 -1.2700249075999549e-02 -9.2560425859634823e-02 4.0737784976372884e-02
|
||||
4 3.4781285878115201e-02 4.0994804683095340e-02 -3.4239926532994669e-01
|
||||
5 -4.2395909976599527e-01 7.3603819345157240e-01 -1.2739660412709802e-01
|
||||
6 1.9757075903462944e+00 -3.4960935483878437e+00 -3.4201639947963223e+00
|
||||
7 -3.7518508700979886e-01 5.3993415296447989e-01 4.3601445976664222e+00
|
||||
8 -1.7266850334068902e+00 3.9708657271853363e+00 2.8915129620220243e+00
|
||||
9 1.8258602860667243e+00 -5.5141845168775312e+00 1.3724847645905673e+00
|
||||
10 -2.7392539809402217e-01 4.4765426459563679e-01 -2.8146991770885615e-01
|
||||
11 -9.5966470198976983e-01 1.1528002873966181e+00 -6.4309472807984525e-01
|
||||
12 3.1819854911023349e+00 -8.6335305473032897e-01 1.5901474569928071e+00
|
||||
13 -1.7042162679979583e-01 8.8783694190791920e-02 -1.9529590208250472e-01
|
||||
14 -1.1856853615058429e+00 4.7789676602920672e-01 -1.1934087229826011e-01
|
||||
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|
||||
16 -8.5770035620419272e-01 -2.3622066789579560e-01 2.2531356672836864e+00
|
||||
17 -2.4521444296324453e+00 5.8973232688342616e+00 -7.3263770542265565e+00
|
||||
18 8.0719117761001313e-01 6.1331717372600441e+00 -9.0265274450496147e+00
|
||||
19 1.8459667134227769e+00 -1.3980308364630414e+00 6.2336432128538117e+00
|
||||
20 -3.1288246867628380e+00 -4.5655213843863152e+00 4.7507320099388082e+00
|
||||
21 2.0306481297742160e+00 5.1315178411331708e+00 -9.8207017402534138e+00
|
||||
22 1.7292844001380938e+00 -8.2619005691294933e-01 6.4426325533118414e+00
|
||||
23 -4.2559874232548598e+00 -3.7674932630471978e+00 3.9486660958562956e+00
|
||||
24 -1.7163476739731816e+00 1.0716416931661872e+01 -5.5167628090094372e+00
|
||||
25 3.2240507503003082e+00 -3.5600867301207835e+00 3.6846060886874521e+00
|
||||
26 -2.1144772752250236e+00 -7.3303757178417328e+00 1.2129064265695992e+00
|
||||
27 -2.5417584601923480e+00 1.1648838591390664e+01 -4.5036469657482971e+00
|
||||
28 4.6868035837471229e+00 -5.1092485764154363e+00 3.9981378150308506e+00
|
||||
29 -1.6656555719381281e+00 -6.6361744525474622e+00 5.1318679267449296e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 114.07373437137882
|
||||
run_coul: 114.07373103993703
|
||||
run_stress: ! |-
|
||||
-2.4369860366231670e+01 -4.5768875963865973e+01 -4.2913165044785742e+01 5.5285342990604489e+00 -6.1771719727954659e+00 1.0942888523546028e+01
|
||||
-2.4369861232129765e+01 -4.5768876431157295e+01 -4.2913170577267536e+01 5.5285326803770332e+00 -6.1771750750198002e+00 1.0942888503069950e+01
|
||||
run_forces: ! |2
|
||||
1 2.3180623680303487e+00 -3.2609983127105080e-01 6.5940005848967154e-01
|
||||
2 -6.4032286045296996e-02 -3.1424821336730178e+00 -1.5620653051217133e+00
|
||||
3 -1.2785178060517530e-02 -9.2867010494925489e-02 4.0653873594596261e-02
|
||||
4 3.5863509869063254e-02 4.0897871383801417e-02 -3.4308087288762096e-01
|
||||
5 -4.2318083815284874e-01 7.3617029177472837e-01 -1.2804656608883350e-01
|
||||
6 1.9715253799510331e+00 -3.4917375609491703e+00 -3.4128659717475287e+00
|
||||
7 -3.7302048135536592e-01 5.3593566000989890e-01 4.3483007875834474e+00
|
||||
8 -1.7175869496495360e+00 3.9668842888607414e+00 2.8927611416841525e+00
|
||||
9 1.8233429855740326e+00 -5.5196894082716597e+00 1.3791829521730103e+00
|
||||
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|
||||
11 -9.5952939981710406e-01 1.1533367435737101e+00 -6.4162390978062567e-01
|
||||
12 3.1818990440354122e+00 -8.6185217104679857e-01 1.5927363238448540e+00
|
||||
13 -1.7145808278228322e-01 8.7692114230558976e-02 -1.9554145278766596e-01
|
||||
14 -1.1860782137913906e+00 4.7909544990499342e-01 -1.1862395607876282e-01
|
||||
15 2.6002812803776459e-01 -1.2125206600662436e-01 -1.0691923032354100e+00
|
||||
16 -8.5881756562280109e-01 -2.3637266425549674e-01 2.2530869074589845e+00
|
||||
17 -2.4534944004561692e+00 5.9072060713767707e+00 -7.3319738574413389e+00
|
||||
18 7.6048416018651344e-01 6.0861665269091221e+00 -8.9856985574662236e+00
|
||||
19 1.8828337076369179e+00 -1.3688004321958069e+00 6.2480801416720775e+00
|
||||
20 -3.1176106204658853e+00 -4.5466692992056963e+00 4.6957619299555668e+00
|
||||
21 2.0402728911632577e+00 5.1070680159431419e+00 -9.8186301803967755e+00
|
||||
22 1.7546277243143387e+00 -8.0388350700730160e-01 6.4487301016075733e+00
|
||||
23 -4.2901219141811922e+00 -3.7672705478306487e+00 3.9397609672746654e+00
|
||||
24 -1.7401520790293017e+00 1.0737924309073959e+01 -5.5375666641444647e+00
|
||||
25 3.2640553739692026e+00 -3.5553991978140917e+00 3.7202815137220799e+00
|
||||
26 -2.1287367098784680e+00 -7.3544784257871871e+00 1.2013792434176844e+00
|
||||
27 -2.5598028400155859e+00 1.1665817516916357e+01 -4.4886021084878216e+00
|
||||
28 4.7059346110837108e+00 -5.1155568615011973e+00 3.9973639060165405e+00
|
||||
29 -1.6681972847019395e+00 -6.6470247149787784e+00 4.9848723013891438e-01
|
||||
1 2.3180625230798841e+00 -3.2609988230295811e-01 6.5939991805302678e-01
|
||||
2 -6.4032095475493489e-02 -3.1424821122048505e+00 -1.5620652060960338e+00
|
||||
3 -1.2785179450983123e-02 -9.2867016502279340e-02 4.0653866248344744e-02
|
||||
4 3.5863463096787937e-02 4.0897865580398041e-02 -3.4308088555648908e-01
|
||||
5 -4.2318074458501037e-01 7.3617025067824615e-01 -1.2804657300116976e-01
|
||||
6 1.9715254553370745e+00 -3.4917375148199281e+00 -3.4128659054424313e+00
|
||||
7 -3.7302036981064907e-01 5.3593569133735786e-01 4.3483009153817340e+00
|
||||
8 -1.7175870865721343e+00 3.9668843325455376e+00 2.8927610569834696e+00
|
||||
9 1.8233431160290856e+00 -5.5196895462802384e+00 1.3791832920759630e+00
|
||||
10 -2.7432502237766088e-01 4.4724096301670363e-01 -2.8245537015975380e-01
|
||||
11 -9.5952936331292993e-01 1.1533366723060550e+00 -6.4162393452316446e-01
|
||||
12 3.1818990476806674e+00 -8.6185221584758465e-01 1.5927363270128960e+00
|
||||
13 -1.7145799294851718e-01 8.7692117317641802e-02 -1.9554148418888542e-01
|
||||
14 -1.1860782074808931e+00 4.7909551748240392e-01 -1.1862402650323854e-01
|
||||
15 2.6002809043601610e-01 -1.2125205068643802e-01 -1.0691923435322002e+00
|
||||
16 -8.5881767683709220e-01 -2.3637271388995312e-01 2.2530869261635815e+00
|
||||
17 -2.4534945917160877e+00 5.9072066726167867e+00 -7.3319739516946258e+00
|
||||
18 7.6048410336221695e-01 6.0861666536353916e+00 -8.9856985951581052e+00
|
||||
19 1.8828337085449303e+00 -1.3688004265472411e+00 6.2480801070060155e+00
|
||||
20 -3.1176107403925672e+00 -4.5466694136972601e+00 4.6957620306972867e+00
|
||||
21 2.0402728264237178e+00 5.1070678077724097e+00 -9.8186299816842553e+00
|
||||
22 1.7546279009707311e+00 -8.0388348811735066e-01 6.4487299624472989e+00
|
||||
23 -4.2901215636857719e+00 -3.7672705046439341e+00 3.9397609498237793e+00
|
||||
24 -1.7401521933524198e+00 1.0737923685482141e+01 -5.5375668441045844e+00
|
||||
25 3.2640553251133952e+00 -3.5553991318818117e+00 3.7202813434786410e+00
|
||||
26 -2.1287366716019784e+00 -7.3544783248179160e+00 1.2013793836588280e+00
|
||||
27 -2.5598029108689109e+00 1.1665817587986801e+01 -4.4886020591625799e+00
|
||||
28 4.7059344527333025e+00 -5.1155567384643987e+00 3.9973639702442365e+00
|
||||
29 -1.6681976023387119e+00 -6.6470247370537345e+00 4.9848711153241887e-01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:29 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:44 2025
|
||||
epsilon: 7.5e-14
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -22,71 +22,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |-
|
||||
-2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00
|
||||
-2.2776088455109587e+01 -4.2843501915470135e+01 -3.8745980625734916e+01 4.4975247977487509e+00 -6.5239928274506589e+00 9.6798569606266316e+00
|
||||
init_forces: ! |2
|
||||
1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01
|
||||
2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00
|
||||
3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02
|
||||
4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01
|
||||
5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02
|
||||
6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00
|
||||
7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00
|
||||
8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00
|
||||
9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00
|
||||
10 -2.4288129070368833e-01 3.5327679464069028e-01 -2.3534713659599768e-01
|
||||
11 -9.0103430200133261e-01 1.0275252801662527e+00 -5.6390323641981721e-01
|
||||
12 2.8608403238617846e+00 -4.8238712309514020e-01 1.4290730669400116e+00
|
||||
13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01
|
||||
14 -1.0545125584953361e+00 3.5661719121973939e-01 -9.6049034532625810e-02
|
||||
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|
||||
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|
||||
17 -2.4213426669912250e+00 6.1695908672622437e+00 -6.6398847119600406e+00
|
||||
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|
||||
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|
||||
20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00
|
||||
21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00
|
||||
22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00
|
||||
23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00
|
||||
24 -1.5674607969271872e+00 9.1625731396148904e+00 -5.0183481317133820e+00
|
||||
25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00
|
||||
26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00
|
||||
27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00
|
||||
28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00
|
||||
29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01
|
||||
1 2.7149262640460701e+00 -3.8743109289014760e-01 3.1143967905823433e-01
|
||||
2 -2.4234379866398745e-01 -2.8893824158997115e+00 -1.3219283428807893e+00
|
||||
3 1.3693858033201972e-02 -8.3863389843498518e-02 1.5048498714963939e-02
|
||||
4 -8.1190458696834930e-02 1.7944476289788298e-02 -2.4141694603323613e-01
|
||||
5 -5.4055666929713797e-01 6.6377110817642015e-01 -6.9686011822005595e-02
|
||||
6 1.4992668727987308e+00 -3.8833724720451013e+00 -2.5663684200854053e+00
|
||||
7 -8.3231440541418497e-02 8.9143523349202736e-01 3.8205211573666547e+00
|
||||
8 -1.5686358968446286e+00 4.5352743700707840e+00 2.3684633947403149e+00
|
||||
9 1.6257212650308048e+00 -5.8113210905681605e+00 1.4164824686040869e+00
|
||||
10 -2.4288126924599285e-01 3.5327676799066149e-01 -2.3534718987974432e-01
|
||||
11 -9.0103430023774445e-01 1.0275252171902653e+00 -5.6390318494429459e-01
|
||||
12 2.8608404513904464e+00 -4.8238719603281371e-01 1.4290730489768335e+00
|
||||
13 -7.3696449701549094e-02 -7.8947812463929911e-03 -1.7781289533810990e-01
|
||||
14 -1.0545127214769623e+00 3.5661724613428769e-01 -9.6048992073966694e-02
|
||||
15 3.5432259526798032e-01 -2.0015624340702570e-01 -1.0109483396693648e+00
|
||||
16 -7.3545643680351214e-01 -5.1158122084390079e-01 1.9199779274874957e+00
|
||||
17 -2.4213425985461128e+00 6.1695914636834051e+00 -6.6398851599659618e+00
|
||||
18 3.7308812677866249e-01 4.7998547530811253e+00 -7.8831660822670617e+00
|
||||
19 1.9899045582893806e+00 -7.2114010230797343e-01 5.5206211857726331e+00
|
||||
20 -2.9126079499833160e+00 -3.9866879149044108e+00 4.1251130961376683e+00
|
||||
21 1.9010208821145924e+00 4.3701002109757408e+00 -8.9045487520742981e+00
|
||||
22 1.8130507956984856e+00 -5.6895432607564100e-01 5.9170434418656255e+00
|
||||
23 -4.1219244214495916e+00 -3.3952406859528907e+00 3.4829763947649388e+00
|
||||
24 -1.5674609227759617e+00 9.1625730740232267e+00 -5.0183483102285296e+00
|
||||
25 3.0521074888631481e+00 -2.9340331969496019e+00 3.4109667112524535e+00
|
||||
26 -2.0376432634818440e+00 -6.4756517260438908e+00 1.0099932280314541e+00
|
||||
27 -2.0210551248344375e+00 1.0033083129486519e+01 -3.6787310377178972e+00
|
||||
28 4.3293130738351024e+00 -4.2323367196719719e+00 3.5451222662542055e+00
|
||||
29 -1.9216825095655732e+00 -5.8096124759111154e+00 1.1529716595309651e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 225.77208726972387
|
||||
run_coul: 225.77208524769017
|
||||
run_stress: ! |-
|
||||
-2.2878994271888388e+01 -4.2864533290609835e+01 -3.8706386047553700e+01 4.4580897260806838e+00 -6.6095207311155475e+00 9.6124915253697747e+00
|
||||
-2.2878995620699268e+01 -4.2864535022698426e+01 -3.8706389101232730e+01 4.4580898195813292e+00 -6.6095222648413996e+00 9.6124907190084734e+00
|
||||
run_forces: ! |2
|
||||
1 2.7152055868674823e+00 -3.8535792319502099e-01 3.1353781079098386e-01
|
||||
2 -2.4897598131978885e-01 -2.8919714823383722e+00 -1.3238603900523260e+00
|
||||
3 1.3593141246817909e-02 -8.4182943048315126e-02 1.4907289884468631e-02
|
||||
4 -8.0235563162550774e-02 1.7933525919587689e-02 -2.4193215584754454e-01
|
||||
5 -5.3961335061119153e-01 6.6392593487949181e-01 -7.0018072828985534e-02
|
||||
6 1.4953404698804982e+00 -3.8784815567166753e+00 -2.5571810810348352e+00
|
||||
7 -8.0770017768648339e-02 8.8768899444553118e-01 3.8075246247302146e+00
|
||||
8 -1.5603805537939754e+00 4.5308700100818067e+00 2.3676266934552581e+00
|
||||
9 1.6239567472392482e+00 -5.8163363022192733e+00 1.4245498439069466e+00
|
||||
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|
||||
11 -9.0077253615050978e-01 1.0278089198707780e+00 -5.6223529822072205e-01
|
||||
12 2.8604614444769632e+00 -4.8095017104066118e-01 1.4303881587890019e+00
|
||||
13 -7.4617353501218439e-02 -9.0353918252165620e-03 -1.7768173185013028e-01
|
||||
14 -1.0548494073394574e+00 3.5774863641039711e-01 -9.5057915823286113e-02
|
||||
15 3.5598746934965936e-01 -2.0224024102144539e-01 -1.0135796404876678e+00
|
||||
16 -7.3568797801783725e-01 -5.1206905117328005e-01 1.9209438829516599e+00
|
||||
17 -2.4234384491530956e+00 6.1787774621005918e+00 -6.6468976464886316e+00
|
||||
18 3.2276359457509635e-01 4.7486602908469004e+00 -7.8460007809125312e+00
|
||||
19 2.0276068771467335e+00 -6.9074472165764544e-01 5.5364925353129468e+00
|
||||
20 -2.8990805891589191e+00 -3.9654557830754129e+00 4.0720891953701459e+00
|
||||
21 1.9107859127621578e+00 4.3524496687183412e+00 -8.9066039172216946e+00
|
||||
22 1.8377605206087311e+00 -5.5000907834657364e-01 5.9251847581875516e+00
|
||||
23 -4.1559027879031767e+00 -3.3976991549491418e+00 3.4762199195542709e+00
|
||||
24 -1.5922270909776661e+00 9.1889861977552467e+00 -5.0412680266701351e+00
|
||||
25 3.0927901648115603e+00 -2.9316150970878323e+00 3.4477454021895992e+00
|
||||
26 -2.0518136943378162e+00 -6.5022559958279951e+00 9.9964822285187349e-01
|
||||
27 -2.0380214426769445e+00 1.0050296935507305e+01 -3.6676075289183494e+00
|
||||
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|
||||
29 -1.9244764083991259e+00 -5.8204675108300137e+00 1.0285291177501629e-01
|
||||
1 2.7152059083177780e+00 -3.8535788418864853e-01 3.1353773313753708e-01
|
||||
2 -2.4897565492406035e-01 -2.8919713354052621e+00 -1.3238601972962436e+00
|
||||
3 1.3593142678097785e-02 -8.4182953443004777e-02 1.4907279067596781e-02
|
||||
4 -8.0235589095743229e-02 1.7933511864287890e-02 -2.4193219346535808e-01
|
||||
5 -5.3961323291137930e-01 6.6392586769575046e-01 -7.0018085390847778e-02
|
||||
6 1.4953405326232883e+00 -3.8784815198795060e+00 -2.5571809475120943e+00
|
||||
7 -8.0769851724811464e-02 8.8768899098084564e-01 3.8075249234081121e+00
|
||||
8 -1.5603807391617606e+00 4.5308699975976774e+00 2.3676265848424163e+00
|
||||
9 1.6239569163521299e+00 -5.8163363559686507e+00 1.4245502963142247e+00
|
||||
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|
||||
11 -9.0077248937023457e-01 1.0278088199511330e+00 -5.6223535412752002e-01
|
||||
12 2.8604613819981757e+00 -4.8095031693760582e-01 1.4303882612197831e+00
|
||||
13 -7.4617251798100540e-02 -9.0353693471722351e-03 -1.7768179525712702e-01
|
||||
14 -1.0548493910199273e+00 3.5774872458014662e-01 -9.5058017942443659e-02
|
||||
15 3.5598741793060812e-01 -2.0224017388170779e-01 -1.0135797115974818e+00
|
||||
16 -7.3568810484373692e-01 -5.1206897745962154e-01 1.9209440692494864e+00
|
||||
17 -2.4234386687394882e+00 6.1787779827188967e+00 -6.6468978526784266e+00
|
||||
18 3.2276335307286769e-01 4.7486601782572189e+00 -7.8460005237501864e+00
|
||||
19 2.0276068778402485e+00 -6.9074456834206077e-01 5.5364924858054314e+00
|
||||
20 -2.8990807094984241e+00 -3.9654558449272894e+00 4.0720892574832765e+00
|
||||
21 1.9107860376881491e+00 4.3524496146961056e+00 -8.9066040755154212e+00
|
||||
22 1.8377605391776435e+00 -5.5000902268269625e-01 5.9251848033929546e+00
|
||||
23 -4.1559027949082976e+00 -3.3976991984138820e+00 3.4762198562990290e+00
|
||||
24 -1.5922272659799588e+00 9.1889859356937951e+00 -5.0412684398820558e+00
|
||||
25 3.0927900333157128e+00 -2.9316152642501927e+00 3.4477451076282981e+00
|
||||
26 -2.0518137027937140e+00 -6.5022559921289309e+00 9.9964816478813379e-01
|
||||
27 -2.0380214254090161e+00 1.0050296915415654e+01 -3.6676075123555107e+00
|
||||
28 4.3477783865017336e+00 -4.2390812968616229e+00 3.5462681255653585e+00
|
||||
29 -1.9244767423321696e+00 -5.8204676120261825e+00 1.0285290051687743e-01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:29 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:44 2025
|
||||
epsilon: 7.5e-14
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -21,71 +21,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 225.82198492718214
|
||||
init_coul: 225.82198412904248
|
||||
init_stress: ! |-
|
||||
-2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00
|
||||
-2.2776003230416389e+01 -4.2843446705518168e+01 -3.8745910116738344e+01 4.4975623915389402e+00 -6.5239639739082467e+00 9.6798545493301784e+00
|
||||
init_forces: ! |2
|
||||
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|
||||
2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00
|
||||
3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02
|
||||
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|
||||
5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02
|
||||
6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00
|
||||
7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00
|
||||
8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00
|
||||
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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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|
||||
24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00
|
||||
25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00
|
||||
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|
||||
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|
||||
28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00
|
||||
29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01
|
||||
1 2.7149214381196587e+00 -3.8743508595641102e-01 3.1144533609983927e-01
|
||||
2 -2.4233898287009401e-01 -2.8893784528730695e+00 -1.3219340109329738e+00
|
||||
3 1.3693929992092221e-02 -8.3863353638540403e-02 1.5048478386873631e-02
|
||||
4 -8.1190507591546432e-02 1.7944489996915537e-02 -2.4141698072528836e-01
|
||||
5 -5.4055668222879882e-01 6.6377108830395604e-01 -6.9685945791283094e-02
|
||||
6 1.4992650778923864e+00 -3.8833702248025954e+00 -2.5663649157786388e+00
|
||||
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|
||||
8 -1.5686364730504516e+00 4.5352710443869633e+00 2.3684555987819871e+00
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
13 -7.3695724705173493e-02 -7.8950680474710166e-03 -1.7781290896446794e-01
|
||||
14 -1.0545130128671212e+00 3.5661730542832148e-01 -9.6049747742509656e-02
|
||||
15 3.5432257583398324e-01 -2.0015549666294141e-01 -1.0109480735562155e+00
|
||||
16 -7.3545510351295817e-01 -5.1158215062325052e-01 1.9199743902264144e+00
|
||||
17 -2.4213439318366663e+00 6.1695923934627537e+00 -6.6398816227048805e+00
|
||||
18 3.7308626657437410e-01 4.7998477304120462e+00 -7.8831424013408711e+00
|
||||
19 1.9898926673270751e+00 -7.2114770950103735e-01 5.5206067802214722e+00
|
||||
20 -2.9125941988167221e+00 -3.9866732850422677e+00 4.1251038207626394e+00
|
||||
21 1.9010139475543695e+00 4.3700918868859775e+00 -8.9045246858172682e+00
|
||||
22 1.8130391649220503e+00 -5.6895714468423819e-01 5.9170251944735455e+00
|
||||
23 -4.1219058561129334e+00 -3.3952295432545303e+00 3.4829705758999889e+00
|
||||
24 -1.5674560878697796e+00 9.1625511393831243e+00 -5.0183358790810662e+00
|
||||
25 3.0520911557536858e+00 -2.9340305675556548e+00 3.4109529803138994e+00
|
||||
26 -2.0376317652785638e+00 -6.4756324207977354e+00 1.0099945278225451e+00
|
||||
27 -2.0210511503031805e+00 1.0033059180460560e+01 -3.6787222883705013e+00
|
||||
28 4.3292951322277382e+00 -4.2323290091879429e+00 3.5451101267885701e+00
|
||||
29 -1.9216685424894659e+00 -5.8095962373691856e+00 1.1530055607133598e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 225.7722213363616
|
||||
run_coul: 225.77221931432777
|
||||
run_stress: ! |-
|
||||
-2.2878908674571353e+01 -4.2864477977439549e+01 -3.8706315539466445e+01 4.4581274178491608e+00 -6.6094915432451486e+00 9.6124893446999895e+00
|
||||
-2.2878910023382225e+01 -4.2864479709528176e+01 -3.8706318593145490e+01 4.4581275113498560e+00 -6.6094930769710265e+00 9.6124885383387042e+00
|
||||
run_forces: ! |2
|
||||
1 2.7152007593015330e+00 -3.8536192537578429e-01 3.1354344999384254e-01
|
||||
2 -2.4897116372602540e-01 -2.8919675101602169e+00 -1.3238660402923370e+00
|
||||
3 1.3593213034846334e-02 -8.4182906714495742e-02 1.4907269633475440e-02
|
||||
4 -8.0235611865635464e-02 1.7933539515371154e-02 -2.4193219048823125e-01
|
||||
5 -5.3961336352176992e-01 6.6392591500926279e-01 -7.0018006929538495e-02
|
||||
6 1.4953386837907496e+00 -3.8784793174634102e+00 -2.5571775970596695e+00
|
||||
7 -8.0769837746909878e-02 8.8768806869780859e-01 3.8075200194218226e+00
|
||||
8 -1.5603811387543487e+00 4.5308667010389820e+00 2.3676189013049012e+00
|
||||
9 1.6239587764628702e+00 -5.8163341281107650e+00 1.4245588122216029e+00
|
||||
10 -2.4316682667406447e-01 3.5280687601449534e-01 -2.3605538925181616e-01
|
||||
11 -9.0077248850469838e-01 1.0278090378673623e+00 -5.6223510465523951e-01
|
||||
12 2.8604610318238275e+00 -4.8095069188029732e-01 1.4303886549746336e+00
|
||||
13 -7.4616630252296673e-02 -9.0356764875037347e-03 -1.7768174528529643e-01
|
||||
14 -1.0548496969122974e+00 3.5774869428499362e-01 -9.5058666491324384e-02
|
||||
15 3.5598744828536261e-01 -2.0223949340616121e-01 -1.0135793725725744e+00
|
||||
16 -7.3568664239381787e-01 -5.1206998443041074e-01 1.9209403378171090e+00
|
||||
17 -2.4234397848414497e+00 6.1787783955631665e+00 -6.6468941012152927e+00
|
||||
18 3.2276197204398049e-01 4.7486535088235806e+00 -7.8459772098462928e+00
|
||||
19 2.0275949122801498e+00 -6.9075239741748373e-01 5.5364780787004264e+00
|
||||
20 -2.8990670018355376e+00 -3.9654413252180456e+00 4.0720800811883811e+00
|
||||
21 1.9107789317003225e+00 4.3524413619285580e+00 -8.9065797982185355e+00
|
||||
22 1.8377488179523636e+00 -5.5001193612254962e-01 5.9251664644971260e+00
|
||||
23 -4.1558841042105401e+00 -3.3976879903293571e+00 3.4762140942516306e+00
|
||||
24 -1.5922221502038949e+00 9.1889641028507310e+00 -5.0412554700332324e+00
|
||||
25 3.0927736271807826e+00 -2.9316124731510218e+00 3.4477314956609746e+00
|
||||
26 -2.0518020975751390e+00 -6.5022365249517664e+00 9.9964957264261278e-01
|
||||
27 -2.0380174094836576e+00 1.0050272902530462e+01 -3.6675987843756177e+00
|
||||
28 4.3477601819180736e+00 -4.2390736067799910e+00 3.5462558999706566e+00
|
||||
29 -1.9244624072727825e+00 -5.8204512161255186e+00 1.0285634443581056e-01
|
||||
1 2.7152010807518319e+00 -3.8536188636940699e-01 3.1354337234038632e-01
|
||||
2 -2.4897083733030104e-01 -2.8919673632271130e+00 -1.3238658475362453e+00
|
||||
3 1.3593214466126213e-02 -8.4182917109184560e-02 1.4907258816603656e-02
|
||||
4 -8.0235637798827614e-02 1.7933525460071195e-02 -2.4193222810604473e-01
|
||||
5 -5.3961324582195769e-01 6.6392584782552133e-01 -7.0018019491400713e-02
|
||||
6 1.4953387465335453e+00 -3.8784792806262463e+00 -2.5571774635369406e+00
|
||||
7 -8.0769671703076293e-02 8.8768806523312738e-01 3.8075203180997326e+00
|
||||
8 -1.5603813241221371e+00 4.5308666885548590e+00 2.3676187926920691e+00
|
||||
9 1.6239589455757477e+00 -5.8163341818601415e+00 1.4245592646288654e+00
|
||||
10 -2.4316679877747982e-01 3.5280684985647892e-01 -2.3605539061588857e-01
|
||||
11 -9.0077244172442339e-01 1.0278089379477175e+00 -5.6223516056203648e-01
|
||||
12 2.8604609693450369e+00 -4.8095083777723635e-01 1.4303887574054135e+00
|
||||
13 -7.4616528549175526e-02 -9.0356540094608841e-03 -1.7768180869229241e-01
|
||||
14 -1.0548496805927661e+00 3.5774878245474356e-01 -9.5058768610478572e-02
|
||||
15 3.5598739686631076e-01 -2.0223942626642880e-01 -1.0135794436823886e+00
|
||||
16 -7.3568676921972032e-01 -5.1206991071675689e-01 1.9209405241149369e+00
|
||||
17 -2.4234400044278375e+00 6.1787789161814715e+00 -6.6468943074050868e+00
|
||||
18 3.2276173054174467e-01 4.7486533962339097e+00 -7.8459769526839303e+00
|
||||
19 2.0275949129736563e+00 -6.9075224410191149e-01 5.5364780291928950e+00
|
||||
20 -2.8990671221750248e+00 -3.9654413870699146e+00 4.0720801433015072e+00
|
||||
21 1.9107790566261886e+00 4.3524413079063358e+00 -8.9065799565122319e+00
|
||||
22 1.8377488365213144e+00 -5.5001188045870275e-01 5.9251665097025450e+00
|
||||
23 -4.1558841112155758e+00 -3.3976880337940782e+00 3.4762140309963487e+00
|
||||
24 -1.5922223252062258e+00 9.1889638407893113e+00 -5.0412558832451690e+00
|
||||
25 3.0927734956849635e+00 -2.9316126403134000e+00 3.4477312010996917e+00
|
||||
26 -2.0518021060310283e+00 -6.5022365212527173e+00 9.9964951457887297e-01
|
||||
27 -2.0380173922157239e+00 1.0050272882438835e+01 -3.6675987678127715e+00
|
||||
28 4.3477603522306429e+00 -4.2390735586079700e+00 3.5462559483453724e+00
|
||||
29 -1.9244627412058333e+00 -5.8204513173217087e+00 1.0285633317766835e-01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 3 Aug 2022
|
||||
date_generated: Thu Sep 8 21:41:39 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:45 2025
|
||||
epsilon: 2e-13
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
@ -22,71 +22,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: -14.7083948637962
|
||||
init_coul: -14.708394893324188
|
||||
init_stress: ! |-
|
||||
-4.4682508269949750e-01 -8.6047516792273226e-01 -6.4553822845944708e-01 1.0922781028842514e-01 -7.4123017150187639e-02 1.7858412765344514e-01
|
||||
-4.4682508145361000e-01 -8.6047519202228184e-01 -6.4553821284872803e-01 1.0922784864888464e-01 -7.4123044171683805e-02 1.7858413983973540e-01
|
||||
init_forces: ! |2
|
||||
1 4.0718629303545417e-02 -8.6848345072482007e-03 1.2223950255874087e-02
|
||||
2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02
|
||||
3 -1.6299453906738564e-04 -1.6000675820772199e-03 6.5180434461624393e-04
|
||||
4 3.8377477242138914e-04 6.3347869304757444e-04 -5.7533088290839026e-03
|
||||
5 -7.6125430847795500e-03 1.2686934872739527e-02 -2.0153478530481024e-03
|
||||
6 3.8469079778974721e-02 -6.5217837001378190e-02 -6.0006366076055834e-02
|
||||
7 -7.7228837940251007e-03 7.3276071680954949e-03 7.0113285173821829e-02
|
||||
8 -2.9689373387361249e-02 7.0304584111449783e-02 4.8930705184739083e-02
|
||||
9 3.1439386239387052e-02 -9.6683921399452866e-02 2.4353520496461851e-02
|
||||
10 -4.7620906912803074e-03 7.6119024857069402e-03 -4.7156599507792189e-03
|
||||
11 -1.6681215502655784e-02 1.8797258567450001e-02 -1.2001962916228600e-02
|
||||
12 5.3106686222648157e-02 -1.6172060907788301e-02 2.8869902168035012e-02
|
||||
13 -3.3598200726315313e-03 2.1096486287416260e-03 -2.2262187405096292e-03
|
||||
14 -2.0775061858630935e-02 8.5438679055167797e-03 -8.3516353465867246e-04
|
||||
15 5.0159397668908118e-03 -1.7282027262685239e-03 -1.8726539463839696e-02
|
||||
16 -1.4987375069672539e-02 5.2138193624810848e-03 3.9381960411477526e-02
|
||||
17 -4.2162875036932647e-02 9.6684357122641090e-02 -1.2029503611875349e-01
|
||||
18 1.3721995660096516e-02 1.0609242960150758e-01 -1.5675756704096369e-01
|
||||
19 3.1573739741894577e-02 -1.9969735840308162e-02 9.9776249136363043e-02
|
||||
20 -5.3229166775010925e-02 -8.0176579593933817e-02 7.7642933948796178e-02
|
||||
21 3.6006059825720742e-02 9.1617292454743010e-02 -1.6995414461455080e-01
|
||||
22 2.9437216651728701e-02 -1.5715329965787339e-02 1.1148655631599073e-01
|
||||
23 -7.8603996380307795e-02 -6.2881183639271601e-02 7.0626713709282071e-02
|
||||
24 -2.9177736919177188e-02 1.9056323899062622e-01 -7.9400803870844916e-02
|
||||
25 5.5745168053398866e-02 -6.4691901344630195e-02 6.4895503807129745e-02
|
||||
26 -3.4790087336250719e-02 -1.3383428087909088e-01 1.4124296970789499e-02
|
||||
27 -4.0921791437594210e-02 2.0976461385522538e-01 -8.0511378552231033e-02
|
||||
28 7.9094841692925605e-02 -9.1920737966984523e-02 7.0131188951262580e-02
|
||||
29 -2.8350626818352681e-02 -1.1253496430752330e-01 6.0979008985069527e-03
|
||||
1 4.0718634018376887e-02 -8.6848371245956835e-03 1.2223955914514521e-02
|
||||
2 -1.7228772030731081e-03 -5.6139397469126842e-02 -2.6106974208302266e-02
|
||||
3 -1.6299421907541359e-04 -1.6000675394357690e-03 6.5180449741190710e-04
|
||||
4 3.8377552276079368e-04 6.3347894677449846e-04 -5.7533090339867855e-03
|
||||
5 -7.6125421960893764e-03 1.2686935291283334e-02 -2.0153486390081621e-03
|
||||
6 3.8469075948797934e-02 -6.5217844626277499e-02 -6.0006366302489261e-02
|
||||
7 -7.7228781394377295e-03 7.3276133083412867e-03 7.0113279456284941e-02
|
||||
8 -2.9689371726298239e-02 7.0304575289582893e-02 4.8930713078305058e-02
|
||||
9 3.1439385308596968e-02 -9.6683922877320055e-02 2.4353521742192765e-02
|
||||
10 -4.7620900494249122e-03 7.6119018020506151e-03 -4.7156608951566823e-03
|
||||
11 -1.6681215361741976e-02 1.8797257610595270e-02 -1.2001962243625597e-02
|
||||
12 5.3106687872213058e-02 -1.6172062113659954e-02 2.8869902179462219e-02
|
||||
13 -3.3598191334227030e-03 2.1096482097110424e-03 -2.2262189302184338e-03
|
||||
14 -2.0775064317182058e-02 8.5438686222847754e-03 -8.3516303704438957e-04
|
||||
15 5.0159394335500991e-03 -1.7282026345160064e-03 -1.8726540580977051e-02
|
||||
16 -1.4987380935485510e-02 5.2138275711977409e-03 3.9381960035891506e-02
|
||||
17 -4.2162873203343068e-02 9.6684368694427494e-02 -1.2029504408975074e-01
|
||||
18 1.3721992567922111e-02 1.0609243438110096e-01 -1.5675756806006366e-01
|
||||
19 3.1573737948118109e-02 -1.9969740262393839e-02 9.9776250170924743e-02
|
||||
20 -5.3229163776305245e-02 -8.0176578882805438e-02 7.7642931283657263e-02
|
||||
21 3.6006060507165483e-02 9.1617292410221374e-02 -1.6995414502083364e-01
|
||||
22 2.9437219593628956e-02 -1.5715329951508455e-02 1.1148655740230086e-01
|
||||
23 -7.8603998548548576e-02 -6.2881183978759247e-02 7.0626713019574169e-02
|
||||
24 -2.9177738844902101e-02 1.9056323704440467e-01 -7.9400806527012216e-02
|
||||
25 5.5745168896837421e-02 -6.4691899639640699e-02 6.4895508131006724e-02
|
||||
26 -3.4790087215282026e-02 -1.3383428015705134e-01 1.4124297006468035e-02
|
||||
27 -4.0921795688113702e-02 2.0976461270904501e-01 -8.0511377854991670e-02
|
||||
28 7.9094841446386496e-02 -9.1920738866404797e-02 7.0131189321193249e-02
|
||||
29 -2.8350628506628603e-02 -1.1253496576752539e-01 6.0979021842727105e-03
|
||||
run_vdwl: 0
|
||||
run_coul: -14.717834907673769
|
||||
run_coul: -14.717834985895742
|
||||
run_stress: ! |-
|
||||
-4.4852039779927888e-01 -8.6065450321623260e-01 -6.4453713992355122e-01 1.0854804314076144e-01 -7.5571991730931154e-02 1.7722268826576132e-01
|
||||
-4.4852041777697399e-01 -8.6065453534397474e-01 -6.4453719591107983e-01 1.0854804660826169e-01 -7.5572021498912414e-02 1.7722265435631135e-01
|
||||
run_forces: ! |2
|
||||
1 4.0736628521230313e-02 -8.6547654533287149e-03 1.2288478820629799e-02
|
||||
2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02
|
||||
3 -1.6447080669822618e-04 -1.6055851102309289e-03 6.5048400867261796e-04
|
||||
4 4.0247975645484936e-04 6.3247288372521011e-04 -5.7657529806321110e-03
|
||||
5 -7.5995742388226817e-03 1.2689743298797459e-02 -2.0266718929023856e-03
|
||||
6 3.8393754662575760e-02 -6.5134683094689644e-02 -5.9880842512765250e-02
|
||||
7 -7.6877886918894373e-03 7.2548677252569976e-03 6.9907685958524798e-02
|
||||
8 -2.9533970702740747e-02 7.0233113588337642e-02 4.8956067847706120e-02
|
||||
9 3.1396771688960518e-02 -9.6773345190941329e-02 2.4466213256827803e-02
|
||||
10 -4.7690225276792349e-03 7.6052630149667519e-03 -4.7330532074229695e-03
|
||||
11 -1.6678439647715954e-02 1.8807315842874456e-02 -1.1975746418129350e-02
|
||||
12 5.3105417458152039e-02 -1.6147559896694735e-02 2.8915738640526080e-02
|
||||
13 -3.3767965827751932e-03 2.0907733290088893e-03 -2.2311194293080337e-03
|
||||
14 -2.0781188434689027e-02 8.5652842919134182e-03 -8.2493642991144332e-04
|
||||
15 5.0465820851922846e-03 -1.7643242576956381e-03 -1.8783427500018771e-02
|
||||
16 -1.5003817197243835e-02 5.2083078180583369e-03 3.9382238153523007e-02
|
||||
17 -4.2185255608004735e-02 9.6842671020534940e-02 -1.2038011138082241e-01
|
||||
18 1.2902796770694119e-02 1.0524772571815993e-01 -1.5602710279661905e-01
|
||||
19 3.2199503093889435e-02 -1.9459534599638836e-02 9.9997352817517440e-02
|
||||
20 -5.3015228248040398e-02 -7.9815730400043194e-02 7.6665376831517168e-02
|
||||
21 3.6166184625483544e-02 9.1210563934803493e-02 -1.6989966047628491e-01
|
||||
22 2.9864665426751754e-02 -1.5346328185442293e-02 1.1157902108122958e-01
|
||||
23 -7.9174238360585653e-02 -6.2875810492694015e-02 7.0468389100587031e-02
|
||||
24 -2.9597987505448745e-02 1.9091673407267659e-01 -7.9730917009396746e-02
|
||||
25 5.6423750496706851e-02 -6.4609446175403873e-02 6.5504048625286360e-02
|
||||
26 -3.5020905937028085e-02 -1.3423141168457395e-01 1.3923918284055540e-02
|
||||
27 -4.1227230645270299e-02 2.1003030163502062e-01 -8.0241325665874122e-02
|
||||
28 7.9405197583642145e-02 -9.2021039102542751e-02 7.0103557758053658e-02
|
||||
29 -2.8376417873796106e-02 -1.1270986315500200e-01 5.8527090556668611e-03
|
||||
1 4.0736633695191621e-02 -8.6547643435140025e-03 1.2288477708997363e-02
|
||||
2 -1.8513939198346579e-03 -5.6185708630880384e-02 -2.6160608692348212e-02
|
||||
3 -1.6447073141133715e-04 -1.6055852578208906e-03 6.5048390883369915e-04
|
||||
4 4.0247971600246334e-04 6.3247280360572561e-04 -5.7657536381244528e-03
|
||||
5 -7.5995722617130754e-03 1.2689742187196125e-02 -2.0266719578309715e-03
|
||||
6 3.8393754574155677e-02 -6.5134682461710405e-02 -5.9880837321308680e-02
|
||||
7 -7.6877858853896348e-03 7.2548676272687065e-03 6.9907689680286905e-02
|
||||
8 -2.9533974074400761e-02 7.0233112809380174e-02 4.8956066999464809e-02
|
||||
9 3.1396776347282655e-02 -9.6773348823334271e-02 2.4466221431595492e-02
|
||||
10 -4.7690219578745514e-03 7.6052621714131708e-03 -4.7330532565843259e-03
|
||||
11 -1.6678439001586248e-02 1.8807314562953051e-02 -1.1975747370763250e-02
|
||||
12 5.3105417186298548e-02 -1.6147561924859961e-02 2.8915740984897780e-02
|
||||
13 -3.3767949919622565e-03 2.0907737483723183e-03 -2.2311203099064079e-03
|
||||
14 -2.0781188140923043e-02 8.5652855850628096e-03 -8.2493829726901289e-04
|
||||
15 5.0465815208257485e-03 -1.7643230054848998e-03 -1.8783429142291801e-02
|
||||
16 -1.5003819936268294e-02 5.2083103929015159e-03 3.9382242802521276e-02
|
||||
17 -4.2185260169176259e-02 9.6842679840010437e-02 -1.2038011513723561e-01
|
||||
18 1.2902792824208913e-02 1.0524772583380479e-01 -1.5602710012735402e-01
|
||||
19 3.2199499905992801e-02 -1.9459533501316906e-02 9.9997351439190446e-02
|
||||
20 -5.3015226740842074e-02 -7.9815729477043670e-02 7.6665377124962755e-02
|
||||
21 3.6166186974476246e-02 9.1210563308736559e-02 -1.6989966283924496e-01
|
||||
22 2.9864663203001868e-02 -1.5346327932995167e-02 1.1157902112595781e-01
|
||||
23 -7.9174236092266231e-02 -6.2875810378946406e-02 7.0468388978507518e-02
|
||||
24 -2.9597991194190792e-02 1.9091672630961540e-01 -7.9730927293711784e-02
|
||||
25 5.6423749485320945e-02 -6.4609447922590518e-02 6.5504045637940933e-02
|
||||
26 -3.5020907537198179e-02 -1.3423141228206154e-01 1.3923915905186414e-02
|
||||
27 -4.1227231008571660e-02 2.1003030114343696e-01 -8.0241325017128634e-02
|
||||
28 7.9405202222281188e-02 -9.2021037601743641e-02 7.0103558648730024e-02
|
||||
29 -2.8376424011429660e-02 -1.1270986477945520e-01 5.8527080240288881e-03
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:30 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:45 2025
|
||||
epsilon: 1e-13
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -33,71 +33,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.235242989762
|
||||
init_coul: 114.13138358010185
|
||||
init_coul: 114.13138250599218
|
||||
init_stress: ! |2-
|
||||
2.1551140289603964e+03 2.1531297597181838e+03 4.6224268583061594e+03 -7.5399507416514484e+02 1.8659551442944785e+01 6.7753821086444407e+02
|
||||
2.1551140289336217e+03 2.1531297588549655e+03 4.6224268571565490e+03 -7.5399507305440545e+02 1.8659551468600831e+01 6.7753821156661513e+02
|
||||
init_forces: ! |2
|
||||
1 -2.1016380354948158e+01 2.6961785557664524e+02 3.3338429823109425e+02
|
||||
2 1.5822912231522645e+02 1.2711045773465023e+02 -1.8785632356758191e+02
|
||||
3 -1.3530170284827557e+02 -3.8713572095630821e+02 -1.4564908156260313e+02
|
||||
4 -7.8363281359506205e+00 2.1760453823536059e+00 -5.9378543319326811e+00
|
||||
5 -2.9416336815195878e+00 -3.3161143331731791e+00 1.2025305271714011e+01
|
||||
6 -8.2993095821214786e+02 9.6044557870079154e+02 1.1474899697646276e+03
|
||||
7 5.7828212898947214e+01 -3.3555019956065917e+02 -1.7136025103150396e+03
|
||||
8 1.4278724057098458e+02 -1.0530389653126699e+02 4.0279744716730005e+02
|
||||
9 8.0982805377311450e+01 7.9758825988698021e+01 3.5169424193064100e+02
|
||||
10 5.3091482798676179e+02 -6.0996230942128796e+02 -1.8384019719823837e+02
|
||||
11 -3.3126808633877260e+00 -4.7549665706658537e+00 -1.0302167471844491e+01
|
||||
12 2.0709158396969688e+01 9.7697682816250477e+00 -6.3353098769230556e+00
|
||||
13 7.9282234480363947e+00 -3.1210246531914776e+00 -3.4426007406958159e-01
|
||||
14 -4.5709573859095318e+00 1.1642596874970981e+00 -8.8700617863544640e+00
|
||||
15 5.3785764937894137e-02 8.3655513176221206e+00 1.9471296006627532e+00
|
||||
16 4.6240562753242131e+02 -3.3111360939022404e+02 -1.1870498727021129e+03
|
||||
17 -4.5579534058865829e+02 3.2144019198467834e+02 1.1985160111733887e+03
|
||||
18 7.8833406562650621e-01 6.0999554252435724e+00 -8.9955874963728615e+00
|
||||
19 1.8462849171260798e+00 -1.3982659648562021e+00 6.2353855703795755e+00
|
||||
20 -3.1298223595149097e+00 -4.5665456163268878e+00 4.7511037952582154e+00
|
||||
21 -6.9535719808298694e+01 -7.6484212441331081e+01 2.1607515770563893e+02
|
||||
22 -1.0635913159992312e+02 -2.7019987848622574e+01 -1.6313649128816729e+02
|
||||
23 1.7538864954346764e+02 1.0405353910214299e+02 -5.2357140315307298e+01
|
||||
24 3.4875008778634452e+01 -2.0109952801221368e+02 1.0666644920377433e+02
|
||||
25 -1.4529091353043674e+02 2.0347045547091323e+01 -1.2117180395146300e+02
|
||||
26 1.0979686558409357e+02 1.8056746593108005e+02 1.3863047172801807e+01
|
||||
27 4.9268790999233929e+01 -2.1540598666832003e+02 8.6345383063447272e+01
|
||||
28 -1.7572634968463726e+02 7.2424826918876605e+01 -1.1807149075889181e+02
|
||||
29 1.2694498087382951e+02 1.4289100038945139e+02 3.1729223046173637e+01
|
||||
run_vdwl: 719.5828158723607
|
||||
run_coul: 114.22046093360304
|
||||
1 -2.1016380145475338e+01 2.6961785535835236e+02 3.3338429832172233e+02
|
||||
2 1.5822912241254352e+02 1.2711045782054207e+02 -1.8785632366167528e+02
|
||||
3 -1.3530170283532038e+02 -3.8713572095557885e+02 -1.4564908156256277e+02
|
||||
4 -7.8363281260708462e+00 2.1760453580318075e+00 -5.9378543428625896e+00
|
||||
5 -2.9416336296708052e+00 -3.3161143322489854e+00 1.2025305242442462e+01
|
||||
6 -8.2993095822456064e+02 9.6044557848518366e+02 1.1474899698157287e+03
|
||||
7 5.7828213034415057e+01 -3.3555019936046062e+02 -1.7136025104738253e+03
|
||||
8 1.4278724063732761e+02 -1.0530389674921167e+02 4.0279744745576852e+02
|
||||
9 8.0982805373276932e+01 7.9758825877973635e+01 3.5169424190137886e+02
|
||||
10 5.3091482800512642e+02 -6.0996230943716057e+02 -1.8384019722236121e+02
|
||||
11 -3.3126808499799769e+00 -4.7549666628158480e+00 -1.0302167415341376e+01
|
||||
12 2.0709158484139209e+01 9.7697683249308032e+00 -6.3353099523366412e+00
|
||||
13 7.9282234925607540e+00 -3.1210246857284734e+00 -3.4426007180399198e-01
|
||||
14 -4.5709575085728380e+00 1.1642597347007648e+00 -8.8700617739963317e+00
|
||||
15 5.3785763955374273e-02 8.3655513378422821e+00 1.9471295751203177e+00
|
||||
16 4.6240562726399475e+02 -3.3111360916249538e+02 -1.1870498728243017e+03
|
||||
17 -4.5579534049680848e+02 3.2144019246469247e+02 1.1985160109224621e+03
|
||||
18 7.8833397831292695e-01 6.0999555762249456e+00 -8.9955875491064337e+00
|
||||
19 1.8462848032583190e+00 -1.3982662778217210e+00 6.2353857408977760e+00
|
||||
20 -3.1298222740373904e+00 -4.5665454548723590e+00 4.7511037137647163e+00
|
||||
21 -6.9535720103078859e+01 -7.6484212602559367e+01 2.1607515781521693e+02
|
||||
22 -1.0635913150309382e+02 -2.7019987650141232e+01 -1.6313649114281023e+02
|
||||
23 1.7538864958562752e+02 1.0405353911087931e+02 -5.2357140394271731e+01
|
||||
24 3.4875008753058360e+01 -2.0109952842656458e+02 1.0666644902842464e+02
|
||||
25 -1.4529091350105105e+02 2.0347045762753218e+01 -1.2117180380784929e+02
|
||||
26 1.0979686554875600e+02 1.8056746594617326e+02 1.3863047284480034e+01
|
||||
27 4.9268791156138519e+01 -2.1540598689600051e+02 8.6345383174320119e+01
|
||||
28 -1.7572634975780903e+02 7.2424827106623709e+01 -1.1807149073506400e+02
|
||||
29 1.2694498066303854e+02 1.4289100038875591e+02 3.1729222938441033e+01
|
||||
run_vdwl: 719.5828158722326
|
||||
run_coul: 114.22046351108175
|
||||
run_stress: ! |2-
|
||||
2.1092358424448466e+03 2.1092549782135725e+03 4.3557355834206801e+03 -7.3297396482794727e+02 3.5809159695238378e+01 6.3889365386521877e+02
|
||||
2.1092358428231505e+03 2.1092549790136281e+03 4.3557355805413044e+03 -7.3297396308795419e+02 3.5809159125447614e+01 6.3889365590281113e+02
|
||||
run_forces: ! |2
|
||||
1 -1.7999958534597678e+01 2.6650220380633561e+02 3.2427411686661628e+02
|
||||
2 1.5295092956615622e+02 1.2285076834385553e+02 -1.8121178790064576e+02
|
||||
3 -1.3354657043336115e+02 -3.7932510262572384e+02 -1.4287738513245807e+02
|
||||
4 -7.8048800373320182e+00 2.1706108554518577e+00 -5.9279614855119700e+00
|
||||
5 -2.9268136066275927e+00 -3.2880101788622138e+00 1.1979386729076214e+01
|
||||
6 -8.0491590191159560e+02 9.1828131092160993e+02 1.0240065728834425e+03
|
||||
7 5.5420439185880127e+01 -3.1071126186649246e+02 -1.5707651477573208e+03
|
||||
8 1.3292010790971605e+02 -9.6771896026318842e+01 3.9141958093630365e+02
|
||||
9 7.8595882803289612e+01 7.6950477921529910e+01 3.4087971767238093e+02
|
||||
10 5.2095074851131176e+02 -5.9869413917988186e+02 -1.8152806260974813e+02
|
||||
11 -3.3197978395474737e+00 -4.7054865114182398e+00 -1.0251470734706650e+01
|
||||
12 2.0688464328993344e+01 9.7635793544853193e+00 -6.4620222708568908e+00
|
||||
13 7.8823384665156597e+00 -3.0863662741254583e+00 -3.4439935477699635e-01
|
||||
14 -4.5353744792099047e+00 1.1445572786244358e+00 -8.7536572508997814e+00
|
||||
15 3.5480058129770439e-02 8.3788943669261293e+00 1.9655235360789840e+00
|
||||
16 4.3399998826196747e+02 -3.1202397751523739e+02 -1.1115111691418194e+03
|
||||
17 -4.2725557800389646e+02 3.0215080370087367e+02 1.1231612727717761e+03
|
||||
18 7.3476448709364495e-01 6.0666117033030833e+00 -8.9345233278560006e+00
|
||||
19 1.8823942133877596e+00 -1.3809921215600505e+00 6.2441746349524756e+00
|
||||
20 -3.1167308010143540e+00 -4.5499285671859813e+00 4.6915550027239519e+00
|
||||
21 -6.8535262069478335e+01 -7.4719827733611808e+01 2.1212551579244735e+02
|
||||
22 -1.0473851837111761e+02 -2.6780591640507414e+01 -1.6017575358604219e+02
|
||||
23 1.7276488725236862e+02 1.0205150266569815e+02 -5.1364081581733082e+01
|
||||
24 3.6465655023295483e+01 -1.9972898972859414e+02 1.0715960155975262e+02
|
||||
25 -1.4605945814840032e+02 2.0226991934856777e+01 -1.2188220020391657e+02
|
||||
26 1.0897285166956409e+02 1.7931951853770977e+02 1.4080001820762044e+01
|
||||
27 4.8327647905239694e+01 -2.1153106394943887e+02 8.4231626849616404e+01
|
||||
28 -1.7244926873175294e+02 7.1003976576726402e+01 -1.1565182252674140e+02
|
||||
29 1.2461153332502221e+02 1.4043582595097195e+02 3.1422797809103873e+01
|
||||
1 -1.7999958380791306e+01 2.6650220380587473e+02 3.2427411674192888e+02
|
||||
2 1.5295092936493680e+02 1.2285076801643403e+02 -1.8121178786173914e+02
|
||||
3 -1.3354657044093230e+02 -3.7932510263856335e+02 -1.4287738513059912e+02
|
||||
4 -7.8048800617665304e+00 2.1706108403846045e+00 -5.9279615059171560e+00
|
||||
5 -2.9268135800027615e+00 -3.2880102304579992e+00 1.1979386721991322e+01
|
||||
6 -8.0491590184090478e+02 9.1828131089652027e+02 1.0240065729401883e+03
|
||||
7 5.5420439074593645e+01 -3.1071126164710131e+02 -1.5707651475269688e+03
|
||||
8 1.3292010784435587e+02 -9.6771896048163285e+01 3.9141958081074102e+02
|
||||
9 7.8595882851348676e+01 7.6950477894242482e+01 3.4087971760543707e+02
|
||||
10 5.2095074848522847e+02 -5.9869413915732684e+02 -1.8152806255072340e+02
|
||||
11 -3.3197977895310182e+00 -4.7054866323846030e+00 -1.0251470694846500e+01
|
||||
12 2.0688464386471662e+01 9.7635792966958750e+00 -6.4620220971543167e+00
|
||||
13 7.8823384516928074e+00 -3.0863662408814463e+00 -3.4439930875305880e-01
|
||||
14 -4.5353745914166801e+00 1.1445573312627424e+00 -8.7536572692452097e+00
|
||||
15 3.5480062523947482e-02 8.3788943924340877e+00 1.9655234994208499e+00
|
||||
16 4.3399998861439889e+02 -3.1202397779066166e+02 -1.1115111691276365e+03
|
||||
17 -4.2725557800603292e+02 3.0215080390641634e+02 1.1231612726760429e+03
|
||||
18 7.3476460593182658e-01 6.0666120987290721e+00 -8.9345233377249009e+00
|
||||
19 1.8823942120092447e+00 -1.3809922290313859e+00 6.2441745850144308e+00
|
||||
20 -3.1167307391742063e+00 -4.5499285419736664e+00 4.6915548851292037e+00
|
||||
21 -6.8535262256096658e+01 -7.4719827648838333e+01 2.1212551578910555e+02
|
||||
22 -1.0473851850882234e+02 -2.6780591710464364e+01 -1.6017575378434435e+02
|
||||
23 1.7276488740550658e+02 1.0205150278036142e+02 -5.1364081634198079e+01
|
||||
24 3.6465655032355158e+01 -1.9972898983398250e+02 1.0715960183847309e+02
|
||||
25 -1.4605945812572494e+02 2.0226992031469749e+01 -1.2188220026750665e+02
|
||||
26 1.0897285161428292e+02 1.7931951847543834e+02 1.4080001762903093e+01
|
||||
27 4.8327647934394562e+01 -2.1153106402644116e+02 8.4231626922959435e+01
|
||||
28 -1.7244926899990978e+02 7.1003976588064603e+01 -1.1565182245647188e+02
|
||||
29 1.2461153338107512e+02 1.4043582602194326e+02 3.1422797774493567e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:30 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:46 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -32,71 +32,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2376682271083
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |2-
|
||||
2.1566082477037544e+03 2.1560465705683437e+03 4.6266523185871292e+03 -7.5506869470747893e+02 1.8228310640240899e+01 6.7620190889309049e+02
|
||||
2.1566082473457259e+03 2.1560465689237185e+03 4.6266523185155984e+03 -7.5506869278264060e+02 1.8228309358050009e+01 6.7620190954879160e+02
|
||||
init_forces: ! |2
|
||||
1 -2.0618576329715882e+01 2.6955779863506183e+02 3.3303986612246177e+02
|
||||
2 1.5804320239294523e+02 1.2736070599415305e+02 -1.8761875184461772e+02
|
||||
3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02
|
||||
4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00
|
||||
5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01
|
||||
6 -8.3040738479261961e+02 9.6005827866151799e+02 1.1483437789333398e+03
|
||||
7 5.8120184369752721e+01 -3.3519870131481525e+02 -1.7141420791246412e+03
|
||||
8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02
|
||||
9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02
|
||||
10 5.3094587090036543e+02 -6.1005663167117950e+02 -1.8379407406291628e+02
|
||||
11 -3.2540494575394381e+00 -4.8802280554524984e+00 -1.0222965165012445e+01
|
||||
12 2.0387834497588738e+01 1.0150607935528891e+01 -6.4962468964832585e+00
|
||||
13 8.0249444857702752e+00 -3.2177035129569806e+00 -3.2677686930491739e-01
|
||||
14 -4.4397903764095217e+00 1.0429741769947383e+00 -8.8467620770238415e+00
|
||||
15 1.4976790740266646e-01 8.2844555629275103e+00 2.0022164608479041e+00
|
||||
16 4.6252785870571785e+02 -3.3138887519315688e+02 -1.1873830411971419e+03
|
||||
17 -4.5576456327344476e+02 3.2171257054896296e+02 1.1992024568604531e+03
|
||||
18 3.5432028581432073e-01 4.7662101903497645e+00 -7.8521692670502947e+00
|
||||
19 1.9902321875168241e+00 -7.2139080727842841e-01 5.5223705829260590e+00
|
||||
20 -2.9136025119292732e+00 -3.9877017530039880e+00 4.1255039841777368e+00
|
||||
21 -6.9665243307735707e+01 -7.7245374167664266e+01 2.1699117238671283e+02
|
||||
22 -1.0627535715937896e+02 -2.6762753812182048e+01 -1.6366208512284021e+02
|
||||
23 1.7552271027890595e+02 1.0442578941413250e+02 -5.2822834417408913e+01
|
||||
24 3.5023955186074303e+01 -2.0265342553456424e+02 1.0716468860726903e+02
|
||||
25 -1.4546285331946163e+02 2.0973095870198506e+01 -1.2144544041238520e+02
|
||||
26 1.0987370350605504e+02 1.8142217729793299e+02 1.3660133564527756e+01
|
||||
27 4.9789629338882591e+01 -2.1702104489195116e+02 8.7170152872148577e+01
|
||||
28 -1.7608383035284197e+02 7.3301761851485111e+01 -1.1852450980305292e+02
|
||||
29 1.2668895608425100e+02 1.4371758196584054e+02 3.1331338576767038e+01
|
||||
run_vdwl: 719.5714343155377
|
||||
run_coul: 225.9042691477477
|
||||
1 -2.0618576072288604e+01 2.6955779852712664e+02 3.3303986640306613e+02
|
||||
2 1.5804320249605678e+02 1.2736070594574902e+02 -1.8761875189109730e+02
|
||||
3 -1.3527534358268474e+02 -3.8712699689773996e+02 -1.4567473576238646e+02
|
||||
4 -7.9523001292702524e+00 2.1529963388249884e+00 -5.8368701645624768e+00
|
||||
5 -3.0582323960247502e+00 -3.3883799598848658e+00 1.2083018046161792e+01
|
||||
6 -8.3040738487620786e+02 9.6005827831667125e+02 1.1483437789747900e+03
|
||||
7 5.8120184626278572e+01 -3.3519870098585517e+02 -1.7141420794997412e+03
|
||||
8 1.4294529056608997e+02 -1.0473948615483350e+02 4.0227440624803495e+02
|
||||
9 8.0782666548139858e+01 7.9461688693518312e+01 3.5173823945317912e+02
|
||||
10 5.3094587092182337e+02 -6.1005663169782997e+02 -1.8379407411620008e+02
|
||||
11 -3.2540494557758493e+00 -4.8802281184284864e+00 -1.0222965113536924e+01
|
||||
12 2.0387834625117403e+01 1.0150607862591219e+01 -6.4962469144464325e+00
|
||||
13 8.0249445541970790e+00 -3.2177035388029473e+00 -3.2677688898906682e-01
|
||||
14 -4.4397905393911490e+00 1.0429742319092865e+00 -8.8467620345651863e+00
|
||||
15 1.4976787828081786e-01 8.2844556023254246e+00 2.0022164110561382e+00
|
||||
16 4.6252785833858411e+02 -3.3138887477464453e+02 -1.1873830412132650e+03
|
||||
17 -4.5576456320499972e+02 3.2171257114538400e+02 1.1992024564124476e+03
|
||||
18 3.5432006724934989e-01 4.7662103967433334e+00 -7.8521691940034106e+00
|
||||
19 1.9902320500302193e+00 -7.2139110636800086e-01 5.5223706419168632e+00
|
||||
20 -2.9136023177217769e+00 -3.9877016740502991e+00 4.1255038646646511e+00
|
||||
21 -6.9665243297635939e+01 -7.7245374138348851e+01 2.1699117237811117e+02
|
||||
22 -1.0627535698385013e+02 -2.6762753779671602e+01 -1.6366208504218307e+02
|
||||
23 1.7552271013916393e+02 1.0442578936016503e+02 -5.2822834495395860e+01
|
||||
24 3.5023955060225518e+01 -2.0265342560015588e+02 1.0716468842875388e+02
|
||||
25 -1.4546285328213651e+02 2.0973095943283887e+01 -1.2144544023730025e+02
|
||||
26 1.0987370350258651e+02 1.8142217730284472e+02 1.3660133551697632e+01
|
||||
27 4.9789629161495682e+01 -2.1702104496417445e+02 8.7170152904739140e+01
|
||||
28 -1.7608383038739618e+02 7.3301761828492275e+01 -1.1852450981678162e+02
|
||||
29 1.2668895599006467e+02 1.4371758189515859e+02 3.1331338665835656e+01
|
||||
run_vdwl: 719.5714343158579
|
||||
run_coul: 225.90427026196156
|
||||
run_stress: ! |2-
|
||||
2.1107000376249293e+03 2.1121506818905805e+03 4.3598676876880390e+03 -7.3407477695911439e+02 3.5368424794838099e+01 6.3752998026727164e+02
|
||||
2.1107000399865256e+03 2.1121506832316641e+03 4.3598676880769190e+03 -7.3407477734591203e+02 3.5368424695626281e+01 6.3752998042259128e+02
|
||||
run_forces: ! |2
|
||||
1 -1.7606252953481889e+01 2.6643882049802971e+02 3.2393419245585523e+02
|
||||
2 1.5276960786642002e+02 1.2310582328079646e+02 -1.8097790035072214e+02
|
||||
3 -1.3352077751880532e+02 -3.7931683705577746e+02 -1.4290297637700311e+02
|
||||
4 -7.9208284549050267e+00 2.1478477064551331e+00 -5.8261884661865864e+00
|
||||
5 -3.0434259068966933e+00 -3.3598884249995993e+00 1.2036985120619381e+01
|
||||
6 -8.0541313113836111e+02 9.1789625385894567e+02 1.0248072957584175e+03
|
||||
7 5.5714038030654166e+01 -3.1034952539775895e+02 -1.5712584075496775e+03
|
||||
8 1.3310127213682222e+02 -9.6223383131159139e+01 3.9089950954844187e+02
|
||||
9 7.8393524581744217e+01 7.6654619432607774e+01 3.4092253927940965e+02
|
||||
10 5.2097807339671249e+02 -5.9878505281797004e+02 -1.8147944927027896e+02
|
||||
11 -3.2607806728392306e+00 -4.8311039789426893e+00 -1.0171664807544021e+01
|
||||
12 2.0366459007319261e+01 1.0143701993244955e+01 -6.6251292626582101e+00
|
||||
13 7.9792436295382245e+00 -3.1830852851835849e+00 -3.2638612217084206e-01
|
||||
14 -4.4038504552635640e+00 1.0233417101199214e+00 -8.7296858424650310e+00
|
||||
15 1.3132923771369195e-01 8.2983878377543530e+00 2.0214571971589890e+00
|
||||
16 4.3411275535888331e+02 -3.1229238667270590e+02 -1.1118141266301659e+03
|
||||
17 -4.2721342178178230e+02 3.0241463055951266e+02 1.1238199760715595e+03
|
||||
18 2.9838884189958087e-01 4.7247977257304212e+00 -7.8003698477877208e+00
|
||||
19 2.0269953079575300e+00 -7.0026411368405606e-01 5.5351718359110240e+00
|
||||
20 -2.8986948593461075e+00 -3.9675640309799531e+00 4.0697933676307843e+00
|
||||
21 -6.8660187924841551e+01 -7.5471677470050565e+01 2.1302659122049695e+02
|
||||
22 -1.0464811106939686e+02 -2.6524410939730384e+01 -1.6069139111994346e+02
|
||||
23 1.7288784788886190e+02 1.0241550621228672e+02 -5.1825367716889822e+01
|
||||
24 3.6620147798049850e+01 -2.0126087082687755e+02 1.0765575689523214e+02
|
||||
25 -1.4622314526116523e+02 2.0851582226527505e+01 -1.2215092296867101e+02
|
||||
26 1.0903609104386310e+02 1.8015263715915256e+02 1.3874301048850125e+01
|
||||
27 4.8838949755146118e+01 -2.1313338007884275e+02 8.5042914156751607e+01
|
||||
28 -1.7278635474909387e+02 7.1874889653604811e+01 -1.1608943768632795e+02
|
||||
29 1.2434423886459305e+02 1.4125659036989407e+02 3.1022920062157464e+01
|
||||
1 -1.7606252899784000e+01 2.6643882080019773e+02 3.2393419247317132e+02
|
||||
2 1.5276960758557627e+02 1.2310582318670886e+02 -1.8097790025750498e+02
|
||||
3 -1.3352077753182033e+02 -3.7931683706905466e+02 -1.4290297636377878e+02
|
||||
4 -7.9208284560770643e+00 2.1478477118764276e+00 -5.8261884836953310e+00
|
||||
5 -3.0434259150158978e+00 -3.3598884857066369e+00 1.2036985119602535e+01
|
||||
6 -8.0541313114776779e+02 9.1789625374824539e+02 1.0248072958761716e+03
|
||||
7 5.5714037706122319e+01 -3.1034952523537243e+02 -1.5712584074229114e+03
|
||||
8 1.3310127201925812e+02 -9.6223383197930644e+01 3.9089950926899570e+02
|
||||
9 7.8393524689752894e+01 7.6654619487781005e+01 3.4092253917783830e+02
|
||||
10 5.2097807335754078e+02 -5.9878505280032186e+02 -1.8147944916845117e+02
|
||||
11 -3.2607806026475710e+00 -4.8311041180284455e+00 -1.0171664760493066e+01
|
||||
12 2.0366459105937459e+01 1.0143701791010624e+01 -6.6251288616768838e+00
|
||||
13 7.9792436109104985e+00 -3.1830852306147643e+00 -3.2638606963376449e-01
|
||||
14 -4.4038505968708979e+00 1.0233417700431640e+00 -8.7296858283542189e+00
|
||||
15 1.3132925245247976e-01 8.2983878783521998e+00 2.0214571469430389e+00
|
||||
16 4.3411275589616099e+02 -3.1229238696083985e+02 -1.1118141265840325e+03
|
||||
17 -4.2721342191541123e+02 3.0241463079604239e+02 1.1238199757843281e+03
|
||||
18 2.9838900378368510e-01 4.7247978417562813e+00 -7.8003698653895199e+00
|
||||
19 2.0269953315134286e+00 -7.0026420832225944e-01 5.5351717436619792e+00
|
||||
20 -2.8986947561939105e+00 -3.9675639057675482e+00 4.0697931779426479e+00
|
||||
21 -6.8660187835343450e+01 -7.5471677546092593e+01 2.1302659112208414e+02
|
||||
22 -1.0464811125105095e+02 -2.6524411036743306e+01 -1.6069139121747133e+02
|
||||
23 1.7288784801936390e+02 1.0241550631103456e+02 -5.1825367615634491e+01
|
||||
24 3.6620147841975133e+01 -2.0126087070838580e+02 1.0765575698488250e+02
|
||||
25 -1.4622314526012002e+02 2.0851582116856825e+01 -1.2215092296456989e+02
|
||||
26 1.0903609100575143e+02 1.8015263709901433e+02 1.3874301042252652e+01
|
||||
27 4.8838949713222135e+01 -2.1313338006586451e+02 8.5042914160939205e+01
|
||||
28 -1.7278635490488006e+02 7.1874889598985860e+01 -1.1608943771986159e+02
|
||||
29 1.2434423893366213e+02 1.4125659043113990e+02 3.1022920104644964e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:31 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:46 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -32,71 +32,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2517059890541
|
||||
init_coul: 225.82721698807558
|
||||
init_coul: 225.82721618991718
|
||||
init_stress: ! |2-
|
||||
2.1566095140225407e+03 2.1560531047871550e+03 4.6266529346629231e+03 -7.5506782023875098e+02 1.8227031486011814e+01 6.7620037626351427e+02
|
||||
2.1566095136645035e+03 2.1560531031424903e+03 4.6266529345913887e+03 -7.5506781831386502e+02 1.8227030203788807e+01 6.7620037691923278e+02
|
||||
init_forces: ! |2
|
||||
1 -2.0618375130558434e+01 2.6955833530855466e+02 3.3303969217340159e+02
|
||||
2 1.5804319667410343e+02 1.2736063749701505e+02 -1.8761878332809007e+02
|
||||
3 -1.3527534327452082e+02 -3.8712699889306765e+02 -1.4567473541283516e+02
|
||||
4 -7.9523020937332145e+00 2.1529967565619841e+00 -5.8368758916679502e+00
|
||||
5 -3.0582453012424673e+00 -3.3883641997031209e+00 1.2083016433405959e+01
|
||||
6 -8.3040735327463381e+02 9.6005818925924541e+02 1.1483437199143220e+03
|
||||
7 5.8120182391362604e+01 -3.3519868013524564e+02 -1.7141419883490710e+03
|
||||
8 1.4294525310442253e+02 -1.0473937787456271e+02 4.0227446196005928e+02
|
||||
9 8.0782705227829098e+01 7.9461550705663228e+01 3.5173827311707942e+02
|
||||
10 5.3094586512938429e+02 -6.1005662327714640e+02 -1.8379407965488210e+02
|
||||
11 -3.2540715001197329e+00 -4.8802154133127029e+00 -1.0222990103856123e+01
|
||||
12 2.0388091279691828e+01 1.0150742284371928e+01 -6.4963533021206388e+00
|
||||
13 8.0249486509371852e+00 -3.2177003422982953e+00 -3.2678482165656081e-01
|
||||
14 -4.4398053722661910e+00 1.0429912334197720e+00 -8.8467749777691118e+00
|
||||
15 1.4978591163820745e-01 8.2844603475763012e+00 2.0021859378857072e+00
|
||||
16 4.6252784115967779e+02 -3.3138889992711017e+02 -1.1873829936309260e+03
|
||||
17 -4.5576462080568979e+02 3.2171271713877371e+02 1.1992022990962453e+03
|
||||
18 3.5418447523262098e-01 4.7666949639274225e+00 -7.8523510617495518e+00
|
||||
19 1.9902669093510341e+00 -7.2139165150241802e-01 5.5224966895600796e+00
|
||||
20 -2.9136759658601492e+00 -3.9878080918312104e+00 4.1255862946782385e+00
|
||||
21 -6.9665038123089730e+01 -7.7245640085768130e+01 2.1699095792275619e+02
|
||||
22 -1.0627531397934399e+02 -2.6762767335557303e+01 -1.6366194454774143e+02
|
||||
23 1.7552261656840875e+02 1.0442570566366339e+02 -5.2822753610757431e+01
|
||||
24 3.5023928655461376e+01 -2.0265317699265404e+02 1.0716459660762018e+02
|
||||
25 -1.4546278074057798e+02 2.0973026312212113e+01 -1.2144535936063421e+02
|
||||
26 1.0987365505522544e+02 1.8142202910841047e+02 1.3660160528887058e+01
|
||||
27 4.9789244542272257e+01 -2.1702149788720484e+02 8.7170398842712999e+01
|
||||
28 -1.7608374165795001e+02 7.3301639426416060e+01 -1.1852441664190688e+02
|
||||
29 1.2668890148458790e+02 1.4371742610115308e+02 3.1331339177050701e+01
|
||||
run_vdwl: 719.585473929458
|
||||
run_coul: 225.90963664376727
|
||||
1 -2.0618374873124981e+01 2.6955833520061680e+02 3.3303969245401265e+02
|
||||
2 1.5804319677721745e+02 1.2736063744860988e+02 -1.8761878337457082e+02
|
||||
3 -1.3527534325731179e+02 -3.8712699889037606e+02 -1.4567473540482658e+02
|
||||
4 -7.9523020583961985e+00 2.1529967651947293e+00 -5.8368759007499804e+00
|
||||
5 -3.0582452399218472e+00 -3.3883641883510149e+00 1.2083016390387261e+01
|
||||
6 -8.3040735335822387e+02 9.6005818891439071e+02 1.1483437199557729e+03
|
||||
7 5.8120182647894559e+01 -3.3519867980627771e+02 -1.7141419887241800e+03
|
||||
8 1.4294525329451588e+02 -1.0473937839444382e+02 4.0227446252391093e+02
|
||||
9 8.0782705176091000e+01 7.9461550613619693e+01 3.5173827310951168e+02
|
||||
10 5.3094586515084234e+02 -6.1005662330379687e+02 -1.8379407970816717e+02
|
||||
11 -3.2540714983561037e+00 -4.8802154762901866e+00 -1.0222990052379380e+01
|
||||
12 2.0388091407223520e+01 1.0150742211432522e+01 -6.4963533200842463e+00
|
||||
13 8.0249487193656126e+00 -3.2177003681448753e+00 -3.2678484134117786e-01
|
||||
14 -4.4398055352516907e+00 1.0429912883356249e+00 -8.8467749353094494e+00
|
||||
15 1.4978588251566613e-01 8.2844603869751534e+00 2.0021858880927597e+00
|
||||
16 4.6252784079253536e+02 -3.3138889950858777e+02 -1.1873829936470497e+03
|
||||
17 -4.5576462073724309e+02 3.2171271773520903e+02 1.1992022986482284e+03
|
||||
18 3.5418425666245767e-01 4.7666951703258995e+00 -7.8523509887009304e+00
|
||||
19 1.9902667718611620e+00 -7.2139195059909689e-01 5.5224967485522916e+00
|
||||
20 -2.9136757716480388e+00 -3.9878080128756448e+00 4.1255861751623124e+00
|
||||
21 -6.9665038112989762e+01 -7.7245640056452046e+01 2.1699095791415436e+02
|
||||
22 -1.0627531380381097e+02 -2.6762767303046090e+01 -1.6366194446708229e+02
|
||||
23 1.7552261642866338e+02 1.0442570560969460e+02 -5.2822753688746225e+01
|
||||
24 3.5023928529609591e+01 -2.0265317705824728e+02 1.0716459642910080e+02
|
||||
25 -1.4546278070325198e+02 2.0973026385299228e+01 -1.2144535918554510e+02
|
||||
26 1.0987365505175684e+02 1.8142202911332237e+02 1.3660160516056630e+01
|
||||
27 4.9789244364881085e+01 -2.1702149795942984e+02 8.7170398875304372e+01
|
||||
28 -1.7608374169250507e+02 7.3301639403422683e+01 -1.1852441665563592e+02
|
||||
29 1.2668890139039934e+02 1.4371742603046945e+02 3.1331339266121432e+01
|
||||
run_vdwl: 719.5854739297774
|
||||
run_coul: 225.9096377580073
|
||||
run_stress: ! |2-
|
||||
2.1107013146571121e+03 2.1121572221710703e+03 4.3598683263365974e+03 -7.3407390071038674e+02 3.5367145460328587e+01 6.3752844341643333e+02
|
||||
2.1107013170187556e+03 2.1121572235121798e+03 4.3598683267254892e+03 -7.3407390109718574e+02 3.5367145361116286e+01 6.3752844357175695e+02
|
||||
run_forces: ! |2
|
||||
1 -1.7606055793393171e+01 2.6643935099262779e+02 3.2393402010887354e+02
|
||||
2 1.5276960494717764e+02 1.2310575703384730e+02 -1.8097793541016156e+02
|
||||
3 -1.3352077573971147e+02 -3.7931683487102111e+02 -1.4290297422528761e+02
|
||||
4 -7.9208304353082282e+00 2.1478481864988788e+00 -5.8261942086603211e+00
|
||||
5 -3.0434387827624612e+00 -3.3598726165527566e+00 1.2036983538075097e+01
|
||||
6 -8.0541310203093474e+02 9.1789616741207783e+02 1.0248072437178089e+03
|
||||
7 5.5714036467952724e+01 -3.1034950575816862e+02 -1.5712583256521220e+03
|
||||
8 1.3310123814282730e+02 -9.6223277979433377e+01 3.9089956606601993e+02
|
||||
9 7.8393563724263217e+01 7.6654480508424001e+01 3.4092257442256783e+02
|
||||
10 5.2097806632858817e+02 -5.9878504283496500e+02 -1.8147945456506989e+02
|
||||
11 -3.2608027724119415e+00 -4.8310912973888067e+00 -1.0171689840917328e+01
|
||||
12 2.0366715817043328e+01 1.0143836304830934e+01 -6.6252355441543065e+00
|
||||
13 7.9792477260910202e+00 -3.1830821722479046e+00 -3.2639407011034843e-01
|
||||
14 -4.4038656508124987e+00 1.0233587992910147e+00 -8.7296987337467264e+00
|
||||
15 1.3134728922889097e-01 8.2983926079762504e+00 2.0214265339551494e+00
|
||||
16 4.3411273981160394e+02 -3.1229241317770021e+02 -1.1118140840917993e+03
|
||||
17 -4.2721348151894750e+02 3.0241477933278958e+02 1.1238198230533415e+03
|
||||
18 2.9825165541799303e-01 4.7252817193329726e+00 -7.8005504652810282e+00
|
||||
19 2.0270309050263218e+00 -7.0026441756918356e-01 5.5352981991292163e+00
|
||||
20 -2.8987680088461030e+00 -3.9676699587294721e+00 4.0698743299353559e+00
|
||||
21 -6.8659983985932712e+01 -7.5471945897983176e+01 2.1302638174453821e+02
|
||||
22 -1.0464806958302354e+02 -2.6524424425698260e+01 -1.6069125397667364e+02
|
||||
23 1.7288775729997960e+02 1.0241542469963436e+02 -5.1825288429969127e+01
|
||||
24 3.6620120726235598e+01 -2.0126062686016724e+02 1.0765566655466355e+02
|
||||
25 -1.4622307462281736e+02 2.0851513204518042e+01 -1.2215084349640854e+02
|
||||
26 1.0903604505607386e+02 1.8015249320354400e+02 1.3874328113432986e+01
|
||||
27 4.8838567422422287e+01 -2.1313383578292778e+02 8.5043163212886967e+01
|
||||
28 -1.7278626932978099e+02 7.1874768952726413e+01 -1.1608934721076707e+02
|
||||
29 1.2434418493475097e+02 1.4125643509243335e+02 3.1022920325900511e+01
|
||||
1 -1.7606055739692945e+01 2.6643935129480445e+02 3.2393402012618964e+02
|
||||
2 1.5276960466632650e+02 1.2310575693975710e+02 -1.8097793531694134e+02
|
||||
3 -1.3352077575272719e+02 -3.7931683488429974e+02 -1.4290297421206333e+02
|
||||
4 -7.9208304364802782e+00 2.1478481919203061e+00 -5.8261942261694770e+00
|
||||
5 -3.0434387908818668e+00 -3.3598726772612433e+00 1.2036983537058255e+01
|
||||
6 -8.0541310204033812e+02 9.1789616730137243e+02 1.0248072438355716e+03
|
||||
7 5.5714036143413324e+01 -3.1034950559577914e+02 -1.5712583255253571e+03
|
||||
8 1.3310123802526155e+02 -9.6223278046208534e+01 3.9089956578656313e+02
|
||||
9 7.8393563832274651e+01 7.6654480563598568e+01 3.4092257432099450e+02
|
||||
10 5.2097806628941055e+02 -5.9878504281731080e+02 -1.8147945446323797e+02
|
||||
11 -3.2608027022186241e+00 -4.8310914364778670e+00 -1.0171689793865269e+01
|
||||
12 2.0366715915664088e+01 1.0143836102591848e+01 -6.6252351431634535e+00
|
||||
13 7.9792477074627284e+00 -3.1830821176777384e+00 -3.2639401757201669e-01
|
||||
14 -4.4038657924232298e+00 1.0233588592156857e+00 -8.7296987196356568e+00
|
||||
15 1.3134730396803010e-01 8.2983926485750494e+00 2.0214264837380047e+00
|
||||
16 4.3411274034889476e+02 -3.1229241346583979e+02 -1.1118140840456631e+03
|
||||
17 -4.2721348165258013e+02 3.0241477956932357e+02 1.1238198227661023e+03
|
||||
18 2.9825181730587108e-01 4.7252818353615123e+00 -7.8005504828832430e+00
|
||||
19 2.0270309285827985e+00 -7.0026451220962016e-01 5.5352981068780149e+00
|
||||
20 -2.8987679056914031e+00 -3.9676698335140346e+00 4.0698741402426846e+00
|
||||
21 -6.8659983896431186e+01 -7.5471945974025203e+01 2.1302638164612094e+02
|
||||
22 -1.0464806976468059e+02 -2.6524424522713410e+01 -1.6069125407420273e+02
|
||||
23 1.7288775743048214e+02 1.0241542479838272e+02 -5.1825288328710464e+01
|
||||
24 3.6620120770161208e+01 -2.0126062674167258e+02 1.0765566664431563e+02
|
||||
25 -1.4622307462177139e+02 2.0851513094844659e+01 -1.2215084349230699e+02
|
||||
26 1.0903604501796127e+02 1.8015249314340437e+02 1.3874328106835449e+01
|
||||
27 4.8838567380497508e+01 -2.1313383576995190e+02 8.5043163217075772e+01
|
||||
28 -1.7278626948557317e+02 7.1874768898106581e+01 -1.1608934724430306e+02
|
||||
29 1.2434418500382377e+02 1.4125643515368282e+02 3.1022920368389450e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:31 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:47 2025
|
||||
epsilon: 5e-12
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -29,71 +29,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 33.57606713236488
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |2-
|
||||
5.9211603405333648e+01 4.0166225670894562e+01 1.1428417351092986e+02 -1.8313117752935337e+01 -1.5970189115215223e+00 2.9609285520207152e+01
|
||||
5.9211603047305182e+01 4.0166224026268551e+01 1.1428417343939573e+02 -1.8313115828095569e+01 -1.5970201937139228e+00 2.9609286175909567e+01
|
||||
init_forces: ! |2
|
||||
1 1.9726788406673605e+00 1.0652535652948396e+01 1.3504242515573146e+01
|
||||
2 5.9773554334964372e+00 2.2287085690115060e+00 -8.6410574819335615e+00
|
||||
3 -5.1991415679059401e+00 -1.5203289042087629e+01 -5.9044115757630102e+00
|
||||
4 -8.6150302859409689e-01 2.1648551835245883e-01 -7.9748934348230849e-01
|
||||
5 -7.9126880707378877e-01 2.4641783621046168e-01 1.0690021515207444e+00
|
||||
6 -2.5264578929753505e+01 2.6116861149676456e+01 2.8273832156642243e+01
|
||||
7 1.2314278279956967e+00 -8.6226295120228080e+00 -4.6794392926611458e+01
|
||||
8 1.6863352306080546e+00 1.7590680606507785e+00 1.5499622725845988e+01
|
||||
9 4.5421231315027599e+00 -2.6637115989636873e+00 1.4335406988187017e+01
|
||||
10 1.7709036473478072e+01 -2.0756353611823592e+01 -6.3344811863875039e+00
|
||||
11 -1.1210234555117795e+00 4.5868476830247717e-01 -1.4838452052499236e+00
|
||||
12 4.0274749481960992e+00 2.6063340543437809e-02 1.0062809493318754e+00
|
||||
13 7.3593448104370440e-01 -3.2875162543583508e-01 -1.9280646663463022e-01
|
||||
14 -1.3854959051982552e+00 4.2491540436132436e-01 -9.6019804306733969e-01
|
||||
15 3.4468603912102214e-01 6.4897992793865145e-01 -7.1535707304713181e-01
|
||||
16 1.3836279378850588e+01 -1.1205640656509287e+01 -3.4017907187670978e+01
|
||||
17 -1.6294795201745742e+01 1.5780089411819709e+01 3.0498575844195784e+01
|
||||
18 3.5889848850238026e-01 4.7755637971175693e+00 -7.8622343417737861e+00
|
||||
19 1.9902632601712587e+00 -7.2102508842746027e-01 5.5212240875813068e+00
|
||||
20 -2.9131566582016259e+00 -3.9872319889513359e+00 4.1251981344187270e+00
|
||||
21 -1.0013067903099848e+00 1.0112963705900986e+00 5.6449708719791114e-01
|
||||
22 -2.7314857986849690e+00 -1.6700841396423489e+00 -1.2132480667919039e+00
|
||||
23 3.3192469323902469e+00 1.0710473212385865e+00 1.1503896265996594e+00
|
||||
24 9.6210412804661694e-02 3.7639343310396045e-01 -2.6029675458685475e-01
|
||||
25 -3.2435074278288627e+00 -1.9205389375894191e+00 -1.8821086306204449e+00
|
||||
26 2.5878276817981161e+00 1.2909510839916682e+00 1.5325899086187420e+00
|
||||
27 -7.3960207868523087e-02 5.6121978624344637e-01 -1.2623365917105417e-02
|
||||
28 -3.0389850853623903e+00 -1.0653687847256605e+00 -1.4404940729751226e+00
|
||||
29 3.5044303034130113e+00 4.9934355407807918e-01 1.4320895467999217e+00
|
||||
run_vdwl: 33.5584908471932
|
||||
run_coul: 225.7770113097391
|
||||
1 1.9726790980947033e+00 1.0652535545013077e+01 1.3504242796177490e+01
|
||||
2 5.9773555366079769e+00 2.2287085206074941e+00 -8.6410575284131692e+00
|
||||
3 -5.1991415506972887e+00 -1.5203289039396038e+01 -5.9044115677546198e+00
|
||||
4 -8.6150299325792212e-01 2.1648552698499901e-01 -7.9748935256412390e-01
|
||||
5 -7.9126874575462558e-01 2.4641784756229837e-01 1.0690021085030734e+00
|
||||
6 -2.5264579013341709e+01 2.6116860804829912e+01 2.8273832198092364e+01
|
||||
7 1.2314280845215497e+00 -8.6226291830625872e+00 -4.6794393301711345e+01
|
||||
8 1.6863354206969308e+00 1.7590675407820076e+00 1.5499623289684218e+01
|
||||
9 4.5421230797658838e+00 -2.6637116910050329e+00 1.4335406980619386e+01
|
||||
10 1.7709036494935766e+01 -2.0756353638473630e+01 -6.3344812396712484e+00
|
||||
11 -1.1210234537481918e+00 4.5868470532649019e-01 -1.4838451537744011e+00
|
||||
12 4.0274750757247606e+00 2.6063267605764072e-02 1.0062809313686965e+00
|
||||
13 7.3593454947050752e-01 -3.2875165128180184e-01 -1.9280648631877967e-01
|
||||
14 -1.3854960681798811e+00 4.2491545927587260e-01 -9.6019800060868044e-01
|
||||
15 3.4468600999917315e-01 6.4897996733656538e-01 -7.1535712283889652e-01
|
||||
16 1.3836279011716826e+01 -1.1205640237996887e+01 -3.4017907203794259e+01
|
||||
17 -1.6294795133300632e+01 1.5780090008240865e+01 3.0498575396189867e+01
|
||||
18 3.5889826993741103e-01 4.7755640035111382e+00 -7.8622342687269056e+00
|
||||
19 1.9902631226846537e+00 -7.2102538751703127e-01 5.5212241465721137e+00
|
||||
20 -2.9131564639941301e+00 -3.9872319099976483e+00 4.1251980149056369e+00
|
||||
21 -1.0013067802102289e+00 1.0112963999055016e+00 5.6449707859623788e-01
|
||||
22 -2.7314856231561380e+00 -1.6700841071319057e+00 -1.2132479861346830e+00
|
||||
23 3.3192467926482241e+00 1.0710472672711198e+00 1.1503895486127216e+00
|
||||
24 9.6210286955886973e-02 3.7639336751229535e-01 -2.6029693310200208e-01
|
||||
25 -3.2435073905037344e+00 -1.9205388645040387e+00 -1.8821084555354850e+00
|
||||
26 2.5878276783296030e+00 1.2909510889033884e+00 1.5325898957886182e+00
|
||||
27 -7.3960385255438799e-02 5.6121971402015691e-01 -1.2623333326537617e-02
|
||||
28 -3.0389851199166178e+00 -1.0653688077184871e+00 -1.4404940867038225e+00
|
||||
29 3.5044302092266770e+00 4.9934348339613061e-01 1.4320896358685391e+00
|
||||
run_vdwl: 33.55849084719144
|
||||
run_coul: 225.77700969311957
|
||||
run_stress: ! |2-
|
||||
5.9318609074982867e+01 4.0244984094007023e+01 1.1385149722834394e+02 -1.8219387751229995e+01 -1.6182523439558310e+00 2.9608187931460801e+01
|
||||
5.9318608254271417e+01 4.0244982419615603e+01 1.1385149515163019e+02 -1.8219387491977127e+01 -1.6182534648821878e+00 2.9608187113674774e+01
|
||||
run_forces: ! |2
|
||||
1 1.9941631636975010e+00 1.0650000684935266e+01 1.3472050603168622e+01
|
||||
2 5.9615069361026451e+00 2.2287481753133509e+00 -8.6067155317437365e+00
|
||||
3 -5.2156666176542084e+00 -1.5200519141339001e+01 -5.9060201736048876e+00
|
||||
4 -8.5650430266661115e-01 2.1467560402123012e-01 -7.9642990297995886e-01
|
||||
5 -7.8974876621859913e-01 2.4731562242461655e-01 1.0659816952066479e+00
|
||||
6 -2.5131719428898087e+01 2.5986004659684586e+01 2.7977615769396468e+01
|
||||
7 1.2247737200447046e+00 -8.5762898753750427e+00 -4.6394312514102459e+01
|
||||
8 1.5323210524330655e+00 1.8970809967615174e+00 1.5452207978927772e+01
|
||||
9 4.5345717300282766e+00 -2.6917367916829367e+00 1.4300904699003521e+01
|
||||
10 1.7751634044818271e+01 -2.0801062755734964e+01 -6.3615036674671828e+00
|
||||
11 -1.1181099347755763e+00 4.6613095235213881e-01 -1.4706091348634840e+00
|
||||
12 4.0270620167728017e+00 2.3684550739822206e-02 9.9716798664451156e-01
|
||||
13 7.3183942204439101e-01 -3.2694006266497339e-01 -1.9251578553427381e-01
|
||||
14 -1.3828548061558315e+00 4.2419625893105700e-01 -9.5062905509627738e-01
|
||||
15 3.4465601517600214e-01 6.4862546146597011e-01 -7.1576927367010723e-01
|
||||
16 1.3835904950234164e+01 -1.1223159094460197e+01 -3.4044781104235447e+01
|
||||
17 -1.6299825697714304e+01 1.5810517258049423e+01 3.0515417686143010e+01
|
||||
18 3.0832295055671816e-01 4.7246558311627709e+00 -7.8245245390966804e+00
|
||||
19 2.0279486272993985e+00 -6.9091092406051247e-01 5.5369630920505433e+00
|
||||
20 -2.8995611730878585e+00 -3.9660205695096002e+00 4.0720718152794246e+00
|
||||
21 -1.0267884224934809e+00 9.8689036081831660e-01 6.0941024711925795e-01
|
||||
22 -2.7453809513833103e+00 -1.6688629915181326e+00 -1.2405524426395249e+00
|
||||
23 3.3590135638195915e+00 1.0931732197129398e+00 1.1322570891338859e+00
|
||||
24 1.4320574915899606e-01 2.7113716516426656e-01 -1.8391002694607936e-01
|
||||
25 -3.3473499296060023e+00 -1.9092738678449872e+00 -1.9684524669119252e+00
|
||||
26 2.6462771458999281e+00 1.3871238044011456e+00 1.5458960140681610e+00
|
||||
27 -5.3628000212604277e-02 5.2237692232631916e-01 1.0640734096643623e-02
|
||||
28 -3.0812319702194437e+00 -1.0503967385745230e+00 -1.4703180316186621e+00
|
||||
29 3.5251689129994657e+00 5.2283528450012740e-01 1.4384582402721926e+00
|
||||
1 1.9941634708100373e+00 1.0650000772245773e+01 1.3472050625421502e+01
|
||||
2 5.9615071546448055e+00 2.2287483781896786e+00 -8.6067150759858393e+00
|
||||
3 -5.2156666129340099e+00 -1.5200519155256455e+01 -5.9060201883695012e+00
|
||||
4 -8.5650432624355621e-01 2.1467561866537765e-01 -7.9642990673474123e-01
|
||||
5 -7.8974868992406988e-01 2.4731553833995543e-01 1.0659817361008577e+00
|
||||
6 -2.5131719571037404e+01 2.5986004659270264e+01 2.7977615854692260e+01
|
||||
7 1.2247738607694632e+00 -8.5762900782951377e+00 -4.6394312626790352e+01
|
||||
8 1.5323209079109417e+00 1.8970810708167354e+00 1.5452207947523673e+01
|
||||
9 4.5345721582559460e+00 -2.6917367972695199e+00 1.4300905006707763e+01
|
||||
10 1.7751634078878830e+01 -2.0801062801276061e+01 -6.3615036527933952e+00
|
||||
11 -1.1181098784013750e+00 4.6613084940979055e-01 -1.4706091566837143e+00
|
||||
12 4.0270618281977466e+00 2.3684397602055783e-02 9.9716826526821722e-01
|
||||
13 7.3183944009104973e-01 -3.2694005484276800e-01 -1.9251581965470455e-01
|
||||
14 -1.3828547560031119e+00 4.2419633439041982e-01 -9.5062916042278689e-01
|
||||
15 3.4465590778951810e-01 6.4862550928774576e-01 -7.1576930384386062e-01
|
||||
16 1.3835904922987854e+01 -1.1223158959618148e+01 -3.4044780990198134e+01
|
||||
17 -1.6299825953399043e+01 1.5810517705057816e+01 3.0515417529229836e+01
|
||||
18 3.0832283853181780e-01 4.7246557509621070e+00 -7.8245244130913481e+00
|
||||
19 2.0279486535140521e+00 -6.9091077369592813e-01 5.5369629677367440e+00
|
||||
20 -2.8995612584057104e+00 -3.9660205992507493e+00 4.0720718400442308e+00
|
||||
21 -1.0267883212668734e+00 9.8689032981839853e-01 6.0941012990224352e-01
|
||||
22 -2.7453812172084620e+00 -1.6688630258045813e+00 -1.2405524483715684e+00
|
||||
23 3.3590138459052223e+00 1.0931732845552025e+00 1.1322571061629019e+00
|
||||
24 1.4320558615683621e-01 2.7113688373798639e-01 -1.8391044154742808e-01
|
||||
25 -3.3473498750451389e+00 -1.9092739762945774e+00 -1.9684526927750656e+00
|
||||
26 2.6462769697612867e+00 1.3871237112640276e+00 1.5458958789914856e+00
|
||||
27 -5.3628024882882763e-02 5.2237688715315567e-01 1.0640774152182092e-02
|
||||
28 -3.0812319742949272e+00 -1.0503967405530867e+00 -1.4703180724331539e+00
|
||||
29 3.5251688348411685e+00 5.2283528139051394e-01 1.4384582877616745e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:31 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:47 2025
|
||||
epsilon: 5e-12
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -28,71 +28,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 33.576067132253726
|
||||
init_coul: 225.82198492718214
|
||||
init_coul: 225.82198412904248
|
||||
init_stress: ! |2-
|
||||
5.9211688629696447e+01 4.0166280880541898e+01 1.1428424401931358e+02 -1.8313080159092728e+01 -1.5969900580111622e+00 2.9609283108833711e+01
|
||||
5.9211688271667967e+01 4.0166279235915887e+01 1.1428424394777946e+02 -1.8313078234252952e+01 -1.5969913402035560e+00 2.9609283764536126e+01
|
||||
init_forces: ! |2
|
||||
1 1.9726740147580804e+00 1.0652531659861362e+01 1.3504248172557730e+01
|
||||
2 5.9773602492569164e+00 2.2287125320106509e+00 -8.6410631499464188e+00
|
||||
3 -5.1991414959353373e+00 -1.5203289005835016e+01 -5.9044115960705881e+00
|
||||
4 -8.6150307748528110e-01 2.1648553205859727e-01 -7.9748937817185817e-01
|
||||
5 -7.9126882000440735e-01 2.4641781633959928e-01 1.0690022175461449e+00
|
||||
6 -2.5264580724564013e+01 2.6116863396808451e+01 2.8273835660819689e+01
|
||||
7 1.2314280089827911e+00 -8.6226304403607514e+00 -4.6794397558084093e+01
|
||||
8 1.6863346543947078e+00 1.7590647349855144e+00 1.5499614929876426e+01
|
||||
9 4.5421251603000430e+00 -2.6637094138245394e+00 1.4335415966318056e+01
|
||||
10 1.7709036586690491e+01 -2.0756353909058802e+01 -6.3344814364551230e+00
|
||||
11 -1.1210234074847216e+00 4.5868488726975076e-01 -1.4838450100485934e+00
|
||||
12 4.0274745340259415e+00 2.6062821309100061e-02 1.0062814525109602e+00
|
||||
13 7.3593520603638674e-01 -3.2875191223545214e-01 -1.9280648026091876e-01
|
||||
14 -1.3854961965868833e+00 4.2491546365504651e-01 -9.6019879873191283e-01
|
||||
15 3.4468601968712520e-01 6.4898067467888376e-01 -7.1535680693535542e-01
|
||||
16 1.3836280712089227e+01 -1.1205641586252435e+01 -3.4017910724794326e+01
|
||||
17 -1.6294796534984382e+01 1.5780090341562858e+01 3.0498579381319132e+01
|
||||
18 3.5889662829809099e-01 4.7755567744484901e+00 -7.8622106608475955e+00
|
||||
19 1.9902513692089541e+00 -7.2103269562052419e-01 5.5212096820301451e+00
|
||||
20 -2.9131429070350321e+00 -3.9872173590891928e+00 4.1251888590436980e+00
|
||||
21 -1.0013137248539186e+00 1.0112880465190266e+00 5.6452115340294706e-01
|
||||
22 -2.7314974294364940e+00 -1.6700869582449092e+00 -1.2132663141449032e+00
|
||||
23 3.3192654976857052e+00 1.0710584639122191e+00 1.1503838077476223e+00
|
||||
24 9.6215247702178708e-02 3.7637149851243928e-01 -2.6028432346533548e-01
|
||||
25 -3.2435237609040151e+00 -1.9205363082009956e+00 -1.8821223615301559e+00
|
||||
26 2.5878391799757514e+00 1.2909703891947659e+00 1.5325912084069340e+00
|
||||
27 -7.3956233348773326e-02 5.6119583726967459e-01 -1.2614616590367472e-02
|
||||
28 -3.0390030269285795e+00 -1.0653610742593265e+00 -1.4405062124128989e+00
|
||||
29 3.5044442704594507e+00 4.9935979258551688e-01 1.4320929369109603e+00
|
||||
run_vdwl: 33.558490831880036
|
||||
run_coul: 225.7771452988714
|
||||
1 1.9726742721854240e+00 1.0652531551926042e+01 1.3504248453162075e+01
|
||||
2 5.9773603523684562e+00 2.2287124836066390e+00 -8.6410631964260265e+00
|
||||
3 -5.1991414787266859e+00 -1.5203289003143425e+01 -5.9044115880621986e+00
|
||||
4 -8.6150304214910634e-01 2.1648554069113746e-01 -7.9748938725367358e-01
|
||||
5 -7.9126875868524416e-01 2.4641782769143597e-01 1.0690021745284737e+00
|
||||
6 -2.5264580808152218e+01 2.6116863051961907e+01 2.8273835702269810e+01
|
||||
7 1.2314282655086441e+00 -8.6226301114005306e+00 -4.6794397933183980e+01
|
||||
8 1.6863348444835840e+00 1.7590642151167435e+00 1.5499615493714655e+01
|
||||
9 4.5421251085631678e+00 -2.6637095058658851e+00 1.4335415958750424e+01
|
||||
10 1.7709036608148185e+01 -2.0756353935708841e+01 -6.3344814897388684e+00
|
||||
11 -1.1210234057211339e+00 4.5868482429376378e-01 -1.4838449585730709e+00
|
||||
12 4.0274746615546029e+00 2.6062748371426546e-02 1.0062814345477817e+00
|
||||
13 7.3593527446318985e-01 -3.2875193808141889e-01 -1.9280649994506832e-01
|
||||
14 -1.3854963595685090e+00 4.2491551856959475e-01 -9.6019875627325357e-01
|
||||
15 3.4468599056527643e-01 6.4898071407679769e-01 -7.1535685672711991e-01
|
||||
16 1.3836280344955465e+01 -1.1205641167740032e+01 -3.4017910740917607e+01
|
||||
17 -1.6294796466539271e+01 1.5780090937984014e+01 3.0498578933313215e+01
|
||||
18 3.5889640973312176e-01 4.7755569808420590e+00 -7.8622105878007149e+00
|
||||
19 1.9902512317223491e+00 -7.2103299471009519e-01 5.5212097410209529e+00
|
||||
20 -2.9131427128275362e+00 -3.9872172801355052e+00 4.1251887395306071e+00
|
||||
21 -1.0013137147541624e+00 1.0112880758344294e+00 5.6452114480127380e-01
|
||||
22 -2.7314972539076630e+00 -1.6700869257344664e+00 -1.2132662334876818e+00
|
||||
23 3.3192653579436824e+00 1.0710584099447524e+00 1.1503837297606849e+00
|
||||
24 9.6215121853403987e-02 3.7637143292077418e-01 -2.6028450198048281e-01
|
||||
25 -3.2435237235788872e+00 -1.9205362351156152e+00 -1.8821221864451960e+00
|
||||
26 2.5878391765072388e+00 1.2909703941064861e+00 1.5325911955768101e+00
|
||||
27 -7.3956410735689038e-02 5.6119576504638513e-01 -1.2614583999799783e-02
|
||||
28 -3.0390030614828070e+00 -1.0653610972521530e+00 -1.4405062261415988e+00
|
||||
29 3.5044441762731164e+00 4.9935972190356831e-01 1.4320930259795777e+00
|
||||
run_vdwl: 33.558490831878274
|
||||
run_coul: 225.7771436822518
|
||||
run_stress: ! |2-
|
||||
5.9318694590157293e+01 4.0245039362292594e+01 1.1385156765039514e+02 -1.8219350091906414e+01 -1.6182231844537791e+00 2.9608185748066493e+01
|
||||
5.9318693769445673e+01 4.0245037687901139e+01 1.1385156557368163e+02 -1.8219349832653418e+01 -1.6182243053803405e+00 2.9608184930280679e+01
|
||||
run_forces: ! |2
|
||||
1 1.9941583445500541e+00 1.0649996690661112e+01 1.3472056233511076e+01
|
||||
2 5.9615117454681377e+00 2.2287521404759656e+00 -8.6067211725789026e+00
|
||||
3 -5.2156665461235123e+00 -1.5200519105833209e+01 -5.9060201943564250e+00
|
||||
4 -8.5650435136305259e-01 2.1467561761716761e-01 -7.9642993761578673e-01
|
||||
5 -7.8974877912822949e-01 2.4731560255324003e-01 1.0659817610927536e+00
|
||||
6 -2.5131721214349827e+01 2.5986006896085879e+01 2.7977619238514130e+01
|
||||
7 1.2247738998688775e+00 -8.5762907982730994e+00 -4.6394317103246919e+01
|
||||
8 1.5323204697282506e+00 1.8970776926872086e+00 1.5452200202313781e+01
|
||||
9 4.5345737553907686e+00 -2.6917346214849411e+00 1.4300913650443380e+01
|
||||
10 1.7751634160176028e+01 -2.0801063053683041e+01 -6.3615039161390463e+00
|
||||
11 -1.1181098871154973e+00 4.6613107034408707e-01 -1.4706089412881032e+00
|
||||
12 4.0270616042036114e+00 2.3684029991971927e-02 9.9716848274135450e-01
|
||||
13 7.3184014521470775e-01 -3.2694034729675597e-01 -1.9251579896825166e-01
|
||||
14 -1.3828550956903727e+00 4.2419631679791647e-01 -9.5062980566218691e-01
|
||||
15 3.4465599411287540e-01 6.4862620898726508e-01 -7.1576900578883151e-01
|
||||
16 1.3835906281530111e+01 -1.1223160024710380e+01 -3.4044784637788382e+01
|
||||
17 -1.6299827029057823e+01 1.5810518188484121e+01 3.0515421219843752e+01
|
||||
18 3.0832132803014145e-01 4.7246490491427302e+00 -7.8245009680307209e+00
|
||||
19 2.0279366624321074e+00 -6.9091859982026804e-01 5.5369486354360218e+00
|
||||
20 -2.8995475857688628e+00 -3.9660061116565428e+00 4.0720627011004176e+00
|
||||
21 -1.0267953934370697e+00 9.8688206518157773e-01 6.0943433583458395e-01
|
||||
22 -2.7453926384567495e+00 -1.6688658452486340e+00 -1.2405707132356283e+00
|
||||
23 3.3590322218108639e+00 1.0931843691344434e+00 1.1322512710249235e+00
|
||||
24 1.4321068546133889e-01 2.7111509919871768e-01 -1.8389748519619820e-01
|
||||
25 -3.3473664463738184e+00 -1.9092712464570885e+00 -1.9684663561954765e+00
|
||||
26 2.6462887262711479e+00 1.3871432488873980e+00 1.5458973615009040e+00
|
||||
27 -5.3623975004379987e-02 5.2235291955679120e-01 1.0649466026253135e-02
|
||||
28 -3.0812499785043896e+00 -1.0503890106081664e+00 -1.4703301915288831e+00
|
||||
29 3.5251828961245724e+00 5.2285155928452565e-01 1.4384616682364129e+00
|
||||
1 1.9941586516626064e+00 1.0649996777971687e+01 1.3472056255763970e+01
|
||||
2 5.9615119640102989e+00 2.2287523433522884e+00 -8.6067207168210054e+00
|
||||
3 -5.2156665414033361e+00 -1.5200519119750719e+01 -5.9060202091210652e+00
|
||||
4 -8.5650437493999110e-01 2.1467563226131314e-01 -7.9642994137056566e-01
|
||||
5 -7.8974870283370047e-01 2.4731551846857791e-01 1.0659818019869669e+00
|
||||
6 -2.5131721356489020e+01 2.5986006895671462e+01 2.7977619323810163e+01
|
||||
7 1.2247740405936458e+00 -8.5762910011932263e+00 -4.6394317215934947e+01
|
||||
8 1.5323203252059765e+00 1.8970777667425467e+00 1.5452200170909544e+01
|
||||
9 4.5345741836184441e+00 -2.6917346270715168e+00 1.4300913958147662e+01
|
||||
10 1.7751634194236587e+01 -2.0801063099224145e+01 -6.3615039014652570e+00
|
||||
11 -1.1181098307412971e+00 4.6613096740173715e-01 -1.4706089631083354e+00
|
||||
12 4.0270614156285580e+00 2.3683876854205442e-02 9.9716876136504662e-01
|
||||
13 7.3184016326136758e-01 -3.2694033947455070e-01 -1.9251583308868175e-01
|
||||
14 -1.3828550455376472e+00 4.2419639225727923e-01 -9.5062991098868388e-01
|
||||
15 3.4465588672639130e-01 6.4862625680904284e-01 -7.1576903596258301e-01
|
||||
16 1.3835906254283826e+01 -1.1223159889868384e+01 -3.4044784523751147e+01
|
||||
17 -1.6299827284742605e+01 1.5810518635492576e+01 3.0515421062930656e+01
|
||||
18 3.0832121600519158e-01 4.7246489689420388e+00 -7.8245008420253939e+00
|
||||
19 2.0279366886467791e+00 -6.9091844945567882e-01 5.5369485111222341e+00
|
||||
20 -2.8995476710866814e+00 -3.9660061413976693e+00 4.0720627258652149e+00
|
||||
21 -1.0267952922104855e+00 9.8688203418163578e-01 6.0943421861763758e-01
|
||||
22 -2.7453929042819381e+00 -1.6688658795350935e+00 -1.2405707189677295e+00
|
||||
23 3.3590325038965556e+00 1.0931844339767403e+00 1.1322512880539288e+00
|
||||
24 1.4321052245917326e-01 2.7111481777259749e-01 -1.8389789979761420e-01
|
||||
25 -3.3473663918128569e+00 -1.9092713549066949e+00 -1.9684665820585383e+00
|
||||
26 2.6462885501324145e+00 1.3871431557501357e+00 1.5458972264242177e+00
|
||||
27 -5.3623999674782485e-02 5.2235288438360150e-01 1.0649506081727683e-02
|
||||
28 -3.0812499825797985e+00 -1.0503890125867619e+00 -1.4703302323433225e+00
|
||||
29 3.5251828179663263e+00 5.2285155617497026e-01 1.4384617157259063e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:32 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:48 2025
|
||||
epsilon: 1e-13
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -30,71 +30,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2346094132226
|
||||
init_coul: 114.13138358010185
|
||||
init_coul: 114.13138250599218
|
||||
init_stress: ! |2-
|
||||
2.1551147134940634e+03 2.1531310043019439e+03 4.6224274905057619e+03 -7.5399489040253616e+02 1.8659601917152798e+01 6.7753815264542743e+02
|
||||
2.1551147134672865e+03 2.1531310034387252e+03 4.6224274893561569e+03 -7.5399488929179472e+02 1.8659601942809406e+01 6.7753815334759747e+02
|
||||
init_forces: ! |2
|
||||
1 -2.1016398613902432e+01 2.6961779624733612e+02 3.3338430266934483e+02
|
||||
2 1.5822912217103132e+02 1.2711045735801059e+02 -1.8785632296895872e+02
|
||||
3 -1.3530169474253765e+02 -3.8713571710725029e+02 -1.4564908007934187e+02
|
||||
4 -7.8363271298941575e+00 2.1760460115294813e+00 -5.9378537512323213e+00
|
||||
5 -2.9416332391210940e+00 -3.3161141337674049e+00 1.2025305475901273e+01
|
||||
6 -8.2993095351386967e+02 9.6044557435048569e+02 1.1474899755372073e+03
|
||||
7 5.7828224243858998e+01 -3.3555018633851938e+02 -1.7136025039914462e+03
|
||||
8 1.4278724016527929e+02 -1.0530389425667126e+02 4.0279744396738505e+02
|
||||
9 8.0982805438763322e+01 7.9758825468674118e+01 3.5169424198884144e+02
|
||||
10 5.3091483100762991e+02 -6.0996228497863081e+02 -1.8384019943386130e+02
|
||||
11 -3.3126807717484699e+00 -4.7549652275666920e+00 -1.0302167711930355e+01
|
||||
12 2.0709153033166174e+01 9.7697672523470089e+00 -6.3353019731541398e+00
|
||||
13 7.9282218135476130e+00 -3.1210248953367650e+00 -3.4425991897618957e-01
|
||||
14 -4.5709573285079044e+00 1.1642595497841777e+00 -8.8700619757017858e+00
|
||||
15 5.3785979101786764e-02 8.3655504435943691e+00 1.9471305801234779e+00
|
||||
16 4.6240562060257622e+02 -3.3111358855132767e+02 -1.1870498719446668e+03
|
||||
17 -4.5579535313967983e+02 3.2144023226543231e+02 1.1985160014499788e+03
|
||||
18 7.8834015726373985e-01 6.0999277042620061e+00 -8.9956148397839950e+00
|
||||
19 1.8462853741375946e+00 -1.3982669968851122e+00 6.2353852312560640e+00
|
||||
20 -3.1298217011514065e+00 -4.5665466358399378e+00 4.7511026917118233e+00
|
||||
21 -6.9535713582295315e+01 -7.6484217222184697e+01 2.1607515198697774e+02
|
||||
22 -1.0635913033712905e+02 -2.7019987046677663e+01 -1.6313649104476522e+02
|
||||
23 1.7538864888155865e+02 1.0405353808910958e+02 -5.2357141196585268e+01
|
||||
24 3.4874995649520713e+01 -2.0109952696022702e+02 1.0666645814253336e+02
|
||||
25 -1.4529091403440106e+02 2.0347045058129897e+01 -1.2117180305854629e+02
|
||||
26 1.0979686532462689e+02 1.8056746518909861e+02 1.3863047317934335e+01
|
||||
27 4.9268806410294808e+01 -2.1540599247253076e+02 8.6345394352289631e+01
|
||||
28 -1.7572634941651745e+02 7.2424827092422973e+01 -1.1807149055311780e+02
|
||||
29 1.2694498129839906e+02 1.4289100074319830e+02 3.1729223050582846e+01
|
||||
run_vdwl: 719.5821825909827
|
||||
run_coul: 114.22046093328994
|
||||
1 -2.1016398404429612e+01 2.6961779602904318e+02 3.3338430275997291e+02
|
||||
2 1.5822912226834845e+02 1.2711045744390243e+02 -1.8785632306305209e+02
|
||||
3 -1.3530169472958241e+02 -3.8713571710652104e+02 -1.4564908007930157e+02
|
||||
4 -7.8363271200143840e+00 2.1760459872076825e+00 -5.9378537621622307e+00
|
||||
5 -2.9416331872723109e+00 -3.3161141328432109e+00 1.2025305446629725e+01
|
||||
6 -8.2993095352628245e+02 9.6044557413487792e+02 1.1474899755883082e+03
|
||||
7 5.7828224379326841e+01 -3.3555018613832090e+02 -1.7136025041502323e+03
|
||||
8 1.4278724023162232e+02 -1.0530389447461596e+02 4.0279744425585335e+02
|
||||
9 8.0982805434728789e+01 7.9758825357949775e+01 3.5169424195957930e+02
|
||||
10 5.3091483102599420e+02 -6.0996228499450319e+02 -1.8384019945798414e+02
|
||||
11 -3.3126807583407198e+00 -4.7549653197166863e+00 -1.0302167655427240e+01
|
||||
12 2.0709153120335696e+01 9.7697672956527644e+00 -6.3353020485677245e+00
|
||||
13 7.9282218580719714e+00 -3.1210249278737612e+00 -3.4425991671060008e-01
|
||||
14 -4.5709574511712114e+00 1.1642595969878449e+00 -8.8700619633436535e+00
|
||||
15 5.3785978119266671e-02 8.3655504638145288e+00 1.9471305545810438e+00
|
||||
16 4.6240562033414960e+02 -3.3111358832359906e+02 -1.1870498720668554e+03
|
||||
17 -4.5579535304783019e+02 3.2144023274544656e+02 1.1985160011990529e+03
|
||||
18 7.8834006995016004e-01 6.0999278552433820e+00 -8.9956148925175672e+00
|
||||
19 1.8462852602698345e+00 -1.3982673098506304e+00 6.2353854017742636e+00
|
||||
20 -3.1298216156738881e+00 -4.5665464743854089e+00 4.7511026102183260e+00
|
||||
21 -6.9535713877075494e+01 -7.6484217383412982e+01 2.1607515209655571e+02
|
||||
22 -1.0635913024029975e+02 -2.7019986848196325e+01 -1.6313649089940819e+02
|
||||
23 1.7538864892371836e+02 1.0405353809784599e+02 -5.2357141275549701e+01
|
||||
24 3.4874995623944599e+01 -2.0109952737457795e+02 1.0666645796718369e+02
|
||||
25 -1.4529091400501537e+02 2.0347045273791796e+01 -1.2117180291493250e+02
|
||||
26 1.0979686528928934e+02 1.8056746520419199e+02 1.3863047429612564e+01
|
||||
27 4.9268806567199384e+01 -2.1540599270021121e+02 8.6345394463162506e+01
|
||||
28 -1.7572634948968928e+02 7.2424827280170049e+01 -1.1807149052929000e+02
|
||||
29 1.2694498108760808e+02 1.4289100074250274e+02 3.1729222942850246e+01
|
||||
run_vdwl: 719.5821825908552
|
||||
run_coul: 114.2204635107687
|
||||
run_stress: ! |2-
|
||||
2.1092365278604757e+03 2.1092562238992905e+03 4.3557362167859274e+03 -7.3297378125979174e+02 3.5809210720302019e+01 6.3889359742297256e+02
|
||||
2.1092365282387818e+03 2.1092562246993507e+03 4.3557362139065481e+03 -7.3297377951979615e+02 3.5809210150508790e+01 6.3889359946057016e+02
|
||||
run_forces: ! |2
|
||||
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|
||||
2 1.5295092923808676e+02 1.2285076783763247e+02 -1.8121178707516731e+02
|
||||
3 -1.3354656249637318e+02 -3.7932509933974711e+02 -1.4287738387056390e+02
|
||||
4 -7.8048790297285642e+00 2.1706114840405877e+00 -5.9279609030334095e+00
|
||||
5 -2.9268131635616554e+00 -3.2880099796300217e+00 1.1979386932830135e+01
|
||||
6 -8.0491589746575914e+02 9.1828130665248409e+02 1.0240065785464715e+03
|
||||
7 5.5420450565848100e+01 -3.1071124842289993e+02 -1.5707651414266074e+03
|
||||
8 1.3292010751075108e+02 -9.6771893693832965e+01 3.9141957796318582e+02
|
||||
9 7.8595882859054669e+01 7.6950477392458978e+01 3.4087971770628661e+02
|
||||
10 5.2095075173973555e+02 -5.9869411490228333e+02 -1.8152806493246885e+02
|
||||
11 -3.3197977465493196e+00 -4.7054851664261221e+00 -1.0251470969374971e+01
|
||||
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|
||||
13 7.8823368297445500e+00 -3.0863665172264012e+00 -3.4439919934134849e-01
|
||||
14 -4.5353744206869901e+00 1.1445571399747621e+00 -8.7536574362789690e+00
|
||||
15 3.5480277352423921e-02 8.3788934945421687e+00 1.9655245153074883e+00
|
||||
16 4.3399998139824589e+02 -3.1202395678463461e+02 -1.1115111684886247e+03
|
||||
17 -4.2725559058443753e+02 3.0215084395331075e+02 1.1231612629143822e+03
|
||||
18 7.3477058251652871e-01 6.0665840717787463e+00 -8.9345505420506512e+00
|
||||
19 1.8823946690469171e+00 -1.3809931600694831e+00 6.2441742942936029e+00
|
||||
20 -3.1167301433533106e+00 -4.5499295900321144e+00 4.6915538986974976e+00
|
||||
21 -6.8535255881466938e+01 -7.4719832523112046e+01 2.1212551009011275e+02
|
||||
22 -1.0473851712676519e+02 -2.6780590837238236e+01 -1.6017575336875876e+02
|
||||
23 1.7276488662375942e+02 1.0205150167752677e+02 -5.1364082478756941e+01
|
||||
24 3.6465641878783920e+01 -1.9972898876781122e+02 1.0715961077911943e+02
|
||||
25 -1.4605945867011229e+02 2.0226991446903675e+01 -1.2188219933329994e+02
|
||||
26 1.0897285140810953e+02 1.7931951778135391e+02 1.4080001959532630e+01
|
||||
27 4.8327663219873052e+01 -2.1153106977158239e+02 8.4231637985952958e+01
|
||||
28 -1.7244926837014603e+02 7.1003976713177565e+01 -1.1565182225882279e+02
|
||||
29 1.2461153376272446e+02 1.4043582633119530e+02 3.1422797813860065e+01
|
||||
1 -1.7999976272324332e+01 2.6650214515136116e+02 3.2427412113191832e+02
|
||||
2 1.5295092903686643e+02 1.2285076751021037e+02 -1.8121178703625961e+02
|
||||
3 -1.3354656250394567e+02 -3.7932509935259043e+02 -1.4287738386870637e+02
|
||||
4 -7.8048790541631217e+00 2.1706114689733464e+00 -5.9279609234386266e+00
|
||||
5 -2.9268131369368242e+00 -3.2880100312258107e+00 1.1979386925745237e+01
|
||||
6 -8.0491589739506787e+02 9.1828130662739341e+02 1.0240065786032169e+03
|
||||
7 5.5420450454561475e+01 -3.1071124820350849e+02 -1.5707651411962540e+03
|
||||
8 1.3292010744539004e+02 -9.6771893715676242e+01 3.9141957783762280e+02
|
||||
9 7.8595882907113662e+01 7.6950477365171508e+01 3.4087971763934223e+02
|
||||
10 5.2095075171365215e+02 -5.9869411487972877e+02 -1.8152806487344412e+02
|
||||
11 -3.3197976965328562e+00 -4.7054852873924720e+00 -1.0251470929514799e+01
|
||||
12 2.0688459018919215e+01 9.7635782705395453e+00 -6.4620141997850151e+00
|
||||
13 7.8823368149218069e+00 -3.0863664839824390e+00 -3.4439915331740856e-01
|
||||
14 -4.5353745328937514e+00 1.1445571926130675e+00 -8.7536574546243813e+00
|
||||
15 3.5480281746605141e-02 8.3788935200501236e+00 1.9655244786493498e+00
|
||||
16 4.3399998175067662e+02 -3.1202395706005984e+02 -1.1115111684744434e+03
|
||||
17 -4.2725559058657336e+02 3.0215084415885434e+02 1.1231612628186492e+03
|
||||
18 7.3477070135471689e-01 6.0665844672047280e+00 -8.9345505519195587e+00
|
||||
19 1.8823946676684051e+00 -1.3809932675408092e+00 6.2441742443555679e+00
|
||||
20 -3.1167300815131731e+00 -4.5499295648198039e+00 4.6915537811027548e+00
|
||||
21 -6.8535256068090433e+01 -7.4719832438341200e+01 2.1212551008677042e+02
|
||||
22 -1.0473851726446867e+02 -2.6780590907194803e+01 -1.6017575356705871e+02
|
||||
23 1.7276488677690133e+02 1.0205150179219228e+02 -5.1364082531223552e+01
|
||||
24 3.6465641887845024e+01 -1.9972898887319985e+02 1.0715961105784137e+02
|
||||
25 -1.4605945864743865e+02 2.0226991543516718e+01 -1.2188219939689164e+02
|
||||
26 1.0897285135282883e+02 1.7931951771908263e+02 1.4080001901673882e+01
|
||||
27 4.8327663249028461e+01 -2.1153106984858377e+02 8.4231638059296017e+01
|
||||
28 -1.7244926863830230e+02 7.1003976724515695e+01 -1.1565182218855291e+02
|
||||
29 1.2461153381877637e+02 1.4043582640216576e+02 3.1422797779249336e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:32 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:49 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -29,71 +29,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2372261744105
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |2-
|
||||
2.1566096305532428e+03 2.1560522677062158e+03 4.6266534933320354e+03 -7.5506792335393379e+02 1.8227401993933608e+01 6.7620047504299214e+02
|
||||
2.1566096301952157e+03 2.1560522660615907e+03 4.6266534932605009e+03 -7.5506792142909603e+02 1.8227400711740476e+01 6.7620047569869519e+02
|
||||
init_forces: ! |2
|
||||
1 -2.0618464267911786e+01 2.6955824515095657e+02 3.3303971790466971e+02
|
||||
2 1.5804320240246361e+02 1.2736070606787304e+02 -1.8761875188555263e+02
|
||||
3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02
|
||||
4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00
|
||||
5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01
|
||||
6 -8.3040738866408844e+02 9.6005828136668970e+02 1.1483437807809082e+03
|
||||
7 5.8120184369097160e+01 -3.3519870131599180e+02 -1.7141420791263022e+03
|
||||
8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02
|
||||
9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02
|
||||
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|
||||
11 -3.2540500285585203e+00 -4.8802387273926380e+00 -1.0222975632081258e+01
|
||||
12 2.0387995521221185e+01 1.0150732391587335e+01 -6.4963667234486069e+00
|
||||
13 8.0249444399429350e+00 -3.2177035823321547e+00 -3.2677687436783698e-01
|
||||
14 -4.4397846876171876e+00 1.0429790034696189e+00 -8.8467681208164048e+00
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
21 -6.9665137768359514e+01 -7.7245616202165436e+01 2.1699117066323527e+02
|
||||
22 -1.0627535707614186e+02 -2.6762753807653660e+01 -1.6366208513695517e+02
|
||||
23 1.7552271422588854e+02 1.0442578659243907e+02 -5.2822836258914116e+01
|
||||
24 3.5023962840451759e+01 -2.0265340183660416e+02 1.0716472290011653e+02
|
||||
25 -1.4546285327008255e+02 2.0973096000232136e+01 -1.2144544040782203e+02
|
||||
26 1.0987370345509248e+02 1.8142218251895059e+02 1.3660136343664782e+01
|
||||
27 4.9789357884880488e+01 -2.1702160587579414e+02 8.7170422370750828e+01
|
||||
28 -1.7608384222411630e+02 7.3301742386199109e+01 -1.1852450224218201e+02
|
||||
29 1.2668895009877801e+02 1.4371757005571936e+02 3.1331337187961438e+01
|
||||
run_vdwl: 719.5709912886141
|
||||
run_coul: 225.90426915713164
|
||||
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|
||||
2 1.5804320250557518e+02 1.2736070601946902e+02 -1.8761875193203224e+02
|
||||
3 -1.3527534358268474e+02 -3.8712699689773996e+02 -1.4567473576238646e+02
|
||||
4 -7.9523001292702524e+00 2.1529963388249884e+00 -5.8368701645624768e+00
|
||||
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|
||||
6 -8.3040738874767680e+02 9.6005828102184307e+02 1.1483437808223584e+03
|
||||
7 5.8120184625623018e+01 -3.3519870098703166e+02 -1.7141420795014021e+03
|
||||
8 1.4294529056608997e+02 -1.0473948615483350e+02 4.0227440624803495e+02
|
||||
9 8.0782666548139858e+01 7.9461688693518312e+01 3.5173823945317912e+02
|
||||
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|
||||
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|
||||
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|
||||
13 8.0249445083697371e+00 -3.2177036081781214e+00 -3.2677689405198640e-01
|
||||
14 -4.4397848505988149e+00 1.0429790583841672e+00 -8.8467680783577478e+00
|
||||
15 1.4977260338190776e-01 8.2844603088941859e+00 2.0022132023146968e+00
|
||||
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|
||||
17 -4.5576456320488654e+02 3.2171257114343638e+02 1.1992024564144790e+03
|
||||
18 3.5422549690850530e-01 4.7664527305881981e+00 -7.8521655901206788e+00
|
||||
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|
||||
20 -2.9136055582950138e+00 -3.9877088333830013e+00 4.1254822058681890e+00
|
||||
21 -6.9665137758259732e+01 -7.7245616172850035e+01 2.1699117065463358e+02
|
||||
22 -1.0627535690061305e+02 -2.6762753775143214e+01 -1.6366208505629803e+02
|
||||
23 1.7552271408614652e+02 1.0442578653847160e+02 -5.2822836336901055e+01
|
||||
24 3.5023962714602995e+01 -2.0265340190219584e+02 1.0716472272160139e+02
|
||||
25 -1.4546285323275742e+02 2.0973096073317517e+01 -1.2144544023273708e+02
|
||||
26 1.0987370345162397e+02 1.8142218252386235e+02 1.3660136330834659e+01
|
||||
27 4.9789357707493551e+01 -2.1702160594801745e+02 8.7170422403341391e+01
|
||||
28 -1.7608384225867050e+02 7.3301742363206273e+01 -1.1852450225591070e+02
|
||||
29 1.2668895000459169e+02 1.4371756998503739e+02 3.1331337277030059e+01
|
||||
run_vdwl: 719.5709912889346
|
||||
run_coul: 225.9042702713454
|
||||
run_stress: ! |2-
|
||||
2.1107014201839611e+03 2.1121563787791556e+03 4.3598688616907511e+03 -7.3407400815170706e+02 3.5367513511177357e+01 6.3752854448547271e+02
|
||||
2.1107014225455605e+03 2.1121563801202396e+03 4.3598688620796274e+03 -7.3407400853850027e+02 3.5367513411968325e+01 6.3752854464079269e+02
|
||||
run_forces: ! |2
|
||||
1 -1.7606143843665603e+01 2.6643926236673082e+02 3.2393404496993196e+02
|
||||
2 1.5276960966682898e+02 1.2310582461029462e+02 -1.8097790248434339e+02
|
||||
3 -1.3352077636549797e+02 -3.7931683372564936e+02 -1.4290297491642545e+02
|
||||
4 -7.9208284546974577e+00 2.1478477067733284e+00 -5.8261884661194525e+00
|
||||
5 -3.0434259054809751e+00 -3.3598884213335838e+00 1.2036985119274538e+01
|
||||
6 -8.0541313508185738e+02 9.1789625658488922e+02 1.0248072976066528e+03
|
||||
7 5.5714038039772895e+01 -3.1034952538411062e+02 -1.5712584074325553e+03
|
||||
8 1.3310127208740178e+02 -9.6223383077112004e+01 3.9089950948357239e+02
|
||||
9 7.8393524582657548e+01 7.6654619432531391e+01 3.4092253927938810e+02
|
||||
10 5.2097807349337040e+02 -5.9878505273289102e+02 -1.8147944934558069e+02
|
||||
11 -3.2607812425685045e+00 -4.8311146746579672e+00 -1.0171675293791326e+01
|
||||
12 2.0366619951529383e+01 1.0143826382674556e+01 -6.6252490574308824e+00
|
||||
13 7.9792435178768564e+00 -3.1830854225008709e+00 -3.2638606798253195e-01
|
||||
14 -4.4038447829706557e+00 1.0233465273297468e+00 -8.7296918938573551e+00
|
||||
15 1.3133402877496533e-01 8.2983926307052993e+00 2.0214539505544544e+00
|
||||
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|
||||
17 -4.2721342176502185e+02 3.0241463057767442e+02 1.1238199760240952e+03
|
||||
18 2.9829418314312800e-01 4.7250403208006384e+00 -7.8003662602094979e+00
|
||||
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|
||||
20 -2.8986981300682491e+00 -3.9675712665246805e+00 4.0697716723304662e+00
|
||||
21 -6.8660082028753777e+01 -7.5471919807937937e+01 2.1302658933963116e+02
|
||||
22 -1.0464811095682553e+02 -2.6524410822869573e+01 -1.6069139102240243e+02
|
||||
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|
||||
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|
||||
25 -1.4622314510855665e+02 2.0851582331914560e+01 -1.2215092288908080e+02
|
||||
26 1.0903609101250031e+02 1.8015264248730023e+02 1.3874303856392180e+01
|
||||
27 4.8838679332636701e+01 -2.1313393905520871e+02 8.5043183840124925e+01
|
||||
28 -1.7278636595501050e+02 7.1874870106702986e+01 -1.1608942983399382e+02
|
||||
29 1.2434423114529115e+02 1.4125657651238311e+02 3.1022918121780496e+01
|
||||
1 -1.7606143789966975e+01 2.6643926266890031e+02 3.2393404498724834e+02
|
||||
2 1.5276960938598489e+02 1.2310582451620677e+02 -1.8097790239112575e+02
|
||||
3 -1.3352077637851346e+02 -3.7931683373892793e+02 -1.4290297490320160e+02
|
||||
4 -7.9208284558695201e+00 2.1478477121946331e+00 -5.8261884836282212e+00
|
||||
5 -3.0434259136001738e+00 -3.3598884820406201e+00 1.2036985118257682e+01
|
||||
6 -8.0541313509126439e+02 9.1789625647418870e+02 1.0248072977244076e+03
|
||||
7 5.5714037715241041e+01 -3.1034952522172409e+02 -1.5712584073057899e+03
|
||||
8 1.3310127196984035e+02 -9.6223383143885997e+01 3.9089950920412480e+02
|
||||
9 7.8393524690666226e+01 7.6654619487704693e+01 3.4092253917781738e+02
|
||||
10 5.2097807345419631e+02 -5.9878505271524034e+02 -1.8147944924375196e+02
|
||||
11 -3.2607811723768565e+00 -4.8311148137437314e+00 -1.0171675246740396e+01
|
||||
12 2.0366620050147692e+01 1.0143826180440206e+01 -6.6252486564496467e+00
|
||||
13 7.9792434992489758e+00 -3.1830853679319846e+00 -3.2638601544544765e-01
|
||||
14 -4.4038449245779576e+00 1.0233465872529819e+00 -8.7296918797464524e+00
|
||||
15 1.3133404351374761e-01 8.2983926713031106e+00 2.0214539003384928e+00
|
||||
16 4.3411275581828056e+02 -3.1229239842361034e+02 -1.1118141249933046e+03
|
||||
17 -4.2721342189865004e+02 3.0241463081420454e+02 1.1238199757368607e+03
|
||||
18 2.9829434502723684e-01 4.7250404368264887e+00 -7.8003662778112748e+00
|
||||
19 2.0269862496202622e+00 -7.0025235379274342e-01 5.5351649144519035e+00
|
||||
20 -2.8986980269160507e+00 -3.9675711413122716e+00 4.0697714826423326e+00
|
||||
21 -6.8660081939261303e+01 -7.5471919883982508e+01 2.1302658924121891e+02
|
||||
22 -1.0464811113847875e+02 -2.6524410919882488e+01 -1.6069139111992959e+02
|
||||
23 1.7288785184637024e+02 1.0241550337088985e+02 -5.1825369456231563e+01
|
||||
24 3.6620155400185446e+01 -2.0126084694692508e+02 1.0765579137992145e+02
|
||||
25 -1.4622314510751190e+02 2.0851582222243991e+01 -1.2215092288498052e+02
|
||||
26 1.0903609097438823e+02 1.8015264242716106e+02 1.3874303849794646e+01
|
||||
27 4.8838679290712932e+01 -2.1313393904223182e+02 8.5043183844313276e+01
|
||||
28 -1.7278636611079804e+02 7.1874870052084276e+01 -1.1608942986752848e+02
|
||||
29 1.2434423121436132e+02 1.4125657657362996e+02 3.1022918164268258e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:32 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:49 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -29,71 +29,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2372261712384
|
||||
init_coul: 225.82198492718214
|
||||
init_coul: 225.82198412904248
|
||||
init_stress: ! |2-
|
||||
2.1566097157669415e+03 2.1560523229060404e+03 4.6266535638176556e+03 -7.5506788575767314e+02 1.8227430846963689e+01 6.7620047262857724e+02
|
||||
2.1566097154089121e+03 2.1560523212614157e+03 4.6266535637461202e+03 -7.5506788383283470e+02 1.8227429564771430e+01 6.7620047328428063e+02
|
||||
init_forces: ! |2
|
||||
1 -2.0618469093268669e+01 2.6955824115728359e+02 3.3303972355990447e+02
|
||||
2 1.5804320721718588e+02 1.2736071003001784e+02 -1.8761875755234357e+02
|
||||
3 -1.3527534352749143e+02 -3.8712699686274698e+02 -1.4567473579013750e+02
|
||||
4 -7.9523002134561676e+00 2.1529963438869673e+00 -5.8368701901408047e+00
|
||||
5 -3.0582324702615238e+00 -3.3883799910875778e+00 1.2083018155138449e+01
|
||||
6 -8.3040739045533951e+02 9.6005828360955832e+02 1.1483437842793146e+03
|
||||
7 5.8120184549770144e+01 -3.3519870224271858e+02 -1.7141420837497367e+03
|
||||
8 1.4294528979930365e+02 -1.0473948895984468e+02 4.0227439788761023e+02
|
||||
9 8.0782668628130523e+01 7.9461690970113438e+01 3.5173824843647265e+02
|
||||
10 5.3094587101134687e+02 -6.1005663196599448e+02 -1.8379407431228162e+02
|
||||
11 -3.2540499805185501e+00 -4.8802386083933813e+00 -1.0222975436827451e+01
|
||||
12 2.0387995107074278e+01 1.0150731872384274e+01 -6.4963662203006960e+00
|
||||
13 8.0249451648934063e+00 -3.2177038691150739e+00 -3.2677688799333215e-01
|
||||
14 -4.4397849789880066e+00 1.0429790627597175e+00 -8.8467688764347923e+00
|
||||
15 1.4977261307101383e-01 8.2844610161921555e+00 2.0022135182024345e+00
|
||||
16 4.6252785997712436e+02 -3.3138888749129995e+02 -1.1873830431487147e+03
|
||||
17 -4.5576456460451368e+02 3.2171257147532435e+02 1.1992024603941520e+03
|
||||
18 3.5422385526918510e-01 4.7664455015255465e+00 -7.8521419822413758e+00
|
||||
19 1.9902112356131654e+00 -7.2138659669358218e-01 5.5223494464958822e+00
|
||||
20 -2.9135920013359144e+00 -3.9876942824745454e+00 4.1254730500062440e+00
|
||||
21 -6.9665144702413272e+01 -7.7245624525684335e+01 2.1699119472792961e+02
|
||||
22 -1.0627536870617244e+02 -2.6762756626081508e+01 -1.6366210338317708e+02
|
||||
23 1.7552273278997288e+02 1.0442579773438581e+02 -5.2822842077386554e+01
|
||||
24 3.5023967675120289e+01 -2.0265342376976849e+02 1.0716473533049570e+02
|
||||
25 -1.4546286960217307e+02 2.0973098629462047e+01 -1.2144545413790398e+02
|
||||
26 1.0987371495251448e+02 1.8142220182288500e+02 1.3660137643367555e+01
|
||||
27 4.9789361859027338e+01 -2.1702162982324529e+02 8.7170431119454051e+01
|
||||
28 -1.7608386016445402e+02 7.3301750096137496e+01 -1.1852451438078860e+02
|
||||
29 1.2668896406496889e+02 1.4371758629323210e+02 3.1331340577864808e+01
|
||||
run_vdwl: 719.570990914285
|
||||
run_coul: 225.9044011989597
|
||||
1 -2.0618468835841391e+01 2.6955824104934840e+02 3.3303972384050888e+02
|
||||
2 1.5804320732029745e+02 1.2736070998161382e+02 -1.8761875759882318e+02
|
||||
3 -1.3527534351028277e+02 -3.8712699686005544e+02 -1.4567473578212912e+02
|
||||
4 -7.9523001781199909e+00 2.1529963525195086e+00 -5.8368701992226200e+00
|
||||
5 -3.0582324089423616e+00 -3.3883799797357397e+00 1.2083018112120776e+01
|
||||
6 -8.3040739053892776e+02 9.6005828326471158e+02 1.1483437843207648e+03
|
||||
7 5.8120184806296002e+01 -3.3519870191375844e+02 -1.7141420841248366e+03
|
||||
8 1.4294528998939276e+02 -1.0473948947971346e+02 4.0227439845144863e+02
|
||||
9 8.0782668576393661e+01 7.9461690878072105e+01 3.5173824842890508e+02
|
||||
10 5.3094587103280480e+02 -6.1005663199264495e+02 -1.8379407436556542e+02
|
||||
11 -3.2540499787549617e+00 -4.8802386713693693e+00 -1.0222975385351930e+01
|
||||
12 2.0387995234602936e+01 1.0150731799446600e+01 -6.4963662382638701e+00
|
||||
13 8.0249452333202083e+00 -3.2177038949610406e+00 -3.2677690767748180e-01
|
||||
14 -4.4397851419696348e+00 1.0429791176742655e+00 -8.8467688339761352e+00
|
||||
15 1.4977258394916501e-01 8.2844610555900680e+00 2.0022134684106687e+00
|
||||
16 4.6252785960999063e+02 -3.3138888707278767e+02 -1.1873830431648382e+03
|
||||
17 -4.5576456453606863e+02 3.2171257207174540e+02 1.1992024599461463e+03
|
||||
18 3.5422363670421425e-01 4.7664457079191154e+00 -7.8521419091944882e+00
|
||||
19 1.9902110981265602e+00 -7.2138689578315474e-01 5.5223495054866873e+00
|
||||
20 -2.9135918071284181e+00 -3.9876942035208565e+00 4.1254729304931592e+00
|
||||
21 -6.9665144692313490e+01 -7.7245624496368933e+01 2.1699119471932792e+02
|
||||
22 -1.0627536853064363e+02 -2.6762756593571059e+01 -1.6366210330251994e+02
|
||||
23 1.7552273265023086e+02 1.0442579768041834e+02 -5.2822842155373500e+01
|
||||
24 3.5023967549271525e+01 -2.0265342383536014e+02 1.0716473515198057e+02
|
||||
25 -1.4546286956484795e+02 2.0973098702547428e+01 -1.2144545396281903e+02
|
||||
26 1.0987371494904596e+02 1.8142220182779675e+02 1.3660137630537431e+01
|
||||
27 4.9789361681640401e+01 -2.1702162989546858e+02 8.7170431152044614e+01
|
||||
28 -1.7608386019900823e+02 7.3301750073144660e+01 -1.1852451439451730e+02
|
||||
29 1.2668896397078257e+02 1.4371758622255012e+02 3.1331340666933428e+01
|
||||
run_vdwl: 719.570990914604
|
||||
run_coul: 225.90440231317365
|
||||
run_stress: ! |2-
|
||||
2.1107015034365818e+03 2.1121564327937999e+03 4.3598689294362703e+03 -7.3407397138118756e+02 3.5367541930236200e+01 6.3752854218562106e+02
|
||||
2.1107015057981698e+03 2.1121564341348767e+03 4.3598689298251475e+03 -7.3407397176798293e+02 3.5367541831023296e+01 6.3752854234093820e+02
|
||||
run_forces: ! |2
|
||||
1 -1.7606148422521336e+01 2.6643925859668008e+02 3.2393405034597754e+02
|
||||
2 1.5276961424214133e+02 1.2310582837729281e+02 -1.8097790785616914e+02
|
||||
3 -1.3352077630126863e+02 -3.7931683371531966e+02 -1.4290297495116457e+02
|
||||
4 -7.9208285033562849e+00 2.1478477204184605e+00 -5.8261885007207894e+00
|
||||
5 -3.0434259183480754e+00 -3.3598884411289385e+00 1.2036985184999580e+01
|
||||
6 -8.0541313684757517e+02 9.1789625871850717e+02 1.0248073005311012e+03
|
||||
7 5.5714038209293065e+01 -3.1034952620155894e+02 -1.5712584114396543e+03
|
||||
8 1.3310127157464962e+02 -9.6223386225124159e+01 3.9089950219015094e+02
|
||||
9 7.8393526488697233e+01 7.6654621482484330e+01 3.4092254771262782e+02
|
||||
10 5.2097807364824928e+02 -5.9878505307048147e+02 -1.8147944959800557e+02
|
||||
11 -3.2607811943805842e+00 -4.8311145564487177e+00 -1.0171675099396719e+01
|
||||
12 2.0366619539954595e+01 1.0143825863024786e+01 -6.6252485623883146e+00
|
||||
13 7.9792442402299963e+00 -3.1830857068297878e+00 -3.2638608139684028e-01
|
||||
14 -4.4038450721097862e+00 1.0233465851035188e+00 -8.7296926433317132e+00
|
||||
15 1.3133400771500281e-01 8.2983933772545964e+00 2.0214542180961210e+00
|
||||
16 4.3411275646493368e+02 -3.1229239896302664e+02 -1.1118141281803844e+03
|
||||
17 -4.2721342294870078e+02 3.0241463140500736e+02 1.1238199791654361e+03
|
||||
18 2.9829256061758702e-01 4.7250335387815925e+00 -7.8003426891453422e+00
|
||||
19 2.0269742611977413e+00 -7.0025993491371019e-01 5.5351505500875415e+00
|
||||
20 -2.8986845427508006e+00 -3.9675568086729669e+00 4.0697625581525010e+00
|
||||
21 -6.8660088719015491e+01 -7.5471927799167588e+01 2.1302661261462677e+02
|
||||
22 -1.0464812223201402e+02 -2.6524413570697618e+01 -1.6069140867711204e+02
|
||||
23 1.7288786968128767e+02 1.0241551401125147e+02 -5.1825375177761046e+01
|
||||
24 3.6620160182518617e+01 -2.0126086834380607e+02 1.0765580343593786e+02
|
||||
25 -1.4622316107345330e+02 2.0851584882592697e+01 -1.2215093632091408e+02
|
||||
26 1.0903610215104297e+02 1.8015266121491891e+02 1.3874305142455558e+01
|
||||
27 4.8838683123596752e+01 -2.1313396224286851e+02 8.5043192221159856e+01
|
||||
28 -1.7278638325401769e+02 7.1874877549469588e+01 -1.1608944152023807e+02
|
||||
29 1.2434424465338670e+02 1.4125659225725749e+02 3.1022921426973376e+01
|
||||
1 -1.7606148368822993e+01 2.6643925889884889e+02 3.2393405036329364e+02
|
||||
2 1.5276961396129727e+02 1.2310582828320501e+02 -1.8097790776295176e+02
|
||||
3 -1.3352077631428386e+02 -3.7931683372859754e+02 -1.4290297493794046e+02
|
||||
4 -7.9208285045283180e+00 2.1478477258397568e+00 -5.8261885182295314e+00
|
||||
5 -3.0434259264672860e+00 -3.3598885018359828e+00 1.2036985183982772e+01
|
||||
6 -8.0541313685698276e+02 9.1789625860780757e+02 1.0248073006488553e+03
|
||||
7 5.5714037884761268e+01 -3.1034952603917276e+02 -1.5712584113128896e+03
|
||||
8 1.3310127145709023e+02 -9.6223386291902187e+01 3.9089950191070318e+02
|
||||
9 7.8393526596706295e+01 7.6654621537657761e+01 3.4092254761105755e+02
|
||||
10 5.2097807360907314e+02 -5.9878505305282738e+02 -1.8147944949617616e+02
|
||||
11 -3.2607811241889149e+00 -4.8311146955344251e+00 -1.0171675052345689e+01
|
||||
12 2.0366619638572914e+01 1.0143825660790590e+01 -6.6252481614070469e+00
|
||||
13 7.9792442216022401e+00 -3.1830856522609534e+00 -3.2638602885976031e-01
|
||||
14 -4.4038452137171298e+00 1.0233466450267619e+00 -8.7296926292209154e+00
|
||||
15 1.3133402245378523e-01 8.2983934178524006e+00 2.0214541678801581e+00
|
||||
16 4.3411275700221137e+02 -3.1229239925116019e+02 -1.1118141281342491e+03
|
||||
17 -4.2721342308233005e+02 3.0241463164153646e+02 1.1238199788782033e+03
|
||||
18 2.9829272250170319e-01 4.7250336548074579e+00 -7.8003427067471112e+00
|
||||
19 2.0269742847536101e+00 -7.0026002955193156e-01 5.5351504578384745e+00
|
||||
20 -2.8986844395985885e+00 -3.9675566834605482e+00 4.0697623684643673e+00
|
||||
21 -6.8660088629518270e+01 -7.5471927875208792e+01 2.1302661251620751e+02
|
||||
22 -1.0464812241366442e+02 -2.6524413667709432e+01 -1.6069140877463454e+02
|
||||
23 1.7288786981178694e+02 1.0241551410999736e+02 -5.1825375076504777e+01
|
||||
24 3.6620160226443019e+01 -2.0126086822531138e+02 1.0765580352558639e+02
|
||||
25 -1.4622316107240525e+02 2.0851584772921811e+01 -1.2215093631681093e+02
|
||||
26 1.0903610211292934e+02 1.8015266115477792e+02 1.3874305135857879e+01
|
||||
27 4.8838683081671661e+01 -2.1313396222989286e+02 8.5043192225347525e+01
|
||||
28 -1.7278638340980507e+02 7.1874877494850921e+01 -1.1608944155377232e+02
|
||||
29 1.2434424472245803e+02 1.4125659231850562e+02 3.1022921469461430e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 3 Aug 2022
|
||||
date_generated: Thu Sep 8 21:41:39 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:50 2025
|
||||
epsilon: 7.5e-14
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
@ -29,71 +29,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2383389865666
|
||||
init_coul: -14.7083948637962
|
||||
init_coul: -14.708394893324188
|
||||
init_stress: ! |2-
|
||||
2.1789400432906150e+03 2.1980397145598195e+03 4.6647550140877756e+03 -7.5945564550748588e+02 2.4676533203856106e+01 6.6669814017620774e+02
|
||||
2.1789400432918601e+03 2.1980397145357183e+03 4.6647550141033907e+03 -7.5945564546912590e+02 2.4676533176834695e+01 6.6669814018839440e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3292588765734763e+01 2.6993731748791504e+02 3.3274039467117694e+02
|
||||
2 1.5828382346796397e+02 1.3019394917381771e+02 -1.8632293062116526e+02
|
||||
3 -1.3528920043525699e+02 -3.8704473357547846e+02 -1.4568913245675679e+02
|
||||
4 -7.8707258958009954e+00 2.1356853412282484e+00 -5.6012065273583236e+00
|
||||
5 -2.5252882698123909e+00 -4.0394641331885479e+00 1.2150688710130748e+01
|
||||
6 -8.3186819215268474e+02 9.6387643957823877e+02 1.1508501455545584e+03
|
||||
7 5.8195693181854310e+01 -3.3608280861428182e+02 -1.7178924873749020e+03
|
||||
8 1.4448423708954735e+02 -1.0920445594079295e+02 3.9995487355847928e+02
|
||||
9 7.9188384669348409e+01 8.5176325862687023e+01 3.5034611050507141e+02
|
||||
10 5.3118399010037786e+02 -6.1040229656333452e+02 -1.8356344258627107e+02
|
||||
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|
||||
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|
||||
13 8.0952875031972766e+00 -3.2076956361874518e+00 -1.5119427669439750e-01
|
||||
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|
||||
15 -1.9952806080766042e-01 8.4828943098074543e+00 2.9944309411228849e+00
|
||||
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|
||||
17 -4.5338538348127810e+02 3.1563966403480572e+02 1.2057220465404623e+03
|
||||
18 -5.2181725365788969e-03 7.2889096961409425e-02 -1.2575412007030390e-01
|
||||
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|
||||
20 -5.4227575573511856e-02 -8.1200898711079758e-02 7.7999547088557969e-02
|
||||
21 -7.1530066928876678e+01 -8.1524297274911603e+01 2.2572576369614163e+02
|
||||
22 -1.0805897041800637e+02 -2.6209514766279671e+01 -1.6946764195266354e+02
|
||||
23 1.7956604019880396e+02 1.0775814198354502e+02 -5.6235188691393731e+01
|
||||
24 3.6562250504145240e+01 -2.1162539163697124e+02 1.1210369261838107e+02
|
||||
25 -1.4845921551709685e+02 2.3842437464962465e+01 -1.2479151143681214e+02
|
||||
26 1.1187655654998798e+02 1.8776400664585410e+02 1.2664270876894689e+01
|
||||
27 5.1769276897943115e+01 -2.2684533981111593e+02 9.0768849190027851e+01
|
||||
28 -1.8033407202439554e+02 7.7442136419894737e+01 -1.2199948575206730e+02
|
||||
29 1.2858227698801358e+02 1.4941463787286654e+02 3.1222136986460132e+01
|
||||
run_vdwl: 719.4470396574953
|
||||
run_coul: -14.679124253243254
|
||||
1 -2.3292588761019886e+01 2.6993731748529774e+02 3.3274039467683554e+02
|
||||
2 1.5828382346976682e+02 1.3019394917250676e+02 -1.8632293062116202e+02
|
||||
3 -1.3528920043493696e+02 -3.8704473357543583e+02 -1.4568913245660397e+02
|
||||
4 -7.8707258950506569e+00 2.1356853414819748e+00 -5.6012065275632272e+00
|
||||
5 -2.5252882689237008e+00 -4.0394641327700027e+00 1.2150688709344790e+01
|
||||
6 -8.3186819215651485e+02 9.6387643957061391e+02 1.1508501455543317e+03
|
||||
7 5.8195693187508901e+01 -3.3608280860814148e+02 -1.7178924873806195e+03
|
||||
8 1.4448423709120823e+02 -1.0920445594961480e+02 3.9995487356637284e+02
|
||||
9 7.9188384668417640e+01 8.5176325861209122e+01 3.5034611050631713e+02
|
||||
10 5.3118399010101950e+02 -6.1040229656401823e+02 -1.8356344258721538e+02
|
||||
11 -2.3696975339335018e+00 -5.8889777275170845e+00 -9.6710851169125664e+00
|
||||
12 1.7580386619218327e+01 1.0617043925100340e+01 -7.8966627866765178e+00
|
||||
13 8.0952875041364916e+00 -3.2076956366064819e+00 -1.5119427688410628e-01
|
||||
14 -3.4060413100213940e+00 6.9491069295602481e-01 -8.7515604779451248e+00
|
||||
15 -1.9952806114100108e-01 8.4828943098992049e+00 2.9944309400057474e+00
|
||||
16 4.6324832730589304e+02 -3.3087210294744671e+02 -1.1892636352570805e+03
|
||||
17 -4.5338538347944456e+02 3.1563966404637756e+02 1.2057220465324913e+03
|
||||
18 -5.2181756287533109e-03 7.2889101741002785e-02 -1.2575412108940387e-01
|
||||
19 3.1885457194176375e-02 -2.0200362082793768e-02 1.0151604061452579e-01
|
||||
20 -5.4227572574806190e-02 -8.1200897999951324e-02 7.7999544423419123e-02
|
||||
21 -7.1530066928195239e+01 -8.1524297274956140e+01 2.2572576369573537e+02
|
||||
22 -1.0805897041506446e+02 -2.6209514766265400e+01 -1.6946764195157726e+02
|
||||
23 1.7956604019663573e+02 1.0775814198320550e+02 -5.6235188692083440e+01
|
||||
24 3.6562250502219499e+01 -2.1162539163891748e+02 1.1210369261572491e+02
|
||||
25 -1.4845921551625341e+02 2.3842437466667452e+01 -1.2479151143248826e+02
|
||||
26 1.1187655655010894e+02 1.8776400664657615e+02 1.2664270876930367e+01
|
||||
27 5.1769276893692563e+01 -2.2684533981226213e+02 9.0768849190725092e+01
|
||||
28 -1.8033407202464210e+02 7.7442136418995318e+01 -1.2199948575169735e+02
|
||||
29 1.2858227698632530e+02 1.4941463787140654e+02 3.1222136987745898e+01
|
||||
run_vdwl: 719.4470396574948
|
||||
run_coul: -14.679124227920443
|
||||
run_stress: ! |2-
|
||||
2.1325789704593126e+03 2.1539215469678197e+03 4.3970250900325655e+03 -7.3862011690475742e+02 4.1671588718551654e+01 6.2805766449371913e+02
|
||||
2.1325789704947870e+03 2.1539215469792457e+03 4.3970250900548681e+03 -7.3862011691325688e+02 4.1671588717306648e+01 6.2805766451748605e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0258938181153660e+01 2.6685302378855795e+02 3.2360054172735954e+02
|
||||
2 1.5298485031190913e+02 1.2590948226081667e+02 -1.7963975335757499e+02
|
||||
3 -1.3353643323287460e+02 -3.7923901926033227e+02 -1.4291774890822694e+02
|
||||
4 -7.8371262083074544e+00 2.1283292379226557e+00 -5.5902729514655007e+00
|
||||
5 -2.5090642557205660e+00 -4.0123086278690421e+00 1.2101553460860075e+01
|
||||
6 -8.0677766523947253e+02 9.2159348264823223e+02 1.0270260513102028e+03
|
||||
7 5.5772827534043152e+01 -3.1116938788216396e+02 -1.5746369448431726e+03
|
||||
8 1.3450232211517186e+02 -1.0057806663099079e+02 3.8856713734444173e+02
|
||||
9 7.6778060855709768e+01 8.2404145437825520e+01 3.3946895186015166e+02
|
||||
10 5.2127459557538145e+02 -5.9919234053461764e+02 -1.8126477426317228e+02
|
||||
11 -2.3740417043436124e+00 -5.8428481849852707e+00 -9.6170505494386997e+00
|
||||
12 1.7557252325475982e+01 1.0610854376978708e+01 -8.0313977779400414e+00
|
||||
13 8.0496743340217787e+00 -3.1735284732734690e+00 -1.4846451288291188e-01
|
||||
14 -3.3625160323768650e+00 6.7350506241206365e-01 -8.6353531159274475e+00
|
||||
15 -2.1752112634679505e-01 8.5007654295399746e+00 3.0181471491148644e+00
|
||||
16 4.3474993892613918e+02 -3.1170709642929285e+02 -1.1134870101998849e+03
|
||||
17 -4.2474261478600022e+02 2.9625260628935746e+02 1.1301415222570972e+03
|
||||
18 -6.1427733453667211e-03 7.2309912305671076e-02 -1.2469328586456262e-01
|
||||
19 3.2490708287754820e-02 -1.9907013549971677e-02 1.0164789826365245e-01
|
||||
20 -5.3969100158168110e-02 -8.0876892345253762e-02 7.6947829003897669e-02
|
||||
21 -7.0456070347078210e+01 -7.9659576377389470e+01 2.2154428936791317e+02
|
||||
22 -1.0635918929421609e+02 -2.5965331718874261e+01 -1.6634729563560069e+02
|
||||
23 1.7679221910769232e+02 1.0564927745679336e+02 -5.5173971453804469e+01
|
||||
24 3.8176328119144245e+01 -2.1004160711351972e+02 1.1252900703487416e+02
|
||||
25 -1.4913476640669779e+02 2.3697881646697873e+01 -1.2542833689482558e+02
|
||||
26 1.1093797785641119e+02 1.8632482150987437e+02 1.2875773942408888e+01
|
||||
27 5.0760936957614206e+01 -2.2276035690123251e+02 8.8529337503971931e+01
|
||||
28 -1.7686630127361011e+02 7.5939482549756050e+01 -1.1943762330290049e+02
|
||||
29 1.2612288523470006e+02 1.4683228443336608e+02 3.0899782367019007e+01
|
||||
1 -2.0258938180735026e+01 2.6685302379470232e+02 3.2360054172907735e+02
|
||||
2 1.5298485030756930e+02 1.2590948226006519e+02 -1.7963975335617286e+02
|
||||
3 -1.3353643323305027e+02 -3.7923901926054475e+02 -1.4291774890802421e+02
|
||||
4 -7.8371262082494244e+00 2.1283292380507750e+00 -5.5902729523478847e+00
|
||||
5 -2.5090642564413130e+00 -4.0123086282030966e+00 1.2101553461007958e+01
|
||||
6 -8.0677766524024923e+02 9.2159348264627454e+02 1.0270260513103560e+03
|
||||
7 5.5772827528536681e+01 -3.1116938787963483e+02 -1.5746369448417304e+03
|
||||
8 1.3450232211631285e+02 -1.0057806663361470e+02 3.8856713733970338e+02
|
||||
9 7.6778060860769457e+01 8.2404145433665448e+01 3.3946895185905714e+02
|
||||
10 5.2127459557440920e+02 -5.9919234053429841e+02 -1.8126477426139468e+02
|
||||
11 -2.3740417033958470e+00 -5.8428481868597206e+00 -9.6170505491133174e+00
|
||||
12 1.7557252326829452e+01 1.0610854373859166e+01 -8.0313977719017995e+00
|
||||
13 8.0496743336979701e+00 -3.1735284721179000e+00 -1.4846451192551519e-01
|
||||
14 -3.3625160345448695e+00 6.7350506329939253e-01 -8.6353531158508261e+00
|
||||
15 -2.1752112638122106e-01 8.5007654297997561e+00 3.0181471486134570e+00
|
||||
16 4.3474993893536038e+02 -3.1170709642989863e+02 -1.1134870102003740e+03
|
||||
17 -4.2474261479091234e+02 2.9625260629347724e+02 1.1301415222519020e+03
|
||||
18 -6.1427714684807273e-03 7.2309912666867537e-02 -1.2469328635398544e-01
|
||||
19 3.2490706541920364e-02 -1.9907018067755071e-02 1.0164789496831911e-01
|
||||
20 -5.3969097103153021e-02 -8.0876889624329387e-02 7.6947827607980857e-02
|
||||
21 -7.0456070345303402e+01 -7.9659576378537608e+01 2.2154428936625160e+02
|
||||
22 -1.0635918929547724e+02 -2.5965331719437980e+01 -1.6634729563627147e+02
|
||||
23 1.7679221910803778e+02 1.0564927745750116e+02 -5.5173971453051756e+01
|
||||
24 3.8176328120486616e+01 -2.1004160710895505e+02 1.1252900703994291e+02
|
||||
25 -1.4913476640648344e+02 2.3697881645367257e+01 -1.2542833689300471e+02
|
||||
26 1.1093797785488081e+02 1.8632482150787533e+02 1.2875773941129001e+01
|
||||
27 5.0760936956445434e+01 -2.2276035690035462e+02 8.8529337503734325e+01
|
||||
28 -1.7686630127492035e+02 7.5939482549168815e+01 -1.1943762330217112e+02
|
||||
29 1.2612288523483763e+02 1.4683228443437622e+02 3.0899782366337995e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:32 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:50 2025
|
||||
epsilon: 2e-13
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -30,71 +30,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 869.6563443685516
|
||||
init_coul: 225.82185134782813
|
||||
init_coul: 225.8218505496884
|
||||
init_stress: ! |2-
|
||||
2.5921580798556824e+03 2.4223089706490100e+03 6.9507399900138435e+03 -7.6459625746898860e+02 -1.7918243325539206e+02 1.1183600494596001e+03
|
||||
2.5921580794976553e+03 2.4223089690043835e+03 6.9507399899423035e+03 -7.6459625554414981e+02 -1.7918243453758257e+02 1.1183600501153019e+03
|
||||
init_forces: ! |2
|
||||
1 -4.7163196497192146e+01 2.2834247625360311e+02 3.4399686846972884e+02
|
||||
2 1.7562443791586878e+02 1.4182973406537658e+02 -2.0831292012253465e+02
|
||||
3 -1.2508615412049755e+02 -3.6798478260953948e+02 -1.3720477930247748e+02
|
||||
4 -3.9145743494796221e+00 1.0488899572714241e+00 -2.9680203360986748e+00
|
||||
5 -1.8403214518471285e+00 -1.4631780700724715e+00 6.0818530886023696e+00
|
||||
6 -9.2216725569750508e+02 1.2287745556395873e+03 2.2653003204922916e+03
|
||||
7 1.0275707715277815e+02 -5.6390694237167190e+02 -2.8553236443303790e+03
|
||||
8 1.6813921486566832e+02 -1.4215967617670751e+02 3.8455917576207537e+02
|
||||
9 9.1633374940159385e+01 9.1135118386813176e+01 3.9972970646304736e+02
|
||||
10 5.5213457218623114e+02 -6.1976136770574067e+02 -1.8860732949551110e+02
|
||||
11 -2.0653676548734623e+00 -1.9067206261734890e+00 -5.3629739888026009e+00
|
||||
12 1.0622339925344464e+01 3.7670291242792402e+00 -1.8951382266525523e+00
|
||||
13 3.7979474711116428e+00 -1.5435841677028326e+00 -2.4862374988427219e-01
|
||||
14 -2.6935753079358653e+00 6.8698435600643282e-01 -4.3199667618308677e+00
|
||||
15 2.5305888243541896e-01 3.8734446145889341e+00 4.3728358791332234e-01
|
||||
16 7.2257309763088028e+02 -5.0816302227466247e+02 -1.9004596843358918e+03
|
||||
17 -7.2145162977104178e+02 5.0721299303460768e+02 1.9029446585142175e+03
|
||||
18 3.5593760651461531e-01 4.7720712851654818e+00 -7.8585043264622421e+00
|
||||
19 1.9901790463157074e+00 -7.2114219691675963e-01 5.5216951671183532e+00
|
||||
20 -2.9133073882620311e+00 -3.9873665785059766e+00 4.1253505922291556e+00
|
||||
21 -1.0687319963014248e+02 -1.1890793903453265e+02 3.3030668864705302e+02
|
||||
22 -1.6028118611248254e+02 -3.9850735525595468e+01 -2.4839117530412136e+02
|
||||
23 2.6673946951865724e+02 1.5917281609743972e+02 -8.1412459717501179e+01
|
||||
24 5.1622158847869976e+01 -3.1012002774355045e+02 1.6256339581267164e+02
|
||||
25 -2.1901544635946527e+02 3.2814415857796341e+01 -1.8327904858335660e+02
|
||||
26 1.6682970674933870e+02 2.7704983923248733e+02 2.0098821433126425e+01
|
||||
27 7.8770042449054543e+01 -3.3142512528162013e+02 1.3455926006838362e+02
|
||||
28 -2.6908794843481189e+02 1.1327040466303316e+02 -1.8145185186649925e+02
|
||||
29 1.9071054758730884e+02 2.1815083779493665e+02 4.6871042349543053e+01
|
||||
run_vdwl: 803.9124657625873
|
||||
run_coul: 225.97334054480308
|
||||
1 -4.7163196239764808e+01 2.2834247614566777e+02 3.4399686875033325e+02
|
||||
2 1.7562443801898033e+02 1.4182973401697259e+02 -2.0831292016901426e+02
|
||||
3 -1.2508615410328891e+02 -3.6798478260684789e+02 -1.3720477929446909e+02
|
||||
4 -3.9145743141434468e+00 1.0488899659039641e+00 -2.9680203451804910e+00
|
||||
5 -1.8403213905279654e+00 -1.4631780587206358e+00 6.0818530455846975e+00
|
||||
6 -9.2216725578109344e+02 1.2287745552947401e+03 2.2653003205337423e+03
|
||||
7 1.0275707740930400e+02 -5.6390694204271153e+02 -2.8553236447054778e+03
|
||||
8 1.6813921505575729e+02 -1.4215967669657641e+02 3.8455917632591354e+02
|
||||
9 9.1633374888422566e+01 9.1135118294771829e+01 3.9972970645547963e+02
|
||||
10 5.5213457220768873e+02 -6.1976136773239068e+02 -1.8860732954879487e+02
|
||||
11 -2.0653676531098744e+00 -1.9067206891494750e+00 -5.3629739373270802e+00
|
||||
12 1.0622340052873131e+01 3.7670290513415692e+00 -1.8951382446157314e+00
|
||||
13 3.7979475395384457e+00 -1.5435841935487995e+00 -2.4862376956842164e-01
|
||||
14 -2.6935754709174917e+00 6.8698441092098128e-01 -4.3199667193722062e+00
|
||||
15 2.5305885331357009e-01 3.8734446539868466e+00 4.3728353812155757e-01
|
||||
16 7.2257309726374660e+02 -5.0816302185615007e+02 -1.9004596843520148e+03
|
||||
17 -7.2145162970259651e+02 5.0721299363102878e+02 1.9029446580662116e+03
|
||||
18 3.5593738794964463e-01 4.7720714915590507e+00 -7.8585042534153597e+00
|
||||
19 1.9901789088291018e+00 -7.2114249600633107e-01 5.5216952261091601e+00
|
||||
20 -2.9133071940545339e+00 -3.9873664995522886e+00 4.1253504727160708e+00
|
||||
21 -1.0687319962004274e+02 -1.1890793900521727e+02 3.3030668863845136e+02
|
||||
22 -1.6028118593695368e+02 -3.9850735493085025e+01 -2.4839117522346410e+02
|
||||
23 2.6673946937891520e+02 1.5917281604347224e+02 -8.1412459795488118e+01
|
||||
24 5.1622158722021219e+01 -3.1012002780914213e+02 1.6256339563415654e+02
|
||||
25 -2.1901544632214015e+02 3.2814415930881722e+01 -1.8327904840827165e+02
|
||||
26 1.6682970674587023e+02 2.7704983923739900e+02 2.0098821420296300e+01
|
||||
27 7.8770042271667620e+01 -3.3142512535384344e+02 1.3455926010097420e+02
|
||||
28 -2.6908794846936610e+02 1.1327040464004033e+02 -1.8145185188022796e+02
|
||||
29 1.9071054749312253e+02 2.1815083772425467e+02 4.6871042438611681e+01
|
||||
run_vdwl: 803.9124657647378
|
||||
run_coul: 225.97333999722622
|
||||
run_stress: ! |2-
|
||||
2.5084553392801040e+03 2.3461212458808004e+03 6.1654627414386759e+03 -7.3514732916023047e+02 -9.9027288618554820e+01 9.7331742333795171e+02
|
||||
2.5084553379452263e+03 2.3461212452989880e+03 6.1654627417021939e+03 -7.3514733112962415e+02 -9.9027289615587151e+01 9.7331742304834779e+02
|
||||
run_forces: ! |2
|
||||
1 -4.2201968983480818e+01 2.2703250918183244e+02 3.3273391857664939e+02
|
||||
2 1.6847858917522532e+02 1.3606134425305123e+02 -1.9941084927862011e+02
|
||||
3 -1.2321340705603887e+02 -3.6062056377045991e+02 -1.3466646681149803e+02
|
||||
4 -3.9006884714982819e+00 1.0481963482537391e+00 -2.9623262208753411e+00
|
||||
5 -1.8354590445993366e+00 -1.4475985458822811e+00 6.0631541616850688e+00
|
||||
6 -8.9032783165875003e+02 1.1299289305600901e+03 1.8321300104691832e+03
|
||||
7 9.0158583662611690e+01 -4.7901213016750285e+02 -2.4015892783915565e+03
|
||||
8 1.6365573654861791e+02 -1.3684972290604640e+02 3.7667493258180303e+02
|
||||
9 8.8106367580194899e+01 8.7126559913584771e+01 3.8395970377730640e+02
|
||||
10 5.4114622586876146e+02 -6.0733095341541161e+02 -1.8582514463785989e+02
|
||||
11 -2.0714191218560298e+00 -1.8800119690008286e+00 -5.3424055254285800e+00
|
||||
12 1.0617705006319277e+01 3.7630395021704914e+00 -1.9585665078285754e+00
|
||||
13 3.7741408187689349e+00 -1.5246126016888013e+00 -2.5130650630696405e-01
|
||||
14 -2.6822847012173630e+00 6.7873500916113760e-01 -4.2603412055046181e+00
|
||||
15 2.4508105587150078e-01 3.8809575253492499e+00 4.4310063545952177e-01
|
||||
16 6.3905092407863981e+02 -4.5086949033001724e+02 -1.6791697715339947e+03
|
||||
17 -6.3783959427127570e+02 4.4979249601458264e+02 1.6817610536555267e+03
|
||||
18 3.0272280708718891e-01 4.7379291651913418e+00 -7.8034285340864544e+00
|
||||
19 2.0244726205539298e+00 -7.0657827206446511e-01 5.5357060725112586e+00
|
||||
20 -2.8988776137183003e+00 -3.9683999544111010e+00 4.0691993477934831e+00
|
||||
21 -1.0341263075995995e+02 -1.1423840166039041e+02 3.1936021053378994e+02
|
||||
22 -1.5542365647206464e+02 -3.8890276027745244e+01 -2.4024326774935034e+02
|
||||
23 2.5841715889810058e+02 1.5354615590321063e+02 -7.8607987174134777e+01
|
||||
24 5.3896923102196574e+01 -3.0322949731248093e+02 1.6130632782089333e+02
|
||||
25 -2.1735274208997180e+02 3.2245934788915356e+01 -1.8200420439742288e+02
|
||||
26 1.6288956112688177e+02 2.7072961131831073e+02 2.0080125537481287e+01
|
||||
27 7.5273517621355438e+01 -3.2045428878968869e+02 1.2880796778486720e+02
|
||||
28 -2.5930439613689083e+02 1.0912216185993132e+02 -1.7454257114826569e+02
|
||||
29 1.8442724641013544e+02 2.1132796437915553e+02 4.5712504667783321e+01
|
||||
1 -4.2201968881321626e+01 2.2703250935846182e+02 3.3273391888035559e+02
|
||||
2 1.6847858913295019e+02 1.3606134421606561e+02 -1.9941084877887243e+02
|
||||
3 -1.2321340703953925e+02 -3.6062056378150629e+02 -1.3466646679006780e+02
|
||||
4 -3.9006884780816291e+00 1.0481963041049605e+00 -2.9623262927419067e+00
|
||||
5 -1.8354590867724914e+00 -1.4475985061294689e+00 6.0631541801699171e+00
|
||||
6 -8.9032783155934317e+02 1.1299289308685302e+03 1.8321300103795804e+03
|
||||
7 9.0158583430341977e+01 -4.7901212997541057e+02 -2.4015892785368392e+03
|
||||
8 1.6365573694260343e+02 -1.3684972336641820e+02 3.7667493245161421e+02
|
||||
9 8.8106367511651086e+01 8.7126559883726713e+01 3.8395970391864171e+02
|
||||
10 5.4114622582007473e+02 -6.0733095338005251e+02 -1.8582514459050938e+02
|
||||
11 -2.0714192033185834e+00 -1.8800118670024522e+00 -5.3424054396319685e+00
|
||||
12 1.0617704722837059e+01 3.7630394807077678e+00 -1.9585662627339304e+00
|
||||
13 3.7741407948353456e+00 -1.5246125009677516e+00 -2.5130649515896136e-01
|
||||
14 -2.6822845987170942e+00 6.7873502496687710e-01 -4.2603412385570154e+00
|
||||
15 2.4508116527119253e-01 3.8809575010054203e+00 4.4310068362479132e-01
|
||||
16 6.3905092415436354e+02 -4.5086949029563522e+02 -1.6791697714406853e+03
|
||||
17 -6.3783959457073377e+02 4.4979249581228345e+02 1.6817610538481179e+03
|
||||
18 3.0272277835398670e-01 4.7379289991392719e+00 -7.8034285376241543e+00
|
||||
19 2.0244727517852534e+00 -7.0657813977771611e-01 5.5357058191855995e+00
|
||||
20 -2.8988776443681736e+00 -3.9683999894026041e+00 4.0691993029340647e+00
|
||||
21 -1.0341263065498799e+02 -1.1423840178679197e+02 3.1936021030121509e+02
|
||||
22 -1.5542365630128634e+02 -3.8890275987962255e+01 -2.4024326769300251e+02
|
||||
23 2.5841715875830880e+02 1.5354615582334912e+02 -7.8607987271907220e+01
|
||||
24 5.3896923047294841e+01 -3.0322949730419214e+02 1.6130632768541122e+02
|
||||
25 -2.1735274220349024e+02 3.2245934733275206e+01 -1.8200420480848757e+02
|
||||
26 1.6288956102746570e+02 2.7072961124241522e+02 2.0080125481883435e+01
|
||||
27 7.5273517928279475e+01 -3.2045428858181532e+02 1.2880796767168241e+02
|
||||
28 -2.5930439614211059e+02 1.0912216182765236e+02 -1.7454257108073983e+02
|
||||
29 1.8442724639765436e+02 2.1132796438738058e+02 4.5712504653143156e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:33 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:51 2025
|
||||
epsilon: 5e-14
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -46,71 +46,71 @@ extract: ! |
|
||||
emin 2
|
||||
natoms: 29
|
||||
init_vdwl: 96.7010777193035
|
||||
init_coul: 114.13138358010185
|
||||
init_coul: 114.13138250599218
|
||||
init_stress: ! |2-
|
||||
2.1426829544057128e+02 1.9935971136506137e+02 4.3556533091279061e+02 -7.4617042670646882e+01 1.2498073409815488e+01 6.6416969682910434e+01
|
||||
2.1426829541379644e+02 1.9935971050184330e+02 4.3556532976318198e+02 -7.4617041559906937e+01 1.2498073435471714e+01 6.6416970385080290e+01
|
||||
init_forces: ! |2
|
||||
1 3.8063540038860815e+00 3.6504334556230098e+01 3.6401036653794819e+01
|
||||
2 1.4992151245291565e+01 9.2377701764587314e+00 -1.9271618350986557e+01
|
||||
3 -1.8467677444306791e+01 -4.5942266229595141e+01 -1.6545420874054852e+01
|
||||
4 -7.6975005709256816e-01 2.6211762302308950e-01 -9.1555678538711993e-01
|
||||
5 -6.6462340336505532e-01 3.4183289400279693e-01 1.0634710493565265e+00
|
||||
6 -7.9071623790678899e+01 8.8001381958858630e+01 9.4186714231107260e+01
|
||||
7 -2.5739703617720280e+00 -2.5636845737214525e+01 -1.6738718973925620e+02
|
||||
8 1.5351191151846669e+01 -6.1847662111865054e+00 6.1897996076445629e+01
|
||||
9 9.3500622122834400e+00 2.5923080621048316e+00 3.4665809438371554e+01
|
||||
10 5.2836346805999348e+01 -6.4993623768568071e+01 -2.0864140654218623e+01
|
||||
11 -1.1941982406185945e+00 5.6806846401317801e-01 -1.6059705754150249e+00
|
||||
12 8.6462977561398766e+00 2.5575488133658530e+00 -1.4254724713359790e+00
|
||||
13 6.7597708342886142e-01 -2.5072508106023988e-01 -2.0896855337022507e-01
|
||||
14 -1.5434867277483466e+00 5.4765696604674541e-01 -1.0190709158699214e+00
|
||||
15 2.2457155104637833e-01 7.6231382062150277e-01 -7.4802783492469904e-01
|
||||
16 4.5137436898325845e+01 -3.4326825112634985e+01 -1.0960850806297756e+02
|
||||
17 -4.5603216943836216e+01 3.5547301969456093e+01 1.0945044673096160e+02
|
||||
18 7.8962867031022954e-01 6.1010209082701365e+00 -8.9949289768152934e+00
|
||||
19 1.8465216648238358e+00 -1.3981992396425149e+00 6.2356861718737768e+00
|
||||
20 -3.1301465769913177e+00 -4.5668945072673912e+00 4.7513171877290912e+00
|
||||
21 -5.4923412999627610e+00 -3.4240832616840540e+00 1.3905788016613014e+01
|
||||
22 -9.6175558072073954e+00 -3.5754449960876262e+00 -1.1359707487149203e+01
|
||||
23 1.4601433075235096e+01 7.5510862657383138e+00 -1.9622586855343780e+00
|
||||
24 2.1174251144433560e+00 -1.1529396499686596e+01 6.2428051021405864e+00
|
||||
25 -1.2368746082613741e+01 -1.0508894937953444e+00 -9.4260176597300021e+00
|
||||
26 9.6324510178657121e+00 1.2393700305539674e+01 2.5399815609697223e+00
|
||||
27 2.9037102814588285e+00 -1.2180624835780948e+01 5.0275816273007337e+00
|
||||
28 -1.4250304832815443e+01 3.0300321386140592e+00 -8.8153806609288345e+00
|
||||
29 1.1836083036624068e+01 9.0621100518602020e+00 3.7896044412902152e+00
|
||||
run_vdwl: 96.41713579844998
|
||||
run_coul: 114.08854187539558
|
||||
1 3.8063542133589094e+00 3.6504334337937287e+01 3.6401036744423138e+01
|
||||
2 1.4992151342608693e+01 9.2377702623505709e+00 -1.9271618445079927e+01
|
||||
3 -1.8467677431351582e+01 -4.5942266228865869e+01 -1.6545420874014514e+01
|
||||
4 -7.6975004721279594e-01 2.6211759870129020e-01 -9.1555679631703124e-01
|
||||
5 -6.6462335151627094e-01 3.4183289492699109e-01 1.0634710200849802e+00
|
||||
6 -7.9071623803091853e+01 8.8001381743250576e+01 9.4186714282208044e+01
|
||||
7 -2.5739702263041879e+00 -2.5636845537016026e+01 -1.6738718989804201e+02
|
||||
8 1.5351191218189221e+01 -6.1847664291312920e+00 6.1897996364913723e+01
|
||||
9 9.3500622082489659e+00 2.5923079513804708e+00 3.4665809409109194e+01
|
||||
10 5.2836346824364831e+01 -6.4993623784440729e+01 -2.0864140678341428e+01
|
||||
11 -1.1941982272108427e+00 5.6806837186318493e-01 -1.6059705189119113e+00
|
||||
12 8.6462978433093998e+00 2.5575488566716111e+00 -1.4254725467495706e+00
|
||||
13 6.7597712795322007e-01 -2.5072511359723543e-01 -2.0896855110463572e-01
|
||||
14 -1.5434868504116530e+00 5.4765701325041249e-01 -1.0190709035117853e+00
|
||||
15 2.2457155006385837e-01 7.6231384084166787e-01 -7.4802786046713310e-01
|
||||
16 4.5137436629899334e+01 -3.4326824884906522e+01 -1.0960850818516610e+02
|
||||
17 -4.5603216851986510e+01 3.5547302449470216e+01 1.0945044648003550e+02
|
||||
18 7.8962858299665051e-01 6.1010210592515142e+00 -8.9949290295488709e+00
|
||||
19 1.8465215509560775e+00 -1.3981995526080342e+00 6.2356863423919728e+00
|
||||
20 -3.1301464915137975e+00 -4.5668943458128641e+00 4.7513171062355912e+00
|
||||
21 -5.4923415947428884e+00 -3.4240834229122927e+00 1.3905788126190993e+01
|
||||
22 -9.6175557103781326e+00 -3.5754447976062842e+00 -1.1359707341792181e+01
|
||||
23 1.4601433117394762e+01 7.5510862744747209e+00 -1.9622587644988154e+00
|
||||
24 2.1174250888672606e+00 -1.1529396914037369e+01 6.2428049267908792e+00
|
||||
25 -1.2368746053228080e+01 -1.0508892781334387e+00 -9.4260175161162749e+00
|
||||
26 9.6324509825281162e+00 1.2393700320633020e+01 2.5399816726479485e+00
|
||||
27 2.9037104383634031e+00 -1.2180625063461417e+01 5.0275817381735841e+00
|
||||
28 -1.4250304905987187e+01 3.0300323263611406e+00 -8.8153806371009971e+00
|
||||
29 1.1836082825833090e+01 9.0621100511646979e+00 3.7896043335576088e+00
|
||||
run_vdwl: 96.41713579828533
|
||||
run_coul: 114.08853786350247
|
||||
run_stress: ! |2-
|
||||
2.1450745398007408e+02 1.9939196542234055e+02 4.3286812623303888e+02 -7.4141058257828249e+01 1.2618786425639284e+01 6.6376041002915073e+01
|
||||
2.1450745169320601e+02 1.9939196188375604e+02 4.3286812182386586e+02 -7.4141059581030902e+01 1.2618786378345249e+01 6.6376040000384833e+01
|
||||
run_forces: ! |2
|
||||
1 3.8828872653343498e+00 3.6463725556427619e+01 3.6257896849517820e+01
|
||||
2 1.4924545940177273e+01 9.2090398695070466e+00 -1.9143537856252454e+01
|
||||
3 -1.8493623279553017e+01 -4.5867021235207915e+01 -1.6527038968345217e+01
|
||||
4 -7.6479646849219141e-01 2.6024357744121046e-01 -9.1474919999545456e-01
|
||||
5 -6.6328801425565920e-01 3.4283718001069768e-01 1.0602029810556921e+00
|
||||
6 -7.8530531552063351e+01 8.7386730163882874e+01 9.2721533083164829e+01
|
||||
7 -2.5666474823727818e+00 -2.5403376222192239e+01 -1.6541907662571850e+02
|
||||
8 1.4798246325068357e+01 -5.7154820495685827e+00 6.1603071652534581e+01
|
||||
9 9.3180361785185521e+00 2.5127852284655998e+00 3.4497875229370322e+01
|
||||
10 5.2897821081096858e+01 -6.5033051751345383e+01 -2.0907304133782173e+01
|
||||
11 -1.1915478678681515e+00 5.7622541458440502e-01 -1.5927961449898853e+00
|
||||
12 8.6407539107557021e+00 2.5524462479356780e+00 -1.4323860218817954e+00
|
||||
13 6.7150798013844337e-01 -2.4853516090447680e-01 -2.0921307052603769e-01
|
||||
14 -1.5409719878339987e+00 5.4690842216529922e-01 -1.0090959664212136e+00
|
||||
15 2.2421449452525308e-01 7.6181421958015849e-01 -7.4885515862640728e-01
|
||||
16 4.4986872666673108e+01 -3.4277777116405055e+01 -1.0929296448182528e+02
|
||||
17 -4.5463398538442803e+01 3.5518777374819898e+01 1.0911844472603258e+02
|
||||
18 7.4222764304575850e-01 6.0551892628111412e+00 -8.9521238829033081e+00
|
||||
19 1.8833048803056203e+00 -1.3700709619469276e+00 6.2495413997112834e+00
|
||||
20 -3.1187343946311867e+00 -4.5482194718391051e+00 4.6959056855629351e+00
|
||||
21 -5.5843391518688481e+00 -3.4731093423482911e+00 1.4032433003745099e+01
|
||||
22 -9.6897849663878759e+00 -3.5975878340976410e+00 -1.1444642682572457e+01
|
||||
23 1.4766131006485551e+01 7.6207126959288134e+00 -2.0042163300131395e+00
|
||||
24 2.3118471712710682e+00 -1.1909120223594128e+01 6.5280172157462850e+00
|
||||
25 -1.2764216123968907e+01 -1.0116261962196811e+00 -9.7604697387323327e+00
|
||||
26 9.8350458155314868e+00 1.2736285755878990e+01 2.5921787621956915e+00
|
||||
27 2.9897354745952294e+00 -1.2306382022562630e+01 5.0793326703424180e+00
|
||||
28 -1.4392398222761230e+01 3.0820635930425020e+00 -8.8993522121934525e+00
|
||||
29 1.1891100216977380e+01 9.1355750257501018e+00 3.8213892157995759e+00
|
||||
1 3.8828874479267590e+00 3.6463725594223924e+01 3.6257896701187484e+01
|
||||
2 1.4924546138718572e+01 9.2090397833292741e+00 -1.9143537873440096e+01
|
||||
3 -1.8493623283018984e+01 -4.5867021237233907e+01 -1.6527038975922412e+01
|
||||
4 -7.6479647526339389e-01 2.6024356126275677e-01 -9.1474921262367670e-01
|
||||
5 -6.6328792363673572e-01 3.4283713423133655e-01 1.0602029654693699e+00
|
||||
6 -7.8530531360091800e+01 8.7386730012188039e+01 9.2721533236687080e+01
|
||||
7 -2.5666474834201316e+00 -2.5403376005568727e+01 -1.6541907666938127e+02
|
||||
8 1.4798246219145947e+01 -5.7154818834192245e+00 6.1603071517045940e+01
|
||||
9 9.3180364135398914e+00 2.5127850858315788e+00 3.4497875319621926e+01
|
||||
10 5.2897821100179470e+01 -6.5033051760635004e+01 -2.0907304124850540e+01
|
||||
11 -1.1915478646767441e+00 5.7622537513392691e-01 -1.5927961481967388e+00
|
||||
12 8.6407536232565931e+00 2.5524462874295675e+00 -1.4323859952724569e+00
|
||||
13 6.7150802136359544e-01 -2.4853514576246191e-01 -2.0921311492092301e-01
|
||||
14 -1.5409720187967748e+00 5.4690851064446666e-01 -1.0090960352027436e+00
|
||||
15 2.2421437855799323e-01 7.6181420836435987e-01 -7.4885514706562484e-01
|
||||
16 4.4986872707965830e+01 -3.4277777292942069e+01 -1.0929296436192051e+02
|
||||
17 -4.5463398741319992e+01 3.5518777660817854e+01 1.0911844481114034e+02
|
||||
18 7.4222762084671268e-01 6.0551895898910288e+00 -8.9521238555194724e+00
|
||||
19 1.8833048523049818e+00 -1.3700710010263228e+00 6.2495414559888358e+00
|
||||
20 -3.1187344391964413e+00 -4.5482195213975949e+00 4.6959056815043549e+00
|
||||
21 -5.5843392914449455e+00 -3.4731094465673844e+00 1.4032433442643164e+01
|
||||
22 -9.6897848858423909e+00 -3.5975878971498534e+00 -1.1444642799648291e+01
|
||||
23 1.4766131375896402e+01 7.6207126783638017e+00 -2.0042162295610990e+00
|
||||
24 2.3118470516003664e+00 -1.1909120736458288e+01 6.5280169446740999e+00
|
||||
25 -1.2764216236361181e+01 -1.0116261754026274e+00 -9.7604698735374988e+00
|
||||
26 9.8350459043573473e+00 1.2736285873666226e+01 2.5921789070312067e+00
|
||||
27 2.9897354687690085e+00 -1.2306381944651838e+01 5.0793325973060055e+00
|
||||
28 -1.4392398533466777e+01 3.0820636482487358e+00 -8.8993522567985313e+00
|
||||
29 1.1891100212106810e+01 9.1355750445884567e+00 3.8213890935621366e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:33 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:51 2025
|
||||
epsilon: 5e-14
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -45,71 +45,71 @@ extract: ! |
|
||||
emin 2
|
||||
natoms: 29
|
||||
init_vdwl: 96.70657897101943
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |2-
|
||||
2.1576627676023486e+02 2.0228719011799453e+02 4.3979510063773620e+02 -7.5690138459154355e+01 1.2065647143142451e+01 6.5079399089331773e+01
|
||||
2.1576627640220636e+02 2.0228718847336847e+02 4.3979510056620217e+02 -7.5690136534314632e+01 1.2065645860950045e+01 6.5079399745034280e+01
|
||||
init_forces: ! |2
|
||||
1 4.2042787269212889e+00 3.6444749742705817e+01 3.6056455424051620e+01
|
||||
2 1.4806227664973370e+01 9.4880178776488968e+00 -1.9034047044832302e+01
|
||||
3 -1.8441348107439527e+01 -4.5933535812936697e+01 -1.6571059173695105e+01
|
||||
4 -8.8572914509858358e-01 2.3906833324653143e-01 -8.1456581353951463e-01
|
||||
5 -7.8122754006659756e-01 2.6956984186948713e-01 1.1211907349575976e+00
|
||||
6 -7.9548056111705449e+01 8.7614080940910071e+01 9.5040524844536478e+01
|
||||
7 -2.2820059071256287e+00 -2.5285370748788793e+01 -1.6792673471270220e+02
|
||||
8 1.5509241025884217e+01 -5.6203387821404664e+00 6.1374953177520482e+01
|
||||
9 9.1499240744068846e+00 2.2951718921303623e+00 3.4709804800440125e+01
|
||||
10 5.2867384349981798e+01 -6.5087953829125880e+01 -2.0818013619798478e+01
|
||||
11 -1.1355655251284413e+00 4.4280533964122426e-01 -1.5267742888285525e+00
|
||||
12 8.3251334301978357e+00 2.9385131260882900e+00 -1.5865316693345168e+00
|
||||
13 7.7268990831094120e-01 -3.4740334207757440e-01 -1.9148518257112981e-01
|
||||
14 -1.4123137952011198e+00 4.2637112386909193e-01 -9.9576606171313831e-01
|
||||
15 3.2055143738369074e-01 6.8121507603768083e-01 -6.9294130349265115e-01
|
||||
16 4.5259672153417263e+01 -3.4602089275382227e+01 -1.0994168082835864e+02
|
||||
17 -4.5572438190581508e+01 3.5819669692051264e+01 1.1013687701693468e+02
|
||||
18 3.5550684862775483e-01 4.7674609452150554e+00 -7.8514364419569604e+00
|
||||
19 1.9904613839560183e+00 -7.2131886371453002e-01 5.5226696600669305e+00
|
||||
20 -2.9139292478848136e+00 -3.9880447108174035e+00 4.1256932557392059e+00
|
||||
21 -5.6216445079650361e+00 -4.1854635550801484e+00 1.4821711465794586e+01
|
||||
22 -9.5337581901903015e+00 -3.3182163266053921e+00 -1.1885318525402074e+01
|
||||
23 1.4735505785743449e+01 7.9233251814536452e+00 -2.4279742747120827e+00
|
||||
24 2.2664423467211599e+00 -1.3083295238259234e+01 6.7409823164195153e+00
|
||||
25 -1.2540675433195489e+01 -4.2484504412297519e-01 -9.6996477960927994e+00
|
||||
26 9.7093007551936363e+00 1.3248403388028422e+01 2.3370770812664112e+00
|
||||
27 3.4241478263070952e+00 -1.3796208945185219e+01 5.8526835192637785e+00
|
||||
28 -1.4607810988101456e+01 3.9069573281401428e+00 -9.2683775626899187e+00
|
||||
29 1.1580034971657559e+01 9.8887046452005567e+00 3.3917310027287062e+00
|
||||
run_vdwl: 96.42120320112426
|
||||
run_coul: 225.7854621657423
|
||||
1 4.2042789843486279e+00 3.6444749634770481e+01 3.6056455704655974e+01
|
||||
2 1.4806227768084909e+01 9.4880178292448836e+00 -1.9034047091311912e+01
|
||||
3 -1.8441348090230882e+01 -4.5933535810245118e+01 -1.6571059165686712e+01
|
||||
4 -8.8572910976240904e-01 2.3906834187907178e-01 -8.1456582262132993e-01
|
||||
5 -7.8122747874743437e-01 2.6956985322132371e-01 1.1211906919399262e+00
|
||||
6 -7.9548056195293597e+01 8.7614080596063502e+01 9.5040524885986542e+01
|
||||
7 -2.2820056505997748e+00 -2.5285370419828563e+01 -1.6792673508780209e+02
|
||||
8 1.5509241215973098e+01 -5.6203393020092367e+00 6.1374953741358723e+01
|
||||
9 9.1499240226700120e+00 2.2951718000890153e+00 3.4709804792872490e+01
|
||||
10 5.2867384371439478e+01 -6.5087953855775922e+01 -2.0818013673082216e+01
|
||||
11 -1.1355655233648527e+00 4.4280527666523739e-01 -1.5267742373530298e+00
|
||||
12 8.3251335577264953e+00 2.9385130531506150e+00 -1.5865316872976947e+00
|
||||
13 7.7268997673774420e-01 -3.4740336792354137e-01 -1.9148520225527935e-01
|
||||
14 -1.4123139581827449e+00 4.2637117878364067e-01 -9.9576601925447950e-01
|
||||
15 3.2055140826184181e-01 6.8121511543559499e-01 -6.9294135328441564e-01
|
||||
16 4.5259671786283484e+01 -3.4602088856869820e+01 -1.0994168084448194e+02
|
||||
17 -4.5572438122136397e+01 3.5819670288472423e+01 1.1013687656892876e+02
|
||||
18 3.5550663006278604e-01 4.7674611516086269e+00 -7.8514363689100817e+00
|
||||
19 1.9904612464694140e+00 -7.2131916280410235e-01 5.5226697190577401e+00
|
||||
20 -2.9139290536773181e+00 -3.9880446318637155e+00 4.1256931362261193e+00
|
||||
21 -5.6216444978652831e+00 -4.1854635257647441e+00 1.4821711457192910e+01
|
||||
22 -9.5337580146614709e+00 -3.3182162940949493e+00 -1.1885318444744852e+01
|
||||
23 1.4735505646001426e+01 7.9233251274861782e+00 -2.4279743526990201e+00
|
||||
24 2.2664422208723849e+00 -1.3083295303850901e+01 6.7409821379043686e+00
|
||||
25 -1.2540675395870361e+01 -4.2484497103759455e-01 -9.6996476210078377e+00
|
||||
26 9.7093007517251237e+00 1.3248403392940142e+01 2.3370770684362872e+00
|
||||
27 3.4241476489201759e+00 -1.3796209017408508e+01 5.8526835518543452e+00
|
||||
28 -1.4607811022655683e+01 3.9069573051473170e+00 -9.2683775764186187e+00
|
||||
29 1.1580034877471226e+01 9.8887045745186075e+00 3.3917310917973231e+00
|
||||
run_vdwl: 96.42120320102734
|
||||
run_coul: 225.78545949033037
|
||||
run_stress: ! |2-
|
||||
2.1600120582585106e+02 2.0230920430734940e+02 4.3707690506386808e+02 -7.5214748198931886e+01 1.2184171804318320e+01 6.5043388456772135e+01
|
||||
2.1600120310088968e+02 2.0230920277498680e+02 4.3707690211727288e+02 -7.5214747404768730e+01 1.2184172694617473e+01 6.5043385625484163e+01
|
||||
run_forces: ! |2
|
||||
1 4.2796597114904324e+00 3.6403979010061875e+01 3.5912659741722948e+01
|
||||
2 1.4739949205893973e+01 9.4599795481966353e+00 -1.8905788546704152e+01
|
||||
3 -1.8467381140621082e+01 -4.5858328756063123e+01 -1.6552711652602305e+01
|
||||
4 -8.8088732856953211e-01 2.3729349962852248e-01 -8.1353804424809850e-01
|
||||
5 -7.7974938725084553e-01 2.7062763448512961e-01 1.1181904743251248e+00
|
||||
6 -7.9008592904952238e+01 8.7000104497958077e+01 9.3572994447006906e+01
|
||||
7 -2.2742184516678119e+00 -2.5050866411317585e+01 -1.6595618595499690e+02
|
||||
8 1.4957588645166137e+01 -5.1527415446134395e+00 6.1078429270246382e+01
|
||||
9 9.1183485175356118e+00 2.2161974773872304e+00 3.4542939908949478e+01
|
||||
10 5.2928632974275565e+01 -6.5127141931788884e+01 -2.0860699041951300e+01
|
||||
11 -1.1327694365656851e+00 4.5070379306314967e-01 -1.5133709355463731e+00
|
||||
12 8.3192763402157262e+00 2.9332870312016905e+00 -1.5947763000306718e+00
|
||||
13 7.6833913861050451e-01 -3.4526273723498407e-01 -1.9134516413379404e-01
|
||||
14 -1.4097210448112365e+00 4.2556675510813297e-01 -9.8548125330876379e-01
|
||||
15 3.2015079225668147e-01 6.8085776970431122e-01 -6.9321948881295903e-01
|
||||
16 4.5109154740699481e+01 -3.4552820005430682e+01 -1.0962282619975888e+02
|
||||
17 -4.5432370240070540e+01 3.5789850947623378e+01 1.0980141917259230e+02
|
||||
18 3.0462622346154156e-01 4.7171258255019612e+00 -7.8128303698810022e+00
|
||||
19 2.0280576306818405e+00 -6.9179672117043456e-01 5.5382195902992457e+00
|
||||
20 -2.9002573480422362e+00 -3.9668985984706917e+00 4.0724097232094278e+00
|
||||
21 -5.7129884718581989e+00 -4.2274340987079739e+00 1.4943083923686077e+01
|
||||
22 -9.6058560638376616e+00 -3.3434571785263514e+00 -1.1967361140923240e+01
|
||||
23 1.4899132999247600e+01 7.9896727918211035e+00 -2.4675478927225631e+00
|
||||
24 2.4605793061352186e+00 -1.3456280625087775e+01 7.0240062982177403e+00
|
||||
25 -1.2934642208568818e+01 -3.8774560178529960e-01 -1.0032546463242987e+01
|
||||
26 9.9105177763255696e+00 1.3586434886089229e+01 2.3900570614677861e+00
|
||||
27 3.5100738839466112e+00 -1.3920367869467380e+01 5.8994724820924489e+00
|
||||
28 -1.4748279177624394e+01 3.9579368385061908e+00 -9.3489687889113586e+00
|
||||
29 1.1633625318497806e+01 9.9615237733279596e+00 3.4253151439594753e+00
|
||||
1 4.2796600632898594e+00 3.6403979044987736e+01 3.5912659670631044e+01
|
||||
2 1.4739949534036686e+01 9.4599796013136874e+00 -1.8905788501262023e+01
|
||||
3 -1.8467381143754878e+01 -4.5858328761262655e+01 -1.6552711662231655e+01
|
||||
4 -8.8088730104822754e-01 2.3729346766381618e-01 -8.1353808330216182e-01
|
||||
5 -7.7974926362446384e-01 2.7062755836703739e-01 1.1181904370612286e+00
|
||||
6 -7.9008592616769590e+01 8.7000104191160560e+01 9.3572994662117566e+01
|
||||
7 -2.2742185043227794e+00 -2.5050866159471692e+01 -1.6595618603092606e+02
|
||||
8 1.4957588487978727e+01 -5.1527413173130832e+00 6.1078429038955612e+01
|
||||
9 9.1183488717235566e+00 2.2161973542319053e+00 3.4542940011436464e+01
|
||||
10 5.2928632997187052e+01 -6.5127141935247451e+01 -2.0860699049649931e+01
|
||||
11 -1.1327694436023841e+00 4.5070376158098946e-01 -1.5133709534394617e+00
|
||||
12 8.3192758393914605e+00 2.9332870321431010e+00 -1.5947761480654794e+00
|
||||
13 7.6833917746100400e-01 -3.4526269519323349e-01 -1.9134524862991287e-01
|
||||
14 -1.4097210754584981e+00 4.2556686777510150e-01 -9.8548134817003841e-01
|
||||
15 3.2015064724935277e-01 6.8085780108670713e-01 -6.9321949588339993e-01
|
||||
16 4.5109154809658413e+01 -3.4552820094820007e+01 -1.0962282592817608e+02
|
||||
17 -4.5432370507709223e+01 3.5789851079068626e+01 1.0980141941802674e+02
|
||||
18 3.0462601657247923e-01 4.7171258857918570e+00 -7.8128300418462668e+00
|
||||
19 2.0280575678906865e+00 -6.9179667811392465e-01 5.5382196832141588e+00
|
||||
20 -2.9002573370771954e+00 -3.9668985408688680e+00 4.0724096378520747e+00
|
||||
21 -5.7129884437465694e+00 -4.2274340714532945e+00 1.4943083936245634e+01
|
||||
22 -9.6058561743076787e+00 -3.3434571315644668e+00 -1.1967361075876140e+01
|
||||
23 1.4899133084369172e+01 7.9896727960324023e+00 -2.4675479020464968e+00
|
||||
24 2.4605791289430843e+00 -1.3456280873596105e+01 7.0240058718392095e+00
|
||||
25 -1.2934642412464443e+01 -3.8774591334074149e-01 -1.0032546868381433e+01
|
||||
26 9.9105178978417623e+00 1.3586434971209254e+01 2.3900571318293635e+00
|
||||
27 3.5100739688936065e+00 -1.3920367858431849e+01 5.8994724775717202e+00
|
||||
28 -1.4748279268425403e+01 3.9579368136421555e+00 -9.3489688628094765e+00
|
||||
29 1.1633625399824400e+01 9.9615238046224093e+00 3.4253152239152209e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:34 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:52 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -30,71 +30,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2392013922833
|
||||
init_coul: 262.6314105514831
|
||||
init_coul: 262.6314097533434
|
||||
init_stress: ! |2-
|
||||
2.1905446008358158e+03 2.1830788130354440e+03 4.6581902934947393e+03 -7.4288114980317005e+02 2.6990022323315568e+01 6.7591506205400140e+02
|
||||
2.1905446004777873e+03 2.1830788113908188e+03 4.6581902934232075e+03 -7.4288114787833115e+02 2.6990021041122837e+01 6.7591506270970478e+02
|
||||
init_forces: ! |2
|
||||
1 -2.2440986789065228e+01 2.6839510344190973e+02 3.3548778280211798e+02
|
||||
2 1.6014525925595575e+02 1.2916401535280644e+02 -1.9007855755707530e+02
|
||||
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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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|
||||
15 4.2168780003223016e-01 8.7977952410479840e+00 2.0699996667940117e+00
|
||||
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|
||||
17 -4.5697820745668372e+02 3.2194358895792664e+02 1.2030903912557251e+03
|
||||
18 -2.9720916995537250e-01 1.7565528041526848e+00 2.4294595600637425e+00
|
||||
19 -2.6658359770891962e+00 -3.5543374045750902e+00 -7.0028189781643846e-01
|
||||
20 2.3030721439983917e+00 1.6788097920639553e+00 8.8716903513438167e-02
|
||||
21 -7.2491063802446362e+01 -8.0704358127081790e+01 2.2713112533044830e+02
|
||||
22 -1.1047018068190837e+02 -2.7622196765220032e+01 -1.7106973071745716e+02
|
||||
23 1.8254515931328083e+02 1.0874225209184637e+02 -5.5558583211276250e+01
|
||||
24 3.7139491235265282e+01 -2.1182968640787311e+02 1.1239472233677957e+02
|
||||
25 -1.5173442866720330e+02 2.2482894929853938e+01 -1.2683236039424271e+02
|
||||
26 1.1404997991795076e+02 1.8910942242955088e+02 1.3865308691923977e+01
|
||||
27 5.1263700853661504e+01 -2.2708329750901160e+02 9.0733209165823396e+01
|
||||
28 -1.8280634707113845e+02 7.6676770092406045e+01 -1.2320543608135794e+02
|
||||
29 1.3193901956336219e+02 1.5040612883439849e+02 3.2448966441423750e+01
|
||||
run_vdwl: 719.3959430344001
|
||||
run_coul: 262.5773904073192
|
||||
1 -2.2440986531637918e+01 2.6839510333397442e+02 3.3548778308272227e+02
|
||||
2 1.6014525935906732e+02 1.2916401530440248e+02 -1.9007855760355494e+02
|
||||
3 -1.3523588447600514e+02 -3.8701969643021744e+02 -1.4563951604776619e+02
|
||||
4 -8.1626375288864050e+00 2.0129845692154134e+00 -5.9838235278746064e+00
|
||||
5 -3.2509808135308504e+00 -3.8006487364296109e+00 1.2238094953890332e+01
|
||||
6 -8.3272100521285506e+02 9.6240884906848396e+02 1.1512799862618144e+03
|
||||
7 5.9109223405042037e+01 -3.3613343464510382e+02 -1.7166010207001209e+03
|
||||
8 1.4374025320074932e+02 -1.0687979138247279e+02 3.9897085022051533e+02
|
||||
9 8.0822100032908779e+01 8.1693083332457746e+01 3.5446319827188853e+02
|
||||
10 5.3122611739506851e+02 -6.1057993049041613e+02 -1.8379536908280522e+02
|
||||
11 -3.0599395897320343e+00 -5.2185576912232916e+00 -1.0179624193280189e+01
|
||||
12 1.9237456638253516e+01 1.0181865485230048e+01 -6.1597946962429635e+00
|
||||
13 8.3909905206359507e+00 -3.3718282037206020e+00 -3.3038110525671516e-01
|
||||
14 -4.1292664704920226e+00 9.9336700902450659e-01 -9.3350056157849455e+00
|
||||
15 4.2168777091038173e-01 8.7977952804458983e+00 2.0699996170022472e+00
|
||||
16 4.6411046254504151e+02 -3.3264571995913252e+02 -1.1912223268689547e+03
|
||||
17 -4.5697820738823856e+02 3.2194358955434774e+02 1.2030903908077194e+03
|
||||
18 -2.9720938852034218e-01 1.7565530105462539e+00 2.4294596331106240e+00
|
||||
19 -2.6658361145758018e+00 -3.5543377036646633e+00 -7.0028183882563089e-01
|
||||
20 2.3030723382058880e+00 1.6788098710176440e+00 8.8716784000352419e-02
|
||||
21 -7.2491063792346580e+01 -8.0704358097766402e+01 2.2713112532184664e+02
|
||||
22 -1.1047018050637956e+02 -2.7622196732709590e+01 -1.7106973063679999e+02
|
||||
23 1.8254515917353879e+02 1.0874225203787888e+02 -5.5558583289263190e+01
|
||||
24 3.7139491109416483e+01 -2.1182968647346476e+02 1.1239472215826440e+02
|
||||
25 -1.5173442862987818e+02 2.2482895002939319e+01 -1.2683236021915776e+02
|
||||
26 1.1404997991448225e+02 1.8910942243446260e+02 1.3865308679093854e+01
|
||||
27 5.1263700676274567e+01 -2.2708329758123489e+02 9.0733209198413945e+01
|
||||
28 -1.8280634710569268e+02 7.6676770069413209e+01 -1.2320543609508664e+02
|
||||
29 1.3193901946917586e+02 1.5040612876371651e+02 3.2448966530492370e+01
|
||||
run_vdwl: 719.3959430346418
|
||||
run_coul: 262.57739059511204
|
||||
run_stress: ! |2-
|
||||
2.1439470065972137e+03 2.1388099427650550e+03 4.3901771876285757e+03 -7.2215135528838152e+02 4.3981227731157169e+01 6.3726346514781233e+02
|
||||
2.1439470076053803e+03 2.1388099433687494e+03 4.3901771873924827e+03 -7.2215135614915175e+02 4.3981227440000168e+01 6.3726346563114396e+02
|
||||
run_forces: ! |2
|
||||
1 -1.9342112777764044e+01 2.6536047986408227e+02 3.2628112882188066e+02
|
||||
2 1.5478380987853197e+02 1.2483653254176838e+02 -1.8332859191802055e+02
|
||||
3 -1.3348486656752218e+02 -3.7921582829992821e+02 -1.4287155674732023e+02
|
||||
4 -8.1288300595478145e+00 2.0080320707984289e+00 -5.9722560784187575e+00
|
||||
5 -3.2351826602132863e+00 -3.7719418655198664e+00 1.2190139134122882e+01
|
||||
6 -8.0768848338103430e+02 9.2016491733383600e+02 1.0274658351618857e+03
|
||||
7 5.6698550307468736e+01 -3.1122940556308856e+02 -1.5733989002062301e+03
|
||||
8 1.3387241574644310e+02 -9.8275698627583083e+01 3.8773061254696188e+02
|
||||
9 7.8389123166777367e+01 7.8858364582844956e+01 3.4347185682031875e+02
|
||||
10 5.2128680625044581e+02 -5.9933944258147972e+02 -1.8148565985727146e+02
|
||||
11 -3.0663897393660062e+00 -5.1690158790311020e+00 -1.0127704822035417e+01
|
||||
12 1.9218491178640956e+01 1.0175625315025894e+01 -6.2912900026938683e+00
|
||||
13 8.3443096072761875e+00 -3.3361882591914980e+00 -3.2980142478029900e-01
|
||||
14 -4.0925412507338894e+00 9.7261457606495283e-01 -9.2160486509597419e+00
|
||||
15 4.0396659601733209e-01 8.8125640821770475e+00 2.0895518255992327e+00
|
||||
16 4.3558458334132916e+02 -3.1347365174745744e+02 -1.1153604446371062e+03
|
||||
17 -4.2831293628122177e+02 3.0256033223226825e+02 1.1274168046352991e+03
|
||||
18 -3.0240272912362937e-01 1.7692204105371876e+00 2.4421821828695935e+00
|
||||
19 -2.6549708608109603e+00 -3.5598291696654596e+00 -6.9536106786938656e-01
|
||||
20 2.2933837220124476e+00 1.6713266856927325e+00 7.9302040608548133e-02
|
||||
21 -7.1399139014949796e+01 -7.8808617040884513e+01 2.2288288163778361e+02
|
||||
22 -1.0872540740988465e+02 -2.7364447046562592e+01 -1.6789057060588300e+02
|
||||
23 1.7970588157677136e+02 1.0659055047797085e+02 -5.4485901626092641e+01
|
||||
24 3.8719492028250940e+01 -2.1018768371930031e+02 1.1276643093423978e+02
|
||||
25 -1.5234502685835807e+02 2.2328378412375191e+01 -1.2741458439419397e+02
|
||||
26 1.1307896905891306e+02 1.8762341114219453e+02 1.4075794088855011e+01
|
||||
27 5.0253213439313768e+01 -2.2292638208302930e+02 8.8474597770747309e+01
|
||||
28 -1.7928804514846018e+02 7.5155357340410589e+01 -1.2061205423392185e+02
|
||||
29 1.2943333884079848e+02 1.4777042481467481e+02 3.2113608671625300e+01
|
||||
1 -1.9342112690541406e+01 2.6536048021927792e+02 3.2628112902844094e+02
|
||||
2 1.5478380961228476e+02 1.2483653246109644e+02 -1.8332859179935292e+02
|
||||
3 -1.3348486657567679e+02 -3.7921582831077012e+02 -1.4287155673824623e+02
|
||||
4 -8.1288300690453692e+00 2.0080320747914402e+00 -5.9722561084832009e+00
|
||||
5 -3.2351826714150804e+00 -3.7719418963855289e+00 1.2190139140336472e+01
|
||||
6 -8.0768848333267658e+02 9.2016491723996876e+02 1.0274658351900136e+03
|
||||
7 5.6698550045244296e+01 -3.1122940530846159e+02 -1.5733989000950342e+03
|
||||
8 1.3387241568297583e+02 -9.8275698698980932e+01 3.8773061225550470e+02
|
||||
9 7.8389123316753256e+01 7.8858364462272476e+01 3.4347185665916157e+02
|
||||
10 5.2128680621098715e+02 -5.9933944256341283e+02 -1.8148565976169252e+02
|
||||
11 -3.0663896624253022e+00 -5.1690160224004655e+00 -1.0127704781215742e+01
|
||||
12 1.9218491274821957e+01 1.0175625118000868e+01 -6.2912895939978917e+00
|
||||
13 8.3443095919769359e+00 -3.3361882136412544e+00 -3.2980137073870547e-01
|
||||
14 -4.0925413991786064e+00 9.7261463607748155e-01 -9.2160486400780517e+00
|
||||
15 4.0396661962799296e-01 8.8125641269572803e+00 2.0895517687127496e+00
|
||||
16 4.3558458385297234e+02 -3.1347365193967352e+02 -1.1153604446352249e+03
|
||||
17 -4.2831293651389518e+02 3.0256033245346714e+02 1.1274168043507043e+03
|
||||
18 -3.0240259186500568e-01 1.7692204890900325e+00 2.4421821579422498e+00
|
||||
19 -2.6549709434511390e+00 -3.5598293834048249e+00 -6.9536123474904643e-01
|
||||
20 2.2933838606600152e+00 1.6713267778865848e+00 7.9301984222302765e-02
|
||||
21 -7.1399138960715305e+01 -7.8808617098368487e+01 2.2288288158523861e+02
|
||||
22 -1.0872540743798902e+02 -2.7364447068398988e+01 -1.6789057063121470e+02
|
||||
23 1.7970588154303667e+02 1.0659055051727717e+02 -5.4485901583277538e+01
|
||||
24 3.8719492074375474e+01 -2.1018768356146299e+02 1.1276643104357611e+02
|
||||
25 -1.5234502679245674e+02 2.2328378377649923e+01 -1.2741458438574881e+02
|
||||
26 1.1307896888225015e+02 1.8762341100131442e+02 1.4075793987194427e+01
|
||||
27 5.0253213392119321e+01 -2.2292638206792674e+02 8.8474597775955843e+01
|
||||
28 -1.7928804506861673e+02 7.5155357355373994e+01 -1.2061205415376399e+02
|
||||
29 1.2943333874986257e+02 1.4777042482278591e+02 3.2113608585814418e+01
|
||||
...
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
tags: slow
|
||||
date_generated: Fri Mar 18 22:17:34 2022
|
||||
date_generated: Fri Jun 27 21:28:52 2025
|
||||
epsilon: 2.5e-09
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -31,71 +31,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.3738003573477
|
||||
init_coul: 225.82184873565126
|
||||
init_coul: 225.8218510433941
|
||||
init_stress: ! |2-
|
||||
2.1566620469893351e+03 2.1561339813185318e+03 4.6267173923329747e+03 -7.5508634691578300e+02 1.8219503726437118e+01 6.7619473035693068e+02
|
||||
2.1566620474209021e+03 2.1561339810804725e+03 4.6267173931727230e+03 -7.5508634584397021e+02 1.8219503153773378e+01 6.7619473026038202e+02
|
||||
init_forces: ! |2
|
||||
1 -2.0622983282961155e+01 2.6956534580029830e+02 3.3304204802960948e+02
|
||||
2 1.5804318240413494e+02 1.2736090839234397e+02 -1.8761883191590323e+02
|
||||
3 -1.3527896597872223e+02 -3.8712541339769712e+02 -1.4567430747473031e+02
|
||||
4 -7.9525168146660441e+00 2.1530558963966380e+00 -5.8369676370233030e+00
|
||||
5 -3.0584209055707383e+00 -3.3883612110150296e+00 1.2083104977092896e+01
|
||||
6 -8.3040950136000276e+02 9.6005842227652988e+02 1.1483426878761661e+03
|
||||
7 5.8117169450710406e+01 -3.3519934237603945e+02 -1.7141478315660804e+03
|
||||
8 1.4294492918820637e+02 -1.0474128492342160e+02 4.0227522971952038e+02
|
||||
9 8.0782717492831196e+01 7.9461644068013641e+01 3.5173835015620546e+02
|
||||
10 5.3094736355394900e+02 -6.1005894670748739e+02 -1.8379454042004096e+02
|
||||
11 -3.2540351699304226e+00 -4.8803818836117570e+00 -1.0223101113693632e+01
|
||||
12 2.0391758449230110e+01 1.0150613676434016e+01 -6.4978803294763292e+00
|
||||
13 8.0251518113258573e+00 -3.2176928330435310e+00 -3.2683197908682099e-01
|
||||
14 -4.4396727813244050e+00 1.0430004383341591e+00 -8.8469673028843019e+00
|
||||
15 1.4998046824562422e-01 8.2845476733436705e+00 2.0021375954684069e+00
|
||||
16 4.6253005044510280e+02 -3.3139197188969183e+02 -1.1873816442310826e+03
|
||||
17 -4.5576220557855908e+02 3.2170885409862240e+02 1.1992075698310732e+03
|
||||
18 3.5638704479518829e-01 4.7708006412867885e+00 -7.8562975727552891e+00
|
||||
19 1.9902557846149604e+00 -7.2127904297818812e-01 5.5221986246057204e+00
|
||||
20 -2.9135459277550035e+00 -3.9876257393340855e+00 4.1253810240312614e+00
|
||||
21 -6.9663078179814590e+01 -7.7247842265381763e+01 2.1698923902053193e+02
|
||||
22 -1.0627534328039305e+02 -2.6762808346658645e+01 -1.6366217395482369e+02
|
||||
23 1.7552280114847611e+02 1.0442576888932095e+02 -5.2822890438088827e+01
|
||||
24 3.5025338340240566e+01 -2.0265091606082774e+02 1.0716856710763977e+02
|
||||
25 -1.4546283072928165e+02 2.0973207655444337e+01 -1.2144531070021064e+02
|
||||
26 1.0987377485846795e+02 1.8142228050810775e+02 1.3660223060813415e+01
|
||||
27 4.9787264699025812e+01 -2.1702378476330091e+02 8.7171908363476405e+01
|
||||
28 -1.7608393218830406e+02 7.3301695273279591e+01 -1.1852448845096609e+02
|
||||
29 1.2668890703792840e+02 1.4371750615273265e+02 3.1331419700612329e+01
|
||||
run_vdwl: 719.707466025823
|
||||
run_coul: 225.90427160530612
|
||||
1 -2.0622983023842817e+01 2.6956534568535074e+02 3.3304204839293709e+02
|
||||
2 1.5804318249715286e+02 1.2736090830971801e+02 -1.8761883197080823e+02
|
||||
3 -1.3527896595494343e+02 -3.8712541340379272e+02 -1.4567430746874513e+02
|
||||
4 -7.9525167881232148e+00 2.1530559171747594e+00 -5.8369676601855334e+00
|
||||
5 -3.0584207510697445e+00 -3.3883612204045694e+00 1.2083104838725912e+01
|
||||
6 -8.3040950153851804e+02 9.6005842207716034e+02 1.1483426880364084e+03
|
||||
7 5.8117169568168450e+01 -3.3519934203111097e+02 -1.7141478323097986e+03
|
||||
8 1.4294492907590049e+02 -1.0474128488142631e+02 4.0227523043415920e+02
|
||||
9 8.0782717397189870e+01 7.9461643929415047e+01 3.5173834999642207e+02
|
||||
10 5.3094736349637765e+02 -6.1005894657545991e+02 -1.8379454055663871e+02
|
||||
11 -3.2540351610518630e+00 -4.8803820203773194e+00 -1.0223101118782438e+01
|
||||
12 2.0391758616693291e+01 1.0150613585400798e+01 -6.4978803592882306e+00
|
||||
13 8.0251518407128124e+00 -3.2176928296469800e+00 -3.2683204656438758e-01
|
||||
14 -4.4396728902768325e+00 1.0430004822388335e+00 -8.8469672382577169e+00
|
||||
15 1.4998042900883393e-01 8.2845477348979895e+00 2.0021375443787663e+00
|
||||
16 4.6253005054876917e+02 -3.3139197210603214e+02 -1.1873816438610129e+03
|
||||
17 -4.5576220545620117e+02 3.2170885460474830e+02 1.1992075694642772e+03
|
||||
18 3.5638682642630604e-01 4.7708008477929198e+00 -7.8562974999211903e+00
|
||||
19 1.9902554288331893e+00 -7.2127952885675672e-01 5.5221986287032898e+00
|
||||
20 -2.9135455153306480e+00 -3.9876254736210375e+00 4.1253809594472557e+00
|
||||
21 -6.9663078169659244e+01 -7.7247842236129046e+01 2.1698923901188249e+02
|
||||
22 -1.0627534280361448e+02 -2.6762808175723276e+01 -1.6366217374591187e+02
|
||||
23 1.7552280070750524e+02 1.0442576869690512e+02 -5.2822890644407515e+01
|
||||
24 3.5025338214380298e+01 -2.0265091612648723e+02 1.0716856692906950e+02
|
||||
25 -1.4546283071321685e+02 2.0973207716282758e+01 -1.2144531053679196e+02
|
||||
26 1.0987377487623704e+02 1.8142228052521531e+02 1.3660223059630454e+01
|
||||
27 4.9787264521591268e+01 -2.1702378483555950e+02 8.7171908396079473e+01
|
||||
28 -1.7608393234637407e+02 7.3301695213876954e+01 -1.1852448852388706e+02
|
||||
29 1.2668890706727575e+02 1.4371750611845013e+02 3.1331419848880536e+01
|
||||
run_vdwl: 719.707466024815
|
||||
run_coul: 225.9042702717072
|
||||
run_stress: ! |2-
|
||||
2.1107537361360182e+03 2.1122379552504867e+03 4.3599325102107177e+03 -7.3409236921986474e+02 3.5359618646489480e+01 6.3752277106167185e+02
|
||||
2.1107537366766146e+03 2.1122379566209488e+03 4.3599325099305152e+03 -7.3409236994265734e+02 3.5359617332711743e+01 6.3752277105751693e+02
|
||||
run_forces: ! |2
|
||||
1 -1.7610672394852518e+01 2.6644632431248175e+02 3.2393635089865097e+02
|
||||
2 1.5276958665434356e+02 1.2310601776366123e+02 -1.8097797708732665e+02
|
||||
3 -1.3352438090081597e+02 -3.7931520769127167e+02 -1.4290253187512442e+02
|
||||
4 -7.9210457502731337e+00 2.1479072302584812e+00 -5.8262865881732351e+00
|
||||
5 -3.0436143880288782e+00 -3.3598699332093314e+00 1.2037072102081241e+01
|
||||
6 -8.0541518082653477e+02 9.1789632113858670e+02 1.0248061071437037e+03
|
||||
7 5.5711018458375385e+01 -3.1035014009885305e+02 -1.5712640143719445e+03
|
||||
8 1.3310087603897301e+02 -9.6225165597898780e+01 3.9090028438361139e+02
|
||||
9 7.8393575753793314e+01 7.6654576011259167e+01 3.4092264932690875e+02
|
||||
10 5.2097954014410857e+02 -5.9878733287058924e+02 -1.8147990781552721e+02
|
||||
11 -3.2607667885017424e+00 -4.8312578569403319e+00 -1.0171801083768701e+01
|
||||
12 2.0370379096141331e+01 1.0143707584718694e+01 -6.6267618398320325e+00
|
||||
13 7.9794516510200149e+00 -3.1830748244242582e+00 -3.2644123113676088e-01
|
||||
14 -4.4037332344604563e+00 1.0233679901829353e+00 -8.7298909255223993e+00
|
||||
15 1.3154176233801926e-01 8.2984797069251162e+00 2.0213784297286561e+00
|
||||
16 4.3411491593864054e+02 -3.1229546190218986e+02 -1.1118126562209209e+03
|
||||
17 -4.2721103637272705e+02 3.0241089725386945e+02 1.1238250131223806e+03
|
||||
18 3.0045497286062922e-01 4.7293876819816942e+00 -7.8044970354168486e+00
|
||||
19 2.0270184104294646e+00 -7.0015259332978552e-01 5.5349993106565272e+00
|
||||
20 -2.8986380429838490e+00 -3.9674879282981315e+00 4.0696708689118921e+00
|
||||
21 -6.8658022887173402e+01 -7.5474150549115890e+01 2.1302465943201270e+02
|
||||
22 -1.0464809900208587e+02 -2.6524464715312742e+01 -1.6069148144898165e+02
|
||||
23 1.7288794145455157e+02 1.0241548860658946e+02 -5.1825424501001599e+01
|
||||
24 3.6621512241170926e+01 -2.0125837126005027e+02 1.0765962729257420e+02
|
||||
25 -1.4622311074707821e+02 2.0851691259343362e+01 -1.2215078389014762e+02
|
||||
26 1.0903617012781143e+02 1.8015275330755517e+02 1.3874390065113388e+01
|
||||
27 4.8836593718258968e+01 -2.1313610871443578e+02 8.5044671920562294e+01
|
||||
28 -1.7278645515645024e+02 7.1874823687510073e+01 -1.1608941660277667e+02
|
||||
29 1.2434418006914902e+02 1.4125650300099602e+02 3.1022998220703990e+01
|
||||
1 -1.7610672392498458e+01 2.6644632490609473e+02 3.2393635095866114e+02
|
||||
2 1.5276958631708391e+02 1.2310601759288861e+02 -1.8097797701250585e+02
|
||||
3 -1.3352438090350043e+02 -3.7931520772359721e+02 -1.4290253185900136e+02
|
||||
4 -7.9210456299715801e+00 2.1479072485024244e+00 -5.8262866030938527e+00
|
||||
5 -3.0436144358616311e+00 -3.3598700586948023e+00 1.2037072165366357e+01
|
||||
6 -8.0541518085083499e+02 9.1789632093088187e+02 1.0248061071216628e+03
|
||||
7 5.5711018256255002e+01 -3.1035013997213434e+02 -1.5712640138757629e+03
|
||||
8 1.3310087581821995e+02 -9.6225165747837480e+01 3.9090028380913242e+02
|
||||
9 7.8393575898952363e+01 7.6654576046746399e+01 3.4092264911671867e+02
|
||||
10 5.2097954011900811e+02 -5.9878733285032899e+02 -1.8147990764791965e+02
|
||||
11 -3.2607666883433035e+00 -4.8312580109575913e+00 -1.0171801018925446e+01
|
||||
12 2.0370379183148376e+01 1.0143707369096676e+01 -6.6267614110964574e+00
|
||||
13 7.9794516666619542e+00 -3.1830747742137899e+00 -3.2644119464127502e-01
|
||||
14 -4.4037333262870506e+00 1.0233680564507184e+00 -8.7298909222682273e+00
|
||||
15 1.3154176700170156e-01 8.2984797565304795e+00 2.0213783290660867e+00
|
||||
16 4.3411491626178906e+02 -3.1229546188986870e+02 -1.1118126563575277e+03
|
||||
17 -4.2721103642454142e+02 3.0241089729621348e+02 1.1238250130640440e+03
|
||||
18 3.0045513485697006e-01 4.7293877981262815e+00 -7.8044970531296993e+00
|
||||
19 2.0270184789016108e+00 -7.0015264937215804e-01 5.5349992293991637e+00
|
||||
20 -2.8986379847241697e+00 -3.9674878415492620e+00 4.0696706680862000e+00
|
||||
21 -6.8658022798881035e+01 -7.5474150626714930e+01 2.1302465933771546e+02
|
||||
22 -1.0464809950469646e+02 -2.6524464959071569e+01 -1.6069148168529787e+02
|
||||
23 1.7288794190732472e+02 1.0241548885363991e+02 -5.1825424265178029e+01
|
||||
24 3.6621512284249832e+01 -2.0125837113686185e+02 1.0765962737975697e+02
|
||||
25 -1.4622311063886428e+02 2.0851691209033010e+01 -1.2215078382598701e+02
|
||||
26 1.0903616998342933e+02 1.8015275318338720e+02 1.3874390001033376e+01
|
||||
27 4.8836593675670485e+01 -2.1313610869878400e+02 8.5044671923710439e+01
|
||||
28 -1.7278645407231662e+02 7.1874823997129113e+01 -1.1608941604106468e+02
|
||||
29 1.2434417889876762e+02 1.4125650269526525e+02 3.1022997669046095e+01
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:35 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:53 2025
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -30,71 +30,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 38.12874988208239
|
||||
init_coul: 262.6314105514831
|
||||
init_coul: 262.6314097533434
|
||||
init_stress: ! |-
|
||||
-9.1891422055344222e+01 -1.3287971490682878e+02 -3.2601696704317601e+02 3.0074184644070325e+01 -4.6650710964193243e+00 -8.2199034124021594e+01
|
||||
-9.1891422413372680e+01 -1.3287971655145481e+02 -3.2601696711471004e+02 3.0074186568910179e+01 -4.6650723786116908e+00 -8.2199033468319186e+01
|
||||
init_forces: ! |2
|
||||
1 2.0409891887601410e+00 -1.8543276766039128e+01 -3.5869858368636784e+01
|
||||
2 -1.8468129835801221e+01 -1.7027856421838862e+01 2.0713360489903284e+01
|
||||
3 1.0001881406750512e+01 5.9235891391581845e+01 2.4372336084088403e+01
|
||||
4 -4.5761624275299884e+00 -9.8945350885057237e-01 -3.3785799799517919e+00
|
||||
5 -3.6934400978815565e+00 -4.0696597085993824e+00 3.8826789611765924e+00
|
||||
6 7.6754813581654659e+01 -9.5808743568025008e+01 -9.3227047744836440e+01
|
||||
7 -2.1177650577773125e+01 2.8793163867818368e+01 1.2529350475732382e+02
|
||||
8 -2.1450096906263081e+01 1.0356391487008732e+01 -2.8955418913514073e+01
|
||||
9 -8.2497921762950064e+00 -1.3077028158654645e+01 -3.6173489972491325e+01
|
||||
10 -5.3511691030159355e+01 6.0900975401823587e+01 1.8391820698964121e+01
|
||||
11 -1.3170241765068751e+00 -3.2364688471564778e+00 -4.4029421800959856e+00
|
||||
12 2.5797191259942942e+01 -7.5496408222462352e-01 -2.6346170181534139e+00
|
||||
13 3.3781783640778875e+00 -7.7635863919210357e-01 -6.1835202435311720e-01
|
||||
14 -2.5357429751907436e-02 9.3547306506041328e-01 -4.9468892490621892e+00
|
||||
15 4.2707741612200945e+00 4.7941151727292111e+00 -1.2015238312568339e+00
|
||||
16 -3.6573745369001358e+01 1.8565540172135101e+01 1.1446966581907569e+02
|
||||
17 4.3913383313135455e+01 -3.3849656059945403e+01 -9.5337593796166914e+01
|
||||
18 2.6570103088653938e+00 6.2826342874977836e+00 -1.0356880920834588e+00
|
||||
19 -2.6993402231458812e+00 -3.5969203390445723e+00 -6.8072401315458542e-01
|
||||
20 2.3243806398348510e+00 1.6918060433951427e+00 1.0886287880838207e-01
|
||||
21 8.8572291262962786e+00 1.1602893764611768e+01 -3.0057629738908702e+01
|
||||
22 1.2429503818390431e+01 2.1605538409495715e+00 2.1808497451102578e+01
|
||||
23 -2.1432718024616804e+01 -1.3678273926219282e+01 8.4081118535203938e+00
|
||||
24 -3.9016919979164766e+00 2.9074424960765882e+01 -1.3996422102746218e+01
|
||||
25 1.7462839220414320e+01 -4.6818055105547502e+00 1.5548837113535589e+01
|
||||
26 -1.2984514969825625e+01 -2.4211627227692777e+01 -4.8885079054435532e-01
|
||||
27 -7.1989694398744213e+00 3.0862600181437756e+01 -1.2113492591495778e+01
|
||||
28 2.1728883036290242e+01 -1.1241488592261051e+01 1.5185682250007966e+01
|
||||
29 -1.4356732743290538e+01 -1.9712882280516450e+01 -3.0642379500547996e+00
|
||||
run_vdwl: 37.73510283157698
|
||||
run_coul: 262.6349965674175
|
||||
1 2.0409894461874840e+00 -1.8543276873974477e+01 -3.5869858088032451e+01
|
||||
2 -1.8468129732689679e+01 -1.7027856470242874e+01 2.0713360443423678e+01
|
||||
3 1.0001881423959162e+01 5.9235891394273430e+01 2.4372336092096798e+01
|
||||
4 -4.5761623921938126e+00 -9.8945350021803213e-01 -3.3785799890336063e+00
|
||||
5 -3.6934400365623929e+00 -4.0696596972475456e+00 3.8826789181589203e+00
|
||||
6 7.6754813498066440e+01 -9.5808743912871577e+01 -9.3227047703386376e+01
|
||||
7 -2.1177650321247267e+01 2.8793164196778584e+01 1.2529350438222390e+02
|
||||
8 -2.1450096716174194e+01 1.0356390967139951e+01 -2.8955418349675831e+01
|
||||
9 -8.2497922280318807e+00 -1.3077028250695991e+01 -3.6173489980058967e+01
|
||||
10 -5.3511691008701668e+01 6.0900975375173552e+01 1.8391820645680379e+01
|
||||
11 -1.3170241747432871e+00 -3.2364689101324653e+00 -4.4029421286204622e+00
|
||||
12 2.5797191387471617e+01 -7.5496415516229631e-01 -2.6346170361165933e+00
|
||||
13 3.3781784325046895e+00 -7.7635866503807016e-01 -6.1835204403726685e-01
|
||||
14 -2.5357592733533562e-02 9.3547311997496141e-01 -4.9468892066035295e+00
|
||||
15 4.2707741320982446e+00 4.7941152121271235e+00 -1.2015238810485982e+00
|
||||
16 -3.6573745736135116e+01 1.8565540590647508e+01 1.1446966580295242e+02
|
||||
17 4.3913383381580552e+01 -3.3849655463524229e+01 -9.5337594244172834e+01
|
||||
18 2.6570100903004250e+00 6.2826344938913534e+00 -1.0356880190365769e+00
|
||||
19 -2.6993403606324864e+00 -3.5969206381341445e+00 -6.8072395416377773e-01
|
||||
20 2.3243808340423473e+00 1.6918061223488310e+00 1.0886275929529626e-01
|
||||
21 8.8572291363960289e+00 1.1602893793927171e+01 -3.0057629747510372e+01
|
||||
22 1.2429503993919264e+01 2.1605538734600138e+00 2.1808497531759802e+01
|
||||
23 -2.1432718164358832e+01 -1.3678273980186752e+01 8.4081117755334507e+00
|
||||
24 -3.9016921237652498e+00 2.9074424895174218e+01 -1.3996422281261363e+01
|
||||
25 1.7462839257739450e+01 -4.6818054374693698e+00 1.5548837288620547e+01
|
||||
26 -1.2984514973294136e+01 -2.4211627222781054e+01 -4.8885080337447917e-01
|
||||
27 -7.1989696172613442e+00 3.0862600109214462e+01 -1.2113492558905214e+01
|
||||
28 2.1728883001736016e+01 -1.1241488615253878e+01 1.5185682236279266e+01
|
||||
29 -1.4356732837476869e+01 -1.9712882351198402e+01 -3.0642378609861827e+00
|
||||
run_vdwl: 37.73510283159787
|
||||
run_coul: 262.63499592506184
|
||||
run_stress: ! |-
|
||||
-9.3272087816450096e+01 -1.3382216892660497e+02 -3.2672292496064199e+02 2.9759550012391575e+01 -4.9209020012813669e+00 -8.2642482482441096e+01
|
||||
-9.3272088961650638e+01 -1.3382216860306752e+02 -3.2672292690055053e+02 2.9759550969390521e+01 -4.9209025650527884e+00 -8.2642483511480620e+01
|
||||
run_forces: ! |2
|
||||
1 2.0020633315697571e+00 -1.8597540312576371e+01 -3.5898847150887825e+01
|
||||
2 -1.8527112685977595e+01 -1.7111767435468980e+01 2.0691356245503808e+01
|
||||
3 1.0099461000123771e+01 5.9365749899001820e+01 2.4423492074447349e+01
|
||||
4 -4.5756545930134305e+00 -9.8171217238369679e-01 -3.3833945796207656e+00
|
||||
5 -3.6935769629718820e+00 -4.0701894718259650e+00 3.8892346120926988e+00
|
||||
6 7.6571693742405060e+01 -9.5745009619986718e+01 -9.3149402824851791e+01
|
||||
7 -2.1146520723115522e+01 2.8805359357005347e+01 1.2508940510400312e+02
|
||||
8 -2.1038406658511651e+01 9.9856753020536395e+00 -2.8916677199745425e+01
|
||||
9 -8.2725040661224440e+00 -1.3032515389877304e+01 -3.6169607187530971e+01
|
||||
10 -5.3760826866916233e+01 6.1170224662661617e+01 1.8495907188455345e+01
|
||||
11 -1.3253793686585611e+00 -3.2541579724226799e+00 -4.4355037885599886e+00
|
||||
12 2.5785718921609639e+01 -7.4878876652861359e-01 -2.6134482478760357e+00
|
||||
13 3.3829110641517599e+00 -7.7854300168776425e-01 -6.1471395974905052e-01
|
||||
14 -4.1270221660368221e-02 9.3253524130353482e-01 -4.9663546372704301e+00
|
||||
15 4.2930244204525003e+00 4.8016875903370053e+00 -1.2067983339497499e+00
|
||||
16 -3.6783955303667234e+01 1.8760441796324653e+01 1.1514035663250905e+02
|
||||
17 4.4141164796979076e+01 -3.4054759175778408e+01 -9.5996385613193283e+01
|
||||
18 2.6593320216432965e+00 6.2866046080770897e+00 -1.0406402388907743e+00
|
||||
19 -2.6868932719674365e+00 -3.5919446222505456e+00 -6.7199643833073341e-01
|
||||
20 2.3122579672731871e+00 1.6848245740968735e+00 1.0223265461108680e-01
|
||||
21 9.0047857933168434e+00 1.1657532538116142e+01 -3.0300251561127794e+01
|
||||
22 1.2602721079420199e+01 2.2333285795234898e+00 2.1993413545558095e+01
|
||||
23 -2.1752700027690018e+01 -1.3807397168507773e+01 8.4647725463156984e+00
|
||||
24 -4.1597043845955195e+00 2.9600069115788433e+01 -1.4377967328816560e+01
|
||||
25 1.8008122136440438e+01 -4.7255613901672264e+00 1.6011743726111732e+01
|
||||
26 -1.3270411937489305e+01 -2.4691999045812377e+01 -5.6773953378636655e-01
|
||||
27 -7.3472299042491755e+00 3.1133794605717583e+01 -1.2191686159483819e+01
|
||||
28 2.2002914561082278e+01 -1.1345148097691201e+01 1.5336215539418586e+01
|
||||
29 -1.4484023859861420e+01 -1.9880794227041598e+01 -3.1367150853552728e+00
|
||||
1 2.0020635009528820e+00 -1.8597539877541806e+01 -3.5898847047586194e+01
|
||||
2 -1.8527112640037849e+01 -1.7111767434616468e+01 2.0691356431298619e+01
|
||||
3 1.0099461005814520e+01 5.9365749887249549e+01 2.4423492084502296e+01
|
||||
4 -4.5756546236127136e+00 -9.8171216629570524e-01 -3.3833945944440571e+00
|
||||
5 -3.6935768076694049e+00 -4.0701895862464648e+00 3.8892346198939403e+00
|
||||
6 7.6571694015308367e+01 -9.5745009726358830e+01 -9.3149402798688328e+01
|
||||
7 -2.1146520626852634e+01 2.8805359698791346e+01 1.2508940490031966e+02
|
||||
8 -2.1038406148560746e+01 9.9856747362355165e+00 -2.8916676722599821e+01
|
||||
9 -8.2725042187366427e+00 -1.3032515389475757e+01 -3.6169607288849896e+01
|
||||
10 -5.3760826764304070e+01 6.1170224569577158e+01 1.8495907203027631e+01
|
||||
11 -1.3253793255577826e+00 -3.2541580748877221e+00 -4.4355037169370073e+00
|
||||
12 2.5785718758716065e+01 -7.4878892066773894e-01 -2.6134481188665641e+00
|
||||
13 3.3829111256359541e+00 -7.7854293732063640e-01 -6.1471404569643928e-01
|
||||
14 -4.1270273849527368e-02 9.3253532453359544e-01 -4.9663546969646983e+00
|
||||
15 4.2930243658070646e+00 4.8016876503664800e+00 -1.2067983933729742e+00
|
||||
16 -3.6783955357045244e+01 1.8760442052142825e+01 1.1514035628300380e+02
|
||||
17 4.4141164858720337e+01 -3.4054759062814327e+01 -9.5996385862961503e+01
|
||||
18 2.6593318521434908e+00 6.2866044444059526e+00 -1.0406401488759309e+00
|
||||
19 -2.6868934034446927e+00 -3.5919445750441081e+00 -6.7199649392251759e-01
|
||||
20 2.3122580433613300e+00 1.6848245832675792e+00 1.0223264009366965e-01
|
||||
21 9.0047856734334051e+00 1.1657532672771964e+01 -3.0300251333762738e+01
|
||||
22 1.2602721199657424e+01 2.2333286238324650e+00 2.1993413560295689e+01
|
||||
23 -2.1752700220727380e+01 -1.3807397187508748e+01 8.4647725782779464e+00
|
||||
24 -4.1597044967554071e+00 2.9600069057574963e+01 -1.4377967518841560e+01
|
||||
25 1.8008121911872635e+01 -4.7255614387728144e+00 1.6011743511444251e+01
|
||||
26 -1.3270411845535575e+01 -2.4691998987186718e+01 -5.6773950102355397e-01
|
||||
27 -7.3472299189860877e+00 3.1133794568272457e+01 -1.2191686140270738e+01
|
||||
28 2.2002914505122007e+01 -1.1345148118369663e+01 1.5336215493369274e+01
|
||||
29 -1.4484024144869702e+01 -1.9880794385914331e+01 -3.1367148818623081e+00
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 3 Nov 2022
|
||||
date_generated: Wed Nov 23 12:21:08 2022
|
||||
lammps_version: 12 Jun 2025
|
||||
date_generated: Fri Jun 27 21:28:53 2025
|
||||
epsilon: 5e-12
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
@ -40,71 +40,71 @@ extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 184.287044185624
|
||||
init_coul: 225.8218513478281
|
||||
init_coul: 225.82185054968838
|
||||
init_stress: ! |2-
|
||||
5.1535627685426095e+02 5.0058721803305957e+02 1.1159628411352805e+03 -1.8397448242108504e+02 -2.0224841677449517e+00 1.7544840137728934e+02
|
||||
5.1535627649623211e+02 5.0058721638843332e+02 1.1159628410637461e+03 -1.8397448049624509e+02 -2.0224854499369704e+00 1.7544840203299142e+02
|
||||
init_forces: ! |2
|
||||
1 -3.0654576533494127e+00 6.6615850047892891e+01 8.2943972120581122e+01
|
||||
2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01
|
||||
3 -3.5280084805342639e+01 -9.6589672461277360e+01 -3.5074511071513633e+01
|
||||
4 -6.6290079171346505e-01 1.7069544377339210e-01 -6.5698955820925031e-01
|
||||
5 -7.3666014335594110e-01 3.1866598696678072e-01 8.0597176706748597e-01
|
||||
6 -2.0569141450616158e+02 2.3627567585415389e+02 2.8443812919367736e+02
|
||||
7 1.4533356899344010e+01 -8.2901362616912380e+01 -4.2411675492205251e+02
|
||||
8 3.4572733596567609e+01 -2.2709011431274096e+01 1.0190201593114163e+02
|
||||
9 2.1302136717273982e+01 1.5382115964517647e+01 8.8486497965632879e+01
|
||||
10 1.3163065513040453e+02 -1.5255187203307418e+02 -4.7566873159823480e+01
|
||||
11 -1.0673115707973471e+00 6.0655351752474307e-01 -1.2545987554013558e+00
|
||||
12 7.7810446236250250e+00 3.1161068656344568e+00 -1.4702446426831981e+00
|
||||
13 5.3014565234400202e-01 -2.5075128500262667e-01 -1.8692002168697544e-01
|
||||
14 -1.3123790631110113e+00 4.0626403937555039e-01 -7.3662725812128527e-01
|
||||
15 3.2883559728278206e-01 4.2874259749687393e-01 -7.8340316469885873e-01
|
||||
16 1.1459556939733203e+02 -8.2820736120124138e+01 -2.9444590301488040e+02
|
||||
17 -1.1537978278388316e+02 8.4825361961770113e+01 2.9365401989722858e+02
|
||||
18 3.5910722977056608e-01 4.7762805084795099e+00 -7.8633666628226058e+00
|
||||
19 1.9899942949153395e+00 -7.2139693846497099e-01 5.5216057638120368e+00
|
||||
20 -2.9130806625761498e+00 -3.9872064081602954e+00 4.1253385233400701e+00
|
||||
21 -1.5875799608292471e+01 -1.5889897219758861e+01 4.7172239506798533e+01
|
||||
22 -2.5015660385936840e+01 -7.0704105161901358e+00 -3.6174325746867005e+01
|
||||
23 4.0477625196492198e+01 2.3373135655738203e+01 -1.0495869916757163e+01
|
||||
24 7.4996665312988062e+00 -4.3426856369883282e+01 2.2815324088130364e+01
|
||||
25 -3.3807149952465473e+01 2.9988014337987989e+00 -2.7577373212676150e+01
|
||||
26 2.5746891183225689e+01 4.0174455514363835e+01 4.1505232593253609e+00
|
||||
27 1.0861909929791622e+01 -4.6328888904975756e+01 1.8883074600093536e+01
|
||||
28 -4.0470177594126930e+01 1.5020794116966732e+01 -2.6766825117758025e+01
|
||||
29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919114e+00
|
||||
run_vdwl: 182.40281753260578
|
||||
run_coul: 225.80526621917056
|
||||
1 -3.0654573959220768e+00 6.6615849939957570e+01 8.2943972401185434e+01
|
||||
2 3.9068865616789154e+01 2.9455617051524190e+01 -4.7591020204048611e+01
|
||||
3 -3.5280084788133991e+01 -9.6589672458585795e+01 -3.5074511063505234e+01
|
||||
4 -6.6290075637729018e-01 1.7069545240593237e-01 -6.5698956729106539e-01
|
||||
5 -7.3666008203677769e-01 3.1866599831861731e-01 8.0597172404981454e-01
|
||||
6 -2.0569141458974974e+02 2.3627567550930738e+02 2.8443812923512741e+02
|
||||
7 1.4533357155869867e+01 -8.2901362287952153e+01 -4.2411675529715239e+02
|
||||
8 3.4572733786656514e+01 -2.2709011951142873e+01 1.0190201649497989e+02
|
||||
9 2.1302136665537116e+01 1.5382115872476302e+01 8.8486497958065257e+01
|
||||
10 1.3163065515186227e+02 -1.5255187205972413e+02 -4.7566873213107201e+01
|
||||
11 -1.0673115690337589e+00 6.0655345454875609e-01 -1.2545987039258326e+00
|
||||
12 7.7810447511536882e+00 3.1161067926967831e+00 -1.4702446606463766e+00
|
||||
13 5.3014572077080446e-01 -2.5075131084859331e-01 -1.8692004137112489e-01
|
||||
14 -1.3123792260926381e+00 4.0626409429009874e-01 -7.3662721566262590e-01
|
||||
15 3.2883556816093290e-01 4.2874263689478764e-01 -7.8340321449062356e-01
|
||||
16 1.1459556903019826e+02 -8.2820735701611738e+01 -2.9444590303100358e+02
|
||||
17 -1.1537978271543805e+02 8.4825362558191273e+01 2.9365401944922269e+02
|
||||
18 3.5910701120559663e-01 4.7762807148730797e+00 -7.8633665897757279e+00
|
||||
19 1.9899941574287352e+00 -7.2139723755454288e-01 5.5216058228028473e+00
|
||||
20 -2.9130804683686531e+00 -3.9872063292066060e+00 4.1253384038269836e+00
|
||||
21 -1.5875799598192714e+01 -1.5889897190443456e+01 4.7172239498196859e+01
|
||||
22 -2.5015660210408015e+01 -7.0704104836796926e+00 -3.6174325666209789e+01
|
||||
23 4.0477625056750163e+01 2.3373135601770741e+01 -1.0495869994744103e+01
|
||||
24 7.4996664054500330e+00 -4.3426856435474946e+01 2.2815323909615209e+01
|
||||
25 -3.3807149915140343e+01 2.9988015068841793e+00 -2.7577373037591190e+01
|
||||
26 2.5746891179757174e+01 4.0174455519275561e+01 4.1505232464952364e+00
|
||||
27 1.0861909752404692e+01 -4.6328888977199043e+01 1.8883074632684092e+01
|
||||
28 -4.0470177628681157e+01 1.5020794093973906e+01 -2.6766825131486726e+01
|
||||
29 2.9999321933580305e+01 3.1302945626034479e+01 7.8628938557605297e+00
|
||||
run_vdwl: 182.40281753258478
|
||||
run_coul: 225.80526579573242
|
||||
run_stress: ! |2-
|
||||
5.1384697454379841e+02 4.9870475719746798e+02 1.0966345223981718e+03 -1.8197306335846980e+02 -7.7147374345845032e-01 1.7333775678806884e+02
|
||||
5.1384697525396780e+02 4.9870475941553985e+02 1.0966345207026047e+03 -1.8197306244033720e+02 -7.7147438606639329e-01 1.7333775543772072e+02
|
||||
run_forces: ! |2
|
||||
1 -2.7683239898506331e+00 6.6449081957468636e+01 8.2247797930661747e+01
|
||||
2 3.8702193811582511e+01 2.9212211412571293e+01 -4.7019604791653393e+01
|
||||
3 -3.5243491024333295e+01 -9.6154919393054271e+01 -3.4936485191359907e+01
|
||||
4 -6.5977687168190458e-01 1.7011085284653316e-01 -6.5635985375283568e-01
|
||||
5 -7.3566505234995705e-01 3.2004653083828444e-01 8.0428307567331736e-01
|
||||
6 -2.0326269615165228e+02 2.3271299914190627e+02 2.7442710822226110e+02
|
||||
7 1.4300021996095619e+01 -8.0959802495291143e+01 -4.1226588541635073e+02
|
||||
8 3.2858865255384757e+01 -2.1199693557841638e+01 1.0091081733750200e+02
|
||||
9 2.1122714603970017e+01 1.5084943250468159e+01 8.7605509333063679e+01
|
||||
10 1.3136999050087155e+02 -1.5218480076049869e+02 -4.7552579958511345e+01
|
||||
11 -1.0661815608470382e+00 6.1244026210440039e-01 -1.2462619124717631e+00
|
||||
12 7.7761092701979475e+00 3.1128571473156490e+00 -1.4745340012267927e+00
|
||||
13 5.2674586999352180e-01 -2.4917758618970665e-01 -1.8723934833596209e-01
|
||||
14 -1.3120523262243908e+00 4.0614108204631622e-01 -7.2914636724809301e-01
|
||||
15 3.2867610975969386e-01 4.2750391001876636e-01 -7.8475586778582129e-01
|
||||
16 1.1296204694413225e+02 -8.1834716771070589e+01 -2.9024712485782527e+02
|
||||
17 -1.1375160235744099e+02 8.3851462515852432e+01 2.8944627515943881e+02
|
||||
18 3.0738344999939127e-01 4.7275451584991384e+00 -7.8225421226024254e+00
|
||||
19 2.0274544872772347e+00 -6.9334025264774690e-01 5.5367196067971562e+00
|
||||
20 -2.8992075326987843e+00 -3.9662506277824492e+00 4.0716458277284353e+00
|
||||
21 -1.6026766454385204e+01 -1.5883975994889351e+01 4.7256104878610991e+01
|
||||
22 -2.5118529354380893e+01 -7.1302246459886085e+00 -3.6226156710215299e+01
|
||||
23 4.0731193763533284e+01 2.3426594998848003e+01 -1.0527511310640200e+01
|
||||
24 7.9759015601568057e+00 -4.4140032390724294e+01 2.3421941942726932e+01
|
||||
25 -3.4663429593560622e+01 3.0656489475121842e+00 -2.8305771699451558e+01
|
||||
26 2.6127823323623851e+01 4.0822835743217404e+01 4.2748889953099694e+00
|
||||
27 1.1011058517091254e+01 -4.6436458745736758e+01 1.8878846450788387e+01
|
||||
28 -4.0634774705109990e+01 1.5071357074236101e+01 -2.6829755184229253e+01
|
||||
29 3.0014317510846237e+01 3.1359613235965710e+01 7.9297758330981845e+00
|
||||
1 -2.7683236713095862e+00 6.6449082130757375e+01 8.2247797988650831e+01
|
||||
2 3.8702194034953095e+01 2.9212211451956559e+01 -4.7019604662248625e+01
|
||||
3 -3.5243491023863548e+01 -9.6154919401598704e+01 -3.4936485207034401e+01
|
||||
4 -6.5977690207643658e-01 1.7011091408426457e-01 -6.5635984944690773e-01
|
||||
5 -7.3566491232910414e-01 3.2004644521549508e-01 8.0428299563392214e-01
|
||||
6 -2.0326269634389479e+02 2.3271299882735283e+02 2.7442710843365819e+02
|
||||
7 1.4300021793842106e+01 -8.0959802462253194e+01 -4.1226588580982076e+02
|
||||
8 3.2858865333126040e+01 -2.1199693523698997e+01 1.0091081725712063e+02
|
||||
9 2.1122714707613188e+01 1.5084943053001789e+01 8.7605509576811343e+01
|
||||
10 1.3136999049683683e+02 -1.5218480077204950e+02 -4.7552579968629715e+01
|
||||
11 -1.0661815677522719e+00 6.1244025868601437e-01 -1.2462618449595082e+00
|
||||
12 7.7761089910842722e+00 3.1128570680995979e+00 -1.4745337684485258e+00
|
||||
13 5.2674585360491566e-01 -2.4917757939161389e-01 -1.8723935907366446e-01
|
||||
14 -1.3120523306003755e+00 4.0614113728720369e-01 -7.2914637874437782e-01
|
||||
15 3.2867626607177775e-01 4.2750398195621336e-01 -7.8475594127220627e-01
|
||||
16 1.1296204729916819e+02 -8.1834717121593030e+01 -2.9024712467097527e+02
|
||||
17 -1.1375160230962553e+02 8.3851462987012411e+01 2.8944627492471989e+02
|
||||
18 3.0738327635154622e-01 4.7275453769186200e+00 -7.8225418373634490e+00
|
||||
19 2.0274543737366080e+00 -6.9334034066847450e-01 5.5367198479879294e+00
|
||||
20 -2.8992073293546894e+00 -3.9662504221559245e+00 4.0716455393158126e+00
|
||||
21 -1.6026766429563363e+01 -1.5883975955341302e+01 4.7256104880587273e+01
|
||||
22 -2.5118529209595206e+01 -7.1302246104400897e+00 -3.6226156734976016e+01
|
||||
23 4.0731193638954565e+01 2.3426594929303945e+01 -1.0527511362488465e+01
|
||||
24 7.9759014384734268e+00 -4.4140032485471323e+01 2.3421941707282624e+01
|
||||
25 -3.4663429683395023e+01 3.0656490639799006e+00 -2.8305771947367102e+01
|
||||
26 2.6127823259906688e+01 4.0822835700809627e+01 4.2748889472895737e+00
|
||||
27 1.1011058323764580e+01 -4.6436458867996748e+01 1.8878846501724066e+01
|
||||
28 -4.0634774695536265e+01 1.5071357086466270e+01 -2.6829755168532294e+01
|
||||
29 3.0014317321408399e+01 3.1359613129770690e+01 7.9297759105992682e+00
|
||||
...
|
||||
|
||||
Reference in New Issue
Block a user