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Warning for mobile electrode atoms

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This commit is contained in:
Ludwig Ahrens-Iwers
2023-01-31 07:39:31 +00:00
parent f502499e44
commit 7160594902
5 changed files with 200 additions and 172 deletions
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1
unittest/force-styles/tests/in.conp
View File

@ -22,3 +22,4 @@ angle_coeff *
group bot type 1
group top type 2
group ele type 1 2

159
unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 23 Jun 2022
lammps_version: 3 Nov 2022
tags: generated
date_generated: Wed Sep 21 13:52:53 2022
date_generated: Fri Dec 16 10:49:39 2022
epsilon: 1e-12
skip_tests: gpu kokkos_omp omp
prerequisites: ! |
@ -17,6 +17,7 @@ post_commands: ! |
kspace_modify gewald 0.23118
kspace_modify slab ew2d
fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
fix fxforce ele setforce 0 0 0
input_file: in.conp
pair_style: coul/long 15.0
pair_coeff: ! |
@ -40,85 +41,85 @@ init_forces: ! |2
10 -3.3526564930579039e-02 -2.3802275431282884e-03 -1.5617801011657175e+00
11 -5.1236396351794389e-02 -4.9531100598979201e-04 -1.5779995894034005e+00
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28 9.3882364605486020e-04 -2.3327601777843495e-04 3.4334676606415648e-02
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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
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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
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run_vdwl: 0
run_coul: 6.662694629990089
run_coul: 6.662694556930399
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
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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
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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
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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
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44 1.1345006523014360e-04 -6.7103771021504086e-05 -1.5632251527466189e-02
1 2.4590683616589461e-04 1.9614031577863586e-03 3.0874292323214023e+00
2 -1.6646391056109371e-02 2.1136931488457949e-03 3.0751133344119812e+00
3 6.3535284261970041e-04 5.1012486499622143e-03 3.0897301693141319e+00
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8 5.5862704771247232e-02 -9.9825804058303641e-04 -1.5640031157582626e+00
9 -5.1059412079591339e-02 -2.3195548367148278e-03 -1.5701677996288432e+00
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...

185
unittest/force-styles/tests/kspace-pppm_conp_charge.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 23 Jun 2022
lammps_version: 3 Nov 2022
tags: generated
date_generated: Wed Sep 21 13:52:39 2022
date_generated: Fri Dec 16 10:53:11 2022
epsilon: 3e-12
skip_tests: gpu kokkos_omp omp
prerequisites: ! |
@ -17,6 +17,7 @@ post_commands: ! |
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
fix fxforce ele setforce 0 0 0
input_file: in.conp
pair_style: coul/long 15.0
pair_coeff: ! |
@ -24,101 +25,101 @@ pair_coeff: ! |
extract: ! ""
natoms: 44
init_vdwl: 0
init_coul: 2.2156402256727614
init_coul: 2.2156402256727743
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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