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ELECTRODE package

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This commit is contained in:
Ludwig Ahrens
2022-02-09 12:11:22 +01:00
parent d51017ff50
commit efa5db4c58
134 changed files with 85002 additions and 7 deletions
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84
unittest/force-styles/tests/data.conp Normal file
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# written with /home/ludwig/runs/lammps/prep_unittests/./traj_to_data.py
44 atoms
4 atom types
8 bonds
2 bond types
4 angles
1 angle types
0.000 25.456 xlo xhi
0.000 25.456 ylo yhi
0.000 29.000 zlo zhi
Masses
1 196.966553 # Au1
2 196.966553 # Au2
3 1.008 # H1 H2
4 15.9994 # O
Atoms
1 1 4 -0.848 1.000 0.000 9.000 # O
2 2 4 -0.848 12.728 0.000 9.000 # O
3 3 4 -0.848 1.000 12.228 9.000 # O
4 4 4 -0.848 12.728 12.228 9.000 # O
5 1 3 0.424 0.184 0.000 9.577 # H1
6 2 3 0.424 11.911 0.000 9.577 # H1
7 3 3 0.424 0.184 12.228 9.577 # H1
8 4 3 0.424 11.911 12.228 9.577 # H1
9 1 3 0.424 1.816 0.000 9.577 # H2
10 2 3 0.424 13.544 0.000 9.577 # H2
11 3 3 0.424 1.816 12.228 9.577 # H2
12 4 3 0.424 13.544 12.228 9.577 # H2
13 5 1 0.000 0.000 0.000 5.000 # Au1
14 5 1 0.000 6.364 0.000 5.000 # Au1
15 5 1 0.000 12.728 0.000 5.000 # Au1
16 5 1 0.000 19.092 0.000 5.000 # Au1
17 5 1 0.000 0.000 6.364 5.000 # Au1
18 5 1 0.000 6.364 6.364 5.000 # Au1
19 5 1 0.000 12.728 6.364 5.000 # Au1
20 5 1 0.000 19.092 6.364 5.000 # Au1
21 5 1 0.000 0.000 12.728 5.000 # Au1
22 5 1 0.000 6.364 12.728 5.000 # Au1
23 5 1 0.000 12.728 12.728 5.000 # Au1
24 5 1 0.000 19.092 12.728 5.000 # Au1
25 5 1 0.000 0.000 19.092 5.000 # Au1
26 5 1 0.000 6.364 19.092 5.000 # Au1
27 5 1 0.000 12.728 19.092 5.000 # Au1
28 5 1 0.000 19.092 19.092 5.000 # Au1
29 6 2 0.000 0.000 0.000 19.500 # Au2
30 6 2 0.000 6.364 0.000 19.500 # Au2
31 6 2 0.000 12.728 0.000 19.500 # Au2
32 6 2 0.000 19.092 0.000 19.500 # Au2
33 6 2 0.000 0.000 6.364 19.500 # Au2
34 6 2 0.000 6.364 6.364 19.500 # Au2
35 6 2 0.000 12.728 6.364 19.500 # Au2
36 6 2 0.000 19.092 6.364 19.500 # Au2
37 6 2 0.000 0.000 12.728 19.500 # Au2
38 6 2 0.000 6.364 12.728 19.500 # Au2
39 6 2 0.000 12.728 12.728 19.500 # Au2
40 6 2 0.000 19.092 12.728 19.500 # Au2
41 6 2 0.000 0.000 19.092 19.500 # Au2
42 6 2 0.000 6.364 19.092 19.500 # Au2
43 6 2 0.000 12.728 19.092 19.500 # Au2
44 6 2 0.000 19.092 19.092 19.500 # Au2
Bonds
1 1 1 5
2 2 1 9
3 1 2 6
4 2 2 10
5 1 3 7
6 2 3 11
7 1 4 8
8 2 4 12
Angles
1 1 5 1 9
2 1 6 2 10
3 1 7 3 11
4 1 8 4 12

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unittest/force-styles/tests/in.conp Normal file
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variable data_file index ${input_dir}/data.conp
variable pair_style index 'zero 8.0'
variable bond_style index zero
variable angle_style index zero
variable dihedral_style index zero
variable improper_style index zero
atom_style full
units real
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
read_data ${data_file}
pair_coeff * *
bond_coeff *
angle_coeff *
group bot type 1
group top type 2

122
unittest/force-styles/tests/kspace-ewald_conp_charge.yaml Normal file
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---
lammps_version: 24 Dec 2020
date_generated: Fri Nov 5 00:12:57 202
epsilon: 1e-12
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: -9.72959727118154
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 2.0780648532794574e-04 1.9949672015209092e-03 3.1005914149473983e+00
2 -1.6777235182686229e-02 2.1481432256291342e-03 3.0881659196467974e+00
3 6.0082164895560364e-04 5.1573260226633706e-03 3.1029192412328546e+00
4 -1.6728974802490627e-02 6.1174723156885305e-03 3.0909324782862337e+00
5 4.2029366155132364e-02 -2.3455526736195550e-03 -1.5659617577954639e+00
6 5.5635790919204925e-02 -2.4542947062522690e-03 -1.5693827709331338e+00
7 4.2014920784252015e-02 -7.5287470219124282e-04 -1.5671265392163825e+00
8 5.5808767852333477e-02 -9.9105389808567764e-04 -1.5707104957299394e+00
9 -5.0959878750421531e-02 -2.3630298689785432e-03 -1.5769250181497103e+00
10 -3.3526564930579102e-02 -2.3802275431283235e-03 -1.5617801011657177e+00
11 -5.1236396351794382e-02 -4.9531100598977304e-04 -1.5779995894034007e+00
12 -3.3740693032952136e-02 -1.0210406243571671e-03 -1.5630986537874154e+00
13 -1.1437102611352990e-03 -4.6454866413028723e-05 5.4282837980149275e-03
14 2.3914999373115440e-03 -1.6478680244651225e-04 2.9802178734319302e-02
15 3.9287193302652881e-05 -2.5715673267285195e-05 2.8944525105129492e-03
16 2.0458480716482371e-03 -1.2119161321908680e-04 3.3689550843809465e-02
17 -2.7146073277767458e-03 -8.2376243258224945e-04 2.6564130941474605e-02
18 1.3669692885198122e-03 -4.2357196145490015e-04 3.2396141113926726e-02
19 3.0143371860819919e-04 -8.6218593339584197e-04 2.6284521141350690e-02
20 1.1542435168435086e-03 -2.7252318260839162e-04 3.4237916528138131e-02
21 -1.2350056952573586e-03 4.8655691135364389e-04 5.9284283442393787e-03
22 2.3656743884722833e-03 9.6575340844312564e-04 2.9811074931784812e-02
23 4.6754986244969928e-05 3.0149464050351158e-04 3.4630785686112402e-03
24 2.0301227080749681e-03 6.3879578068684975e-04 3.3653437189053448e-02
25 -2.3656211013513085e-03 -8.0454594828768345e-04 2.8476980555362921e-02
26 1.1566723797446984e-03 -3.9614599888570650e-04 3.2873323713155919e-02
27 2.8784994028036509e-04 -8.3661697184444985e-04 2.8317655886021299e-02
28 9.3882364605486616e-04 -2.3327601777843430e-04 3.4334676606415655e-02
29 -4.7969977052125280e-04 -1.2933334305372763e-04 -1.2336987392568074e-02
30 6.4733118786855018e-05 -1.3190918849005555e-04 -1.2737933567178899e-02
31 2.4269094157913960e-04 -1.3093943526788605e-04 -1.2136133260084996e-02
32 1.7452552740941009e-04 -1.1792779046242482e-04 -1.4181538324619818e-02
33 -3.8366266481516418e-04 -7.1061854758754935e-05 -1.3699106365426129e-02
34 2.8849004082561659e-05 -5.7838605310673273e-05 -1.3764181266896892e-02
35 2.2648059665862354e-04 -7.2851385190898286e-05 -1.3537361892926624e-02
36 1.2929221129083783e-04 -4.2862960950054417e-05 -1.4926105930886916e-02
37 -4.7698025941706373e-04 2.9971529466656685e-04 -1.2393604822896297e-02
38 6.4231095731185554e-05 2.7548977518459893e-04 -1.2789498345723030e-02
39 2.4169204779864371e-04 3.0552093685810432e-04 -1.2193908285665970e-02
40 1.7324998349441787e-04 2.2898000918153319e-04 -1.4225267020837271e-02
41 -3.4345772150395259e-04 -9.8012060153888811e-05 -1.4482722052972288e-02
42 2.0345466940577996e-05 -8.5250083485344193e-05 -1.4497101004472081e-02
43 2.0917627239293082e-04 -1.0051271468149260e-04 -1.4335313646556430e-02
44 1.1456796622437166e-04 -6.7553675788590515e-05 -1.5543196158603997e-02
run_vdwl: 0
run_coul: -29.2317829589917
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 2.4590612609440857e-04 1.9614041218568765e-03 3.0874291949281156e+00
2 -1.6646393233505169e-02 2.1136941574791466e-03 3.0751132981100078e+00
3 6.3535217476582122e-04 5.1012487117746679e-03 3.0897301317927286e+00
4 -1.6598677148313316e-02 6.0535154567108096e-03 3.0778495346381414e+00
5 4.2257888534897002e-02 -2.3028533365964912e-03 -1.5593100596807519e+00
6 5.5690508027606674e-02 -2.4104721624763751e-03 -1.5626897542440841e+00
7 4.2243973130370163e-02 -7.6153220413262529e-04 -1.5604618260035836e+00
8 5.5862703939049151e-02 -9.9825803703213855e-04 -1.5640031014325451e+00
9 -5.1059409954744270e-02 -2.3195553026588225e-03 -1.5701677851024036e+00
10 -3.3824298857146974e-02 -2.3375522139359138e-03 -1.5551647619109399e+00
11 -5.1334079184640349e-02 -5.0583705005138380e-04 -1.5712298444761110e+00
12 -3.4037363466305995e-02 -1.0275978089057552e-03 -1.5564691026885338e+00
13 -1.1767076011504490e-03 -4.7681963272732622e-05 5.6177800544716184e-03
14 2.3826294437743313e-03 -1.6349140124449456e-04 2.9836275824428979e-02
15 4.1635367214844019e-05 -2.7287283914684824e-05 3.0967012748694925e-03
16 2.0334138778396382e-03 -1.1986039772787435e-04 3.3679727731055237e-02
17 -2.7026084826568802e-03 -8.1815079485725501e-04 2.6574868248546425e-02
18 1.3603406762441217e-03 -4.1902595052937088e-04 3.2373613783594490e-02
19 2.9940467686437024e-04 -8.5646794759971156e-04 2.6296909514905112e-02
20 1.1469475577225445e-03 -2.6907093945665369e-04 3.4197589258157093e-02
21 -1.2662578686531173e-03 4.9770031968890372e-04 6.1141650873547280e-03
22 2.3568409810394990e-03 9.5671841592085414e-04 2.9844352492872525e-02
23 4.8965507374742707e-05 3.1616579858330206e-04 3.6613180489820344e-03
24 2.0177821554069235e-03 6.3083810187911375e-04 3.3643353017422446e-02
25 -2.3537455003017483e-03 -7.9846295760147750e-04 2.8468250829639490e-02
26 1.1507655048235946e-03 -3.9159985067611968e-04 3.2839870487003722e-02
27 2.8582562554448933e-04 -8.3038492818153140e-04 2.8309777443009301e-02
28 9.3274285761093460e-04 -2.2997823984283327e-04 3.4287630335266252e-02
29 -4.7502414048888631e-04 -1.2847214455389338e-04 -1.2453998829891082e-02
30 6.3675154563757683e-05 -1.3104204562344539e-04 -1.2848240218511109e-02
31 2.4068203429809321e-04 -1.3007692195448727e-04 -1.2254443488117104e-02
32 1.7286880375664635e-04 -1.1713944254614122e-04 -1.4279748536149259e-02
33 -3.7975304094097081e-04 -7.0481503989777163e-05 -1.3805675914786021e-02
34 2.8172580422571423e-05 -5.7414812953858361e-05 -1.3867744309035909e-02
35 2.2448042926710653e-04 -7.2258368796574102e-05 -1.3645037267085276e-02
36 1.2804302797391197e-04 -4.2547023166916530e-05 -1.5019384166440138e-02
37 -4.7231656130618325e-04 2.9759414220405499e-04 -1.2510308090752389e-02
38 6.3181133759038260e-05 2.7366531591578103e-04 -1.2899551129187765e-02
39 2.3968383978790071e-04 3.0338116638640056e-04 -1.2311919409216518e-02
40 1.7159804905743481e-04 2.2744508340905202e-04 -1.4323246783684990e-02
41 -3.3986046011853858e-04 -9.7274166717458487e-05 -1.4583591616566855e-02
42 1.9775995840423025e-05 -8.4675117269366511e-05 -1.4595729099929712e-02
43 2.0725822207231305e-04 -9.9764702521259281e-05 -1.4437236974797736e-02
44 1.1345006523014169e-04 -6.7103771021495711e-05 -1.5632251527466189e-02
...

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unittest/force-styles/tests/kspace-ewald_electrode_slab.yaml Normal file
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---
lammps_version: 24 Aug 2020
date_generated: Sun Feb 28 09:44:35 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald/electrode
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
kspace_style ewald/electrode 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
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 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01
2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01
3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02
4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02
5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01
6 5.6482815940123376e-01 4.1388410715112561e-01 2.8179415394244917e-01
7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01
8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01
9 2.0036414047167639e-01 3.1834021781947897e-01 6.2895476343064571e-01
10 -4.8718325250782540e-02 1.0867974111969349e-01 1.1812338716397977e-01
11 -8.1947442204853740e-02 1.4701736521312425e-01 1.3219906208471702e-01
12 4.4443345101739523e-01 -4.1951797407500613e-01 -4.8455970153751715e-01
13 -1.5091465015529718e-01 1.1319749135622954e-01 1.9844251818681755e-01
14 -1.6824697215186588e-01 1.3301143412013644e-01 1.8777190897285814e-01
15 -1.3378178085909101e-01 8.5124374218749618e-02 1.5833739770846003e-01
16 -3.1204295604225468e-01 4.1843152851912041e-01 1.4963263649359766e+00
17 8.5511143393385391e-02 -3.9838711770989677e-01 -1.7490848000302388e+00
18 6.9767841561183264e-01 1.4639305171423875e+00 -3.0981283271233360e+00
19 -2.6697437980225314e-01 -7.2857256379977620e-01 1.6659099083426288e+00
20 -3.5571914072318572e-01 -6.3987749489841428e-01 1.5765048845575460e+00
21 4.4008649447955778e-01 6.1604386171178460e-01 -2.6905997408022140e+00
22 -2.3908793489681074e-01 -1.7899897276005095e-01 1.3460104136165247e+00
23 -2.4624199934626004e-01 -3.2941875813690191e-01 1.3107547628013068e+00
24 -3.9796432380874887e-02 1.6972667611172640e+00 -1.9461999021646923e+00
25 1.8342452954779850e-01 -6.8606343405120163e-01 1.0350282338917181e+00
26 -1.8860502022248327e-01 -9.6009532237242456e-01 9.2299303243823538e-01
27 -8.8701614364017456e-01 1.6758866889894808e+00 -2.3733465293128266e+00
28 5.6438686171708552e-01 -9.2660913774932463e-01 1.2668162312477351e+00
29 4.4235048312594993e-01 -8.2039621530239382e-01 1.1596423894562287e+00
run_vdwl: 0
run_coul: 0
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 -5.3240971652478197e-01 7.2662007649900454e-02 -6.4319369060623865e-01
2 2.2032881756593048e-01 -2.7211835680193924e-01 4.4103068648940624e-01
3 -3.4442523560537473e-02 -9.4760570529239599e-03 -1.6456958006293293e-02
4 1.6024083918315699e-01 2.9472311151425422e-02 8.4899809110566327e-02
5 1.6261503246136524e-01 7.6511331500006385e-02 1.2281819080707146e-01
6 5.6441897462404023e-01 4.1344676319727597e-01 2.7483786019095929e-01
7 -3.2367777069768117e-01 -3.9036009334137783e-01 -5.8332682789170642e-01
8 -1.5581134124967011e-01 -6.1055500735975621e-01 -5.3657351140032716e-01
9 1.9938443843470044e-01 3.1796152466827426e-01 6.2450010174801451e-01
10 -4.8892582457538983e-02 1.0879847210697292e-01 1.1715923016758441e-01
11 -8.2148725964118818e-02 1.4740454521166788e-01 1.3116021963236582e-01
12 4.4505491208361719e-01 -4.1959653337744379e-01 -4.8065185547205869e-01
13 -1.5112416620011043e-01 1.1330201855747159e-01 1.9720626422247758e-01
14 -1.6841447561111805e-01 1.3315142218964690e-01 1.8666762212816290e-01
15 -1.3383846488923778e-01 8.4999260974757351e-02 1.5690684481513745e-01
16 -3.1328268415395372e-01 4.1914028562203065e-01 1.4905599445033182e+00
17 8.6544860254272910e-02 -3.9776769864878547e-01 -1.7431463319937088e+00
18 7.0232772906269469e-01 1.4701180246139793e+00 -3.0874003824638456e+00
19 -2.6819196904948334e-01 -7.3075435878278583e-01 1.6612303444152468e+00
20 -3.5852191542836981e-01 -6.4331427936359975e-01 1.5710944076581728e+00
21 4.4063933010913053e-01 6.0712871136926405e-01 -2.6801307674594952e+00
22 -2.3900037343651515e-01 -1.7454387596089130e-01 1.3411644457438909e+00
23 -2.4652348910112923e-01 -3.2571379987297244e-01 1.3056099466514122e+00
24 -3.8507158808220282e-02 1.6919960279067727e+00 -1.9377647455649583e+00
25 1.8219260769847390e-01 -6.8375891682469636e-01 1.0304856820631243e+00
26 -1.8859041735877854e-01 -9.5721094090409375e-01 9.1886856280288409e-01
27 -8.8792896329166382e-01 1.6758865392382769e+00 -2.3632721696314696e+00
28 5.6489553637327727e-01 -9.2622577936352402e-01 1.2615138269285648e+00
29 4.4266365993224582e-01 -8.2058354830293689e-01 1.1542032504117463e+00
...

122
unittest/force-styles/tests/kspace-pppm_conp_charge.yaml Normal file
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@ -0,0 +1,122 @@
---
lammps_version: 24 Dec 2020
date_generated: Fri Nov 5 00:12:40 202
epsilon: 3e-12
prerequisites: ! |
atom full
pair coul/long
kspace pppm/electrode
fix electrode/conp
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm/electrode 1.0e-8
kspace_modify gewald 0.23118
kspace_modify slab 3.0
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: -9.72956368457973
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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2 -1.6783332510618091e-02 2.1368843599406237e-03 3.0880130470329270e+00
3 6.0300296042521109e-04 5.1688381279907485e-03 3.1028182137891149e+00
4 -1.6735061532951016e-02 6.1290626039691926e-03 3.0907879891042787e+00
5 4.2014131860757836e-02 -2.3478381081741447e-03 -1.5658874682481501e+00
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7 4.1999624791768837e-02 -7.5066218795250591e-04 -1.5670569809441637e+00
8 5.5832732887661898e-02 -9.8883264742176792e-04 -1.5706605160409159e+00
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14 2.3900993287279842e-03 -1.6878550058260658e-04 2.9808528147740300e-02
15 4.0078428215627337e-05 -2.6184607051202192e-05 2.8941780231020006e-03
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23 4.7705653522708732e-05 3.0203836842154747e-04 3.4631818106649424e-03
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25 -2.3728144718995481e-03 -8.0497592536520177e-04 2.8474707915345371e-02
26 1.1555985481661933e-03 -3.9649433660109796e-04 3.2876098209196493e-02
27 2.9459292459149878e-04 -8.3700881746301588e-04 2.8316136079038639e-02
28 9.4027352090447108e-04 -2.3371025598546488e-04 3.4325153603153864e-02
29 -5.2133856931286019e-04 -1.4498587872629248e-04 -1.2345168780426352e-02
30 7.0344538924239534e-05 -1.4805754895658217e-04 -1.2765142487049404e-02
31 2.7857644686035454e-04 -1.4667349483299015e-04 -1.2140095836769556e-02
32 1.7479865631996264e-04 -1.3335074368636167e-04 -1.4152171307753283e-02
33 -4.2607366742485931e-04 -7.2661709209032147e-05 -1.3713642029394969e-02
34 3.4224570995903638e-05 -5.9352423088201352e-05 -1.3797063100154078e-02
35 2.6332638434852369e-04 -7.4573909050170282e-05 -1.3548481212572648e-02
36 1.2956589882656453e-04 -4.4469640559386482e-05 -1.4903750420442192e-02
37 -5.1855202137555002e-04 3.1768672664149710e-04 -1.2402413876589045e-02
38 6.9744637010105812e-05 2.9379923413403353e-04 -1.2817238930047804e-02
39 2.7753815671547596e-04 3.2364879063853820e-04 -1.2198687630220580e-02
40 1.7359211286247563e-04 2.4661766514411023e-04 -1.4196607980261162e-02
41 -3.8501793941197326e-04 -9.8818538537991004e-05 -1.4472863167957114e-02
42 2.5779944975445582e-05 -8.5975255466015518e-05 -1.4504933662725365e-02
43 2.4535595442147983e-04 -1.0127263490049160e-04 -1.4321758087879020e-02
44 1.1457678622968736e-04 -6.8200688092187251e-05 -1.5499407046729322e-02
run_vdwl: 0
run_coul: -29.2316813907028
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 2.4838374656872917e-04 1.9503798034562394e-03 3.0873204052231711e+00
2 -1.6652792550963587e-02 2.1026197438205468e-03 3.0749612313228423e+00
3 6.3785681925855521e-04 5.1125747842692181e-03 3.0896293583134637e+00
4 -1.6605065971975544e-02 6.0649203428152273e-03 3.0777057441315332e+00
5 4.2242720963296253e-02 -2.3050719334345997e-03 -1.5592361839228910e+00
6 5.5714272244614393e-02 -2.4127241272197974e-03 -1.5626351053810144e+00
7 4.2228744507856290e-02 -7.5938680980838758e-04 -1.5603926173148726e+00
8 5.5886400463161380e-02 -9.9610508394886886e-04 -1.5639532943562695e+00
9 -5.1076260774663283e-02 -2.3218376339398067e-03 -1.5701372580807045e+00
10 -3.3811558405906050e-02 -2.3397301017438472e-03 -1.5550660295253036e+00
11 -5.1350900750795833e-02 -5.0363945411732182e-04 -1.5712039970018132e+00
12 -3.4024561045577724e-02 -1.0255079139097529e-03 -1.5563752017113677e+00
13 -1.1783355827329357e-03 -4.8584425213700541e-05 5.6187810005819136e-03
14 2.3812433011153179e-03 -1.6745821939574178e-04 2.9842604329757525e-02
15 4.2472634867315290e-05 -2.7784504406520025e-05 3.0964622176844463e-03
16 2.0348857368272374e-03 -1.2415016403438659e-04 3.3675205082768403e-02
17 -2.7089567432503694e-03 -8.1788662401764700e-04 2.6578231998707159e-02
18 1.3589859834844823e-03 -4.1869284075205470e-04 3.2382362625908795e-02
19 3.0575998684987125e-04 -8.5615261685325977e-04 2.6300918365183844e-02
20 1.1482382726252930e-03 -2.6885864047675070e-04 3.4194853807722400e-02
21 -1.2680891310638805e-03 4.9877122346546441e-04 6.1154164862940695e-03
22 2.3554944751877373e-03 9.6068685589810010e-04 2.9850487598267146e-02
23 4.9959016556343672e-05 3.1673714227676132e-04 3.6614479955528064e-03
24 2.0192733259603237e-03 6.3534849028299377e-04 3.3638585635455930e-02
25 -2.3608563352120492e-03 -7.9888874314704486e-04 2.8465994834953531e-02
26 1.1497012824588124e-03 -3.9194609517719160e-04 3.2842627585052991e-02
27 2.9249325092285021e-04 -8.3077344407106652e-04 2.8308269755484158e-02
28 9.3417705968603358e-04 -2.3040781495046122e-04 3.4278191255128265e-02
29 -5.1652528928022401e-04 -1.4404353042683055e-04 -1.2462150875064245e-02
30 6.9288940488796492e-05 -1.4710788156542428e-04 -1.2875332550432179e-02
31 2.7644608312646227e-04 -1.4573040212804457e-04 -1.2258366148270458e-02
32 1.7312052380602638e-04 -1.3246895843787410e-04 -1.4250473428514810e-02
33 -4.2201273060055671e-04 -7.2075937985440990e-05 -1.3820153961237674e-02
34 3.3549241776444101e-05 -5.8924381188893446e-05 -1.3900492261623532e-02
35 2.6119063773180910e-04 -7.3975274656909638e-05 -1.3656086631368750e-02
36 1.2829798186810346e-04 -4.4146305074977122e-05 -1.4997087695938112e-02
37 -5.1375024459660425e-04 3.1547360096918981e-04 -1.2519087424517244e-02
38 6.8697062203298376e-05 2.9188411177716024e-04 -1.2927175328444149e-02
39 2.7540798890579642e-04 3.2141722701931242e-04 -1.2316658300695400e-02
40 1.7191884579607675e-04 2.4497453169432552e-04 -1.4294679585099435e-02
41 -3.8125358429239026e-04 -9.8073404256391784e-05 -1.4573806404289288e-02
42 2.5208712883706910e-05 -8.5394829999054094e-05 -1.4603558816163324e-02
43 2.4329125095209290e-04 -1.0051714757303300e-04 -1.4423743772053532e-02
44 1.1343880007511680e-04 -6.7742613833467619e-05 -1.5588639087563610e-02
...

90
unittest/force-styles/tests/kspace-pppm_electrode_slab.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:38 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm/electrode
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm/electrode 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
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 -5.3380089109820561e-01 7.2155327343076003e-02 -6.4995839884901041e-01
2 2.2185875322484680e-01 -2.7128145328928288e-01 4.4430819530383792e-01
3 -3.4467324963324927e-02 -9.4865187299486200e-03 -1.6672239517974551e-02
4 1.6001651340716752e-01 2.9558378059627823e-02 8.5693214116608518e-02
5 1.6275100459619232e-01 7.6584006595777354e-02 1.2426528547390091e-01
6 5.6490439308440110e-01 4.1320657922974241e-01 2.7969819009892993e-01
7 -3.2367295633243265e-01 -3.8927137728925648e-01 -5.8776997741605808e-01
8 -1.5718470301667112e-01 -6.1033502770849668e-01 -5.4107853000878603e-01
9 2.0039925806920936e-01 3.1831970411992333e-01 6.2952234063424251e-01
10 -4.8738273906586992e-02 1.0865586922557076e-01 1.1775613894975115e-01
11 -8.2016811808923964e-02 1.4705711427078272e-01 1.3222050669232832e-01
12 4.4462097407419726e-01 -4.1918666631706625e-01 -4.8442606160131380e-01
13 -1.5093249187778054e-01 1.1313415612898116e-01 1.9846286553786163e-01
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18 6.9867589966244481e-01 1.4639420783061876e+00 -3.0965163500459525e+00
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27 -8.8703295030819751e-01 1.6763273768328995e+00 -2.3730343634314357e+00
28 5.6447523083760187e-01 -9.2688575759254921e-01 1.2664350211061197e+00
29 4.4229414645406306e-01 -8.2044679859911973e-01 1.1598111868255623e+00
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
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4 1.6016276682838956e-01 2.9436532624636500e-02 8.4683311995258526e-02
5 1.6255468363515604e-01 7.6571635959599649e-02 1.2307517890961592e-01
6 5.6449491946803487e-01 4.1277143164539537e-01 2.7274254189385055e-01
7 -3.2387631379542919e-01 -3.8977250063384861e-01 -5.8197535275639822e-01
8 -1.5601840043236284e-01 -6.1016244566107780e-01 -5.3423191934932091e-01
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11 -8.2218121418234605e-02 1.4744443377429173e-01 1.3118158753820347e-01
12 4.4524245399599377e-01 -4.1926593560606901e-01 -4.8051851305744731e-01
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17 8.6528200223237872e-02 -3.9792296542860178e-01 -1.7433962300522441e+00
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25 1.8218453365448570e-01 -6.8390524483590309e-01 1.0303361921439291e+00
26 -1.8896768627223459e-01 -9.5757427848097887e-01 9.1850696749362526e-01
27 -8.8794710219005546e-01 1.6763266026824684e+00 -2.3629604171529102e+00
28 5.6498494843391078e-01 -9.2650208608251761e-01 1.2611336112813445e+00
29 4.4260775222588289e-01 -8.2063364609097056e-01 1.1543704514456872e+00
...