124 lines
7.7 KiB
YAML
124 lines
7.7 KiB
YAML
---
|
|
lammps_version: 23 Jun 2022
|
|
date_generated: Wed Sep 21 13:52:53 2022
|
|
epsilon: 1e-12
|
|
skip_tests: gpu kokkos_omp omp
|
|
prerequisites: ! |
|
|
atom full
|
|
pair coul/long
|
|
kspace ewald/electrode
|
|
fix electrode/conp
|
|
pre_commands: ! |
|
|
boundary p p f
|
|
post_commands: ! |
|
|
pair_modify compute no
|
|
kspace_style ewald/electrode 1.0e-10
|
|
kspace_modify gewald 0.23118
|
|
kspace_modify slab ew2d
|
|
fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
|
|
input_file: in.conp
|
|
pair_style: coul/long 15.0
|
|
pair_coeff: ! |
|
|
* *
|
|
extract: ! ""
|
|
natoms: 44
|
|
init_vdwl: 0
|
|
init_coul: 2.215589572896434
|
|
init_stress: ! |2-
|
|
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
init_forces: ! |2
|
|
1 2.0780648532795694e-04 1.9949672015209204e-03 3.1005914149473996e+00
|
|
2 -1.6777235182686288e-02 2.1481432256290419e-03 3.0881659196467988e+00
|
|
3 6.0082164895554737e-04 5.1573260226633801e-03 3.1029192412328555e+00
|
|
4 -1.6728974802490675e-02 6.1174723156886242e-03 3.0909324782862346e+00
|
|
5 4.2029366155132378e-02 -2.3455526736195693e-03 -1.5659617577954634e+00
|
|
6 5.5635790919204904e-02 -2.4542947062522369e-03 -1.5693827709331334e+00
|
|
7 4.2014920784252008e-02 -7.5287470219125008e-04 -1.5671265392163820e+00
|
|
8 5.5808767852333470e-02 -9.9105389808573120e-04 -1.5707104957299389e+00
|
|
9 -5.0959878750421551e-02 -2.3630298689785601e-03 -1.5769250181497101e+00
|
|
10 -3.3526564930579039e-02 -2.3802275431282884e-03 -1.5617801011657175e+00
|
|
11 -5.1236396351794389e-02 -4.9531100598979201e-04 -1.5779995894034005e+00
|
|
12 -3.3740693032952060e-02 -1.0210406243572182e-03 -1.5630986537874150e+00
|
|
13 -1.1437102611353016e-03 -4.6454866413029015e-05 5.4282837980149448e-03
|
|
14 2.3914999373115431e-03 -1.6478680244651469e-04 2.9802178734319239e-02
|
|
15 3.9287193302652786e-05 -2.5715673267285659e-05 2.8944525105129479e-03
|
|
16 2.0458480716482328e-03 -1.2119161321908735e-04 3.3689550843809452e-02
|
|
17 -2.7146073277767471e-03 -8.2376243258224663e-04 2.6564130941474612e-02
|
|
18 1.3669692885198135e-03 -4.2357196145489820e-04 3.2396141113926739e-02
|
|
19 3.0143371860819995e-04 -8.6218593339583785e-04 2.6284521141350669e-02
|
|
20 1.1542435168435056e-03 -2.7252318260838826e-04 3.4237916528138110e-02
|
|
21 -1.2350056952573553e-03 4.8655691135364269e-04 5.9284283442393631e-03
|
|
22 2.3656743884722890e-03 9.6575340844312705e-04 2.9811074931784823e-02
|
|
23 4.6754986244969657e-05 3.0149464050350903e-04 3.4630785686112129e-03
|
|
24 2.0301227080749633e-03 6.3879578068684812e-04 3.3653437189053413e-02
|
|
25 -2.3656211013513076e-03 -8.0454594828768334e-04 2.8476980555362911e-02
|
|
26 1.1566723797447039e-03 -3.9614599888570504e-04 3.2873323713155905e-02
|
|
27 2.8784994028036400e-04 -8.3661697184444898e-04 2.8317655886021253e-02
|
|
28 9.3882364605486020e-04 -2.3327601777843495e-04 3.4334676606415648e-02
|
|
29 -4.7969977052124917e-04 -1.2933334305373028e-04 -1.2336987392568071e-02
|
|
30 6.4733118786851766e-05 -1.3190918849005797e-04 -1.2737933567178844e-02
|
|
31 2.4269094157913586e-04 -1.3093943526788584e-04 -1.2136133260085013e-02
|
|
32 1.7452552740941527e-04 -1.1792779046242341e-04 -1.4181538324619835e-02
|
|
33 -3.8366266481516803e-04 -7.1061854758754556e-05 -1.3699106365426135e-02
|
|
34 2.8849004082563746e-05 -5.7838605310673531e-05 -1.3764181266896890e-02
|
|
35 2.2648059665862587e-04 -7.2851385190891320e-05 -1.3537361892926607e-02
|
|
36 1.2929221129083645e-04 -4.2862960950045859e-05 -1.4926105930886896e-02
|
|
37 -4.7698025941707008e-04 2.9971529466656788e-04 -1.2393604822896313e-02
|
|
38 6.4231095731188766e-05 2.7548977518460050e-04 -1.2789498345723021e-02
|
|
39 2.4169204779864826e-04 3.0552093685810269e-04 -1.2193908285665961e-02
|
|
40 1.7324998349441456e-04 2.2898000918153004e-04 -1.4225267020837207e-02
|
|
41 -3.4345772150395188e-04 -9.8012060153887415e-05 -1.4482722052972283e-02
|
|
42 2.0345466940577010e-05 -8.5250083485342566e-05 -1.4497101004472062e-02
|
|
43 2.0917627239292995e-04 -1.0051271468149899e-04 -1.4335313646556430e-02
|
|
44 1.1456796622437295e-04 -6.7553675788598551e-05 -1.5543196158604005e-02
|
|
run_vdwl: 0
|
|
run_coul: 6.662694629990089
|
|
run_stress: ! |2-
|
|
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
run_forces: ! |2
|
|
1 2.4590612609445102e-04 1.9614041218568861e-03 3.0874291949281147e+00
|
|
2 -1.6646393233505193e-02 2.1136941574790400e-03 3.0751132981100078e+00
|
|
3 6.3535217476586373e-04 5.1012487117746350e-03 3.0897301317927290e+00
|
|
4 -1.6598677148313409e-02 6.0535154567108685e-03 3.0778495346381409e+00
|
|
5 4.2257888534896988e-02 -2.3028533365965051e-03 -1.5593100596807521e+00
|
|
6 5.5690508027606708e-02 -2.4104721624763235e-03 -1.5626897542440843e+00
|
|
7 4.2243973130370149e-02 -7.6153220413259775e-04 -1.5604618260035832e+00
|
|
8 5.5862703939049158e-02 -9.9825803703216718e-04 -1.5640031014325448e+00
|
|
9 -5.1059409954744304e-02 -2.3195553026588347e-03 -1.5701677851024036e+00
|
|
10 -3.3824298857146967e-02 -2.3375522139358631e-03 -1.5551647619109401e+00
|
|
11 -5.1334079184640377e-02 -5.0583705005136689e-04 -1.5712298444761112e+00
|
|
12 -3.4037363466305925e-02 -1.0275978089057873e-03 -1.5564691026885336e+00
|
|
13 -1.1767076011504501e-03 -4.7681963272732406e-05 5.6177800544716262e-03
|
|
14 2.3826294437743331e-03 -1.6349140124449633e-04 2.9836275824428962e-02
|
|
15 4.1635367214843796e-05 -2.7287283914685102e-05 3.0967012748694773e-03
|
|
16 2.0334138778396313e-03 -1.1986039772787527e-04 3.3679727731055195e-02
|
|
17 -2.7026084826568797e-03 -8.1815079485725360e-04 2.6574868248546435e-02
|
|
18 1.3603406762441243e-03 -4.1902595052936860e-04 3.2373613783594497e-02
|
|
19 2.9940467686436986e-04 -8.5646794759970863e-04 2.6296909514905095e-02
|
|
20 1.1469475577225402e-03 -2.6907093945665336e-04 3.4197589258157073e-02
|
|
21 -1.2662578686531134e-03 4.9770031968890231e-04 6.1141650873547037e-03
|
|
22 2.3568409810395020e-03 9.5671841592085381e-04 2.9844352492872490e-02
|
|
23 4.8965507374742117e-05 3.1616579858329929e-04 3.6613180489820005e-03
|
|
24 2.0177821554069170e-03 6.3083810187911310e-04 3.3643353017422439e-02
|
|
25 -2.3537455003017457e-03 -7.9846295760147956e-04 2.8468250829639500e-02
|
|
26 1.1507655048236000e-03 -3.9159985067612060e-04 3.2839870487003708e-02
|
|
27 2.8582562554448814e-04 -8.3038492818152999e-04 2.8309777443009273e-02
|
|
28 9.3274285761092680e-04 -2.2997823984283208e-04 3.4287630335266286e-02
|
|
29 -4.7502414048888327e-04 -1.2847214455389489e-04 -1.2453998829891042e-02
|
|
30 6.3675154563755000e-05 -1.3104204562344653e-04 -1.2848240218511071e-02
|
|
31 2.4068203429808906e-04 -1.3007692195448562e-04 -1.2254443488117142e-02
|
|
32 1.7286880375665112e-04 -1.1713944254614034e-04 -1.4279748536149278e-02
|
|
33 -3.7975304094097439e-04 -7.0481503989778179e-05 -1.3805675914786045e-02
|
|
34 2.8172580422574018e-05 -5.7414812953860394e-05 -1.3867744309035916e-02
|
|
35 2.2448042926710853e-04 -7.2258368796568220e-05 -1.3645037267085249e-02
|
|
36 1.2804302797390986e-04 -4.2547023166907131e-05 -1.5019384166440140e-02
|
|
37 -4.7231656130619122e-04 2.9759414220405656e-04 -1.2510308090752414e-02
|
|
38 6.3181133759042352e-05 2.7366531591578288e-04 -1.2899551129187765e-02
|
|
39 2.3968383978790597e-04 3.0338116638639894e-04 -1.2311919409216509e-02
|
|
40 1.7159804905743131e-04 2.2744508340904917e-04 -1.4323246783684936e-02
|
|
41 -3.3986046011853923e-04 -9.7274166717457145e-05 -1.4583591616566860e-02
|
|
42 1.9775995840422978e-05 -8.4675117269364898e-05 -1.4595729099929700e-02
|
|
43 2.0725822207231137e-04 -9.9764702521265135e-05 -1.4437236974797743e-02
|
|
44 1.1345006523014360e-04 -6.7103771021504086e-05 -1.5632251527466189e-02
|
|
...
|