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add unit test inputs for pair styles with point dipoles

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This commit is contained in:
Axel Kohlmeyer
2021-08-21 20:31:18 -04:00
parent 384330aff2
commit 1b72cf01a9
5 changed files with 504 additions and 0 deletions
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96
unittest/force-styles/tests/mol-pair-lj_cut_dipole_cut.yaml Normal file
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@ -0,0 +1,96 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 19:22:50 2021
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.dipole
pair_style: lj/cut/dipole/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 2
natoms: 29
init_vdwl: 749.2372261744105
init_coul: -215.46996777645347
init_stress: ! |2-
2.6201477421722402e+03 1.7878993283727934e+03 4.2135405703065144e+03 -4.6536224816043256e+02 -7.9729626294548083e+01 6.9790208302160386e+02
init_forces: ! |2
1 -6.5581092166522225e+01 2.8790967101864624e+02 3.0556163752989789e+02
2 1.9955296046408944e+02 1.1064549771529568e+02 -2.0125790734414912e+02
3 -1.6744118162880952e+02 -3.8376338360683457e+02 -2.9964838924549127e+02
4 -1.4682240238095135e+01 -3.8004339269592286e+01 8.1070341235141143e+01
5 -6.2874688511845378e+01 -7.3633283028576628e+01 4.7727367282374829e+01
6 -7.9556621766240244e+02 8.7830188014660803e+02 1.2035546934848351e+03
7 1.0134777271895786e+02 -3.5860327807585202e+02 -1.7447020913752892e+03
8 9.7221783816473788e+01 -5.0106384903360045e+01 2.6415488395239208e+02
9 1.7665414834784158e+01 1.2626191606389457e+02 3.8334906733439880e+02
10 5.8561911471237136e+02 -5.3125644133812534e+02 -1.6629272523434770e+02
11 -4.9009451817709930e+01 -2.1456208542340015e+01 -7.0514088309780405e+01
12 1.4341511826889621e+02 -1.1687815372779096e+02 2.6997394253161165e+01
13 -7.3801132809376895e+01 7.8643634163516467e+01 1.1808429156407279e+01
14 -6.1546940173885865e+01 7.5306833231004333e+00 1.6546194983110425e+01
15 -3.9667266067375031e+01 3.2220533476805343e+01 8.1440434248102406e+01
16 5.0531694076551270e+02 -3.6319735450279410e+02 -1.2090960999385989e+03
17 -4.1343115501384796e+02 3.3417023069608859e+02 1.2514132191499448e+03
18 3.7676277384630737e+01 -2.8362377908248146e+01 -8.2290015884114837e+01
19 -8.2023723738127288e+01 1.0006538535804265e+02 9.5626037410293023e+01
20 7.0954555101071264e+01 -3.5627922439241615e+01 -1.0696847475399830e+01
21 2.9123476275164890e+01 3.6242807280278111e+00 1.1599497378533388e+02
22 -1.6872980439818326e+02 1.4634805992778700e+01 -4.8878571346457221e+01
23 1.7807079056360166e+02 -4.5496210146873519e+00 -5.3780304803625910e+01
24 -3.2441431343135569e+01 -2.0170145101120073e+02 -7.9942827082079063e+01
25 -1.1847139531919895e+02 3.0848903120387661e+01 1.0566501896756124e+02
26 1.8496783031500885e+02 1.8444462021364646e+02 -7.8872189685221281e+00
27 -6.1177599339393907e+01 -1.0891181275941133e+02 -6.0417413568062088e+01
28 -1.1216903376348023e+02 9.1434568489551147e+00 7.3371950240010179e+01
29 1.6768231877082690e+02 1.1760651326226129e+02 -2.8877142437046142e+01
run_vdwl: 746.2462108249126
run_coul: -217.0811470535041
run_stress: ! |2-
2.6183978655374117e+03 1.7854954987269102e+03 4.1773534305550402e+03 -4.6574369880377157e+02 -8.1181204292614396e+01 6.9724661631292486e+02
run_forces: ! |2
1 -6.2166839556442937e+01 2.8986501154843847e+02 3.0173952160931310e+02
2 1.9631694562203893e+02 1.0858596566529263e+02 -1.9726194554267187e+02
3 -1.6763176143580696e+02 -3.8374593504399382e+02 -2.9941238716442774e+02
4 -1.4709613019625342e+01 -3.7961039104571839e+01 8.0951443391910047e+01
5 -6.2760117657627617e+01 -7.3444779063948857e+01 4.7537859095103030e+01
6 -7.8996457208465574e+02 8.7198746349093858e+02 1.1869397029835670e+03
7 1.0065517595184686e+02 -3.5565911067048978e+02 -1.7240046995776238e+03
8 9.3181453115771944e+01 -4.3047624009005197e+01 2.6974219388638261e+02
9 1.5186769584941434e+01 1.2362301435212208e+02 3.7436614934823007e+02
10 5.8664393856638014e+02 -5.3269905287906545e+02 -1.6724470537443557e+02
11 -4.8889381866218557e+01 -2.1274252617657659e+01 -7.0006558800629961e+01
12 1.4402217942313882e+02 -1.1655122412105953e+02 2.6591368070904235e+01
13 -7.4210536821499772e+01 7.8535220650134519e+01 1.1774917588964787e+01
14 -6.0945811011324871e+01 7.6169993474339384e+00 1.6707026675974184e+01
15 -4.0152284442013197e+01 3.1918490260565530e+01 8.1441912305574050e+01
16 5.0482413279368535e+02 -3.6349119913496349e+02 -1.2086255122037562e+03
17 -4.1289147731837835e+02 3.3456330805867543e+02 1.2508733726965099e+03
18 3.8424833859036056e+01 -2.8983726749549888e+01 -8.2889605927198545e+01
19 -8.1865687463431243e+01 1.0038042325741871e+02 9.6105762836336510e+01
20 7.0108251616425932e+01 -3.5322348990136838e+01 -1.0577655711839213e+01
21 2.9135323901877978e+01 4.0084924583559314e+00 1.1492805247432594e+02
22 -1.6862925376573318e+02 1.4472495296362101e+01 -4.8164826334710632e+01
23 1.7793536003794964e+02 -4.7731405425939535e+00 -5.3427031657552149e+01
24 -2.9577816968010218e+01 -2.0332154289832820e+02 -7.8528045293575261e+01
25 -1.2236095962841648e+02 3.1350722926330402e+01 1.0375474002670626e+02
26 1.8598968725807586e+02 1.8554789269657357e+02 -7.3912113601707734e+00
27 -5.9963564320050750e+01 -1.0864816769388554e+02 -6.0331964774009975e+01
28 -1.1286034653317385e+02 9.2388959748268196e+00 7.3116588451121657e+01
29 1.6715597216124019e+02 1.1722874753578131e+02 -2.8704461718321827e+01
...

104
unittest/force-styles/tests/mol-pair-lj_cut_dipole_long.yaml Normal file
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@ -0,0 +1,104 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 19:22:50 2021
epsilon: 2.5e-09
skip_tests: gpu
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/cut/dipole/long
kspace ewald/dipole
pre_commands: ! ""
post_commands: ! |
set atom * charge 0.0
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald/dipole 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.dipole
pair_style: lj/cut/dipole/long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
ewald_order 0
ewald_mix 0
natoms: 29
init_vdwl: 749.2372261744105
init_coul: -765.7216219373037
init_stress: ! |2-
1.9436630368145486e+03 1.4514070555446594e+03 4.1943857214331510e+03 -5.7732497199818658e+02 1.7627899282943837e+01 7.3293055810920964e+02
init_forces: ! |2
1 -6.6325744461630961e+01 3.0037629013182396e+02 2.8298667386589261e+02
2 2.2126793666827646e+02 8.7414578011553346e+01 -1.5782367579470306e+02
3 -1.3854732166887879e+02 -3.9037869363775172e+02 -2.9815467444165444e+02
4 5.5337530341142882e+00 -3.5587014032418274e+01 8.0163319839961460e+01
5 -3.0782522782134073e+01 -7.9334931956058696e+01 5.1064735094583277e+01
6 -7.9465795411537135e+02 9.3108677871304076e+02 1.2151392855093018e+03
7 1.3479057388185871e+02 -3.9285491644478151e+02 -1.7294352228532521e+03
8 1.0138432779274672e+02 -8.7854149227322523e+01 2.5840998550337196e+02
9 5.2374775022845370e+01 1.6991485760449464e+02 3.6702113722473320e+02
10 5.7942396057684232e+02 -5.1773741839622653e+02 -1.6407902891205467e+02
11 -4.3342420632187135e+01 -1.4536830515196753e-01 -6.5701263699668090e+01
12 1.2437488858014615e+02 -1.2708067053643420e+02 1.5660782314417842e+01
13 -1.1541678545405667e+02 9.0266848145725731e+01 1.0812091946949954e+01
14 -8.7480812472983658e+01 1.6184547145740286e+01 1.9097990397801627e+01
15 -5.4682293939698255e+01 2.3936828459781925e+01 7.3605016968149073e+01
16 5.2009690615914690e+02 -3.2886762825465757e+02 -1.2015403510740541e+03
17 -4.5637175524544244e+02 3.0302031594173809e+02 1.2418681765632286e+03
18 7.0333832268683114e+00 4.0052732323628931e+01 -7.9875170652329700e+01
19 -6.4583111418059502e+01 6.9167384752109399e+01 5.6898855482775403e+01
20 6.8042950791932441e+01 -9.7875006217217788e+01 2.9905322910753714e+01
21 4.8854700567877842e+01 3.6799431021790667e+01 1.3373381517556700e+02
22 -1.6352965807148956e+02 1.7011001069339844e+01 -9.9752659826336142e+01
23 1.2267890613966252e+02 -4.1203994222104392e+01 -2.2195283929327644e+01
24 -3.7399140818029331e+01 -1.6346830325427734e+02 -3.5582213327349939e+00
25 -1.3808231643675967e+02 3.4648415027412625e+01 2.1135786203059418e+01
26 1.9347932471938313e+02 1.2806726144790011e+02 -2.2502284392610317e+01
27 -5.9698734188395122e+00 -7.6688049371318414e+01 -4.3466379984340175e+00
28 -1.4540221424093897e+02 3.7391865524266137e+01 2.4336357977303802e+01
29 1.6323753801479879e+02 5.3737008535374322e+01 -3.2874858070690287e+01
run_vdwl: 746.2718524175359
run_coul: -766.8349504887466
run_stress: ! |2-
1.9422849266903772e+03 1.4499928776254378e+03 4.1579119043243772e+03 -5.7660186484953738e+02 1.5778310808464493e+01 7.3231013428757922e+02
run_forces: ! |2
1 -6.3116728997436311e+01 3.0219461207673027e+02 2.7945642554461517e+02
2 2.1823670153441185e+02 8.5492899699192421e+01 -1.5416203993873395e+02
3 -1.3873821803667016e+02 -3.9036455798049053e+02 -2.9794365908252206e+02
4 5.4851656704259373e+00 -3.5559374795504148e+01 8.0074902814023446e+01
5 -3.0661596327244666e+01 -7.9166150853713717e+01 5.0895445853048557e+01
6 -7.8903772218772826e+02 9.2471773371504594e+02 1.1985249679913393e+03
7 1.3417054750196161e+02 -3.8991741033232239e+02 -1.7086821922186305e+03
8 9.7330644540156584e+01 -8.0732053466860933e+01 2.6397599804616618e+02
9 4.9872446833672825e+01 1.6739712606628419e+02 3.5793214687649453e+02
10 5.8047343113404111e+02 -5.1918893040724413e+02 -1.6501718351118546e+02
11 -4.3233315287020993e+01 4.8219395895150195e-02 -6.5210618092242868e+01
12 1.2504972159099091e+02 -1.2681145615764525e+02 1.5217879430940524e+01
13 -1.1589262395465819e+02 9.0144184839471677e+01 1.0780271591852674e+01
14 -8.6900421010852114e+01 1.6300621186747282e+01 1.9338330327730862e+01
15 -5.5169401385359258e+01 2.3653589419066329e+01 7.3639830012305453e+01
16 5.1962480904449421e+02 -3.2916996348824193e+02 -1.2010875200238368e+03
17 -4.5587760056968011e+02 3.0332567791707356e+02 1.2413709462068782e+03
18 8.0235682517434928e+00 3.9518661500945100e+01 -8.0011439411858660e+01
19 -6.4600501252629982e+01 6.9212979380494616e+01 5.7164075209738755e+01
20 6.7120044414622129e+01 -9.7394378696639180e+01 2.9761527878860310e+01
21 4.8440417347595513e+01 3.6922090422655316e+01 1.3264742205258210e+02
22 -1.6338236470125480e+02 1.6776249909866969e+01 -9.8826227614850623e+01
23 1.2293682885266210e+02 -4.1087498445113432e+01 -2.2043764582323913e+01
24 -3.5111758127072342e+01 -1.6525225787695715e+02 -1.9202235780720216e+00
25 -1.4176466306219362e+02 3.5021705876403836e+01 1.9091979788311285e+01
26 1.9486095772040414e+02 1.2948463021905852e+02 -2.2088528184565416e+01
27 -5.5506450042810798e+00 -7.6677333726027612e+01 -4.5097234567706010e+00
28 -1.4575309240271551e+02 3.7357103430616839e+01 2.4333203960870190e+01
29 1.6316536786961481e+02 5.3753281171212350e+01 -3.2702233890165388e+01
...

101
unittest/force-styles/tests/mol-pair-lj_long_cut_dipole_long.yaml Normal file
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@ -0,0 +1,101 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 20:00:29 2021
epsilon: 2.5e-09
skip_tests:
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/long/dipole/long
kspace ewald/disp/dipole
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald/disp/dipole 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.dipole
pair_style: lj/long/dipole/long cut long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.2372261744105
init_coul: -510.0645577150534
init_stress: ! |2-
1.9775205995303602e+03 1.5401122683443116e+03 4.0242099368503768e+03 -4.4187182607529485e+02 -9.4825605825355396e+01 7.1164256744416593e+02
init_forces: ! |2
1 -7.6003373605897039e+01 2.7664303110780685e+02 3.0134186026453369e+02
2 2.2866831476513934e+02 1.0470808583484599e+02 -1.9912936151543389e+02
3 -1.4483754133996587e+02 -3.8429405958583584e+02 -2.9901476862775820e+02
4 1.3935374831423081e+01 -3.6644775830784546e+01 8.3888637572435158e+01
5 -3.5439363457232254e+01 -7.2739998197921977e+01 4.6110481295917836e+01
6 -7.4157915036285317e+02 8.8448406711774749e+02 1.2098091295808249e+03
7 8.6279237300879885e+01 -3.5778180760633592e+02 -1.7363570739437334e+03
8 6.5976418873841538e+01 -4.8643696191930168e+01 2.5793073839073116e+02
9 4.2497668124943402e+01 1.3070788520628537e+02 3.7830324006697737e+02
10 5.8689894201521861e+02 -5.2344991811391242e+02 -1.6697376525148064e+02
11 -4.0543166651544091e+01 -1.0758718002496700e+01 -6.5598501291565654e+01
12 1.0605006281669685e+02 -1.2015055787633801e+02 2.3647755824690115e+01
13 -9.5622291773669801e+01 7.8051492119874155e+01 1.0840728093654999e+01
14 -6.6610421769850930e+01 9.4472358237111980e+00 2.3486691113112261e+01
15 -5.5064524709467094e+01 2.8321481073714651e+01 8.0274791498111597e+01
16 5.2481928319641543e+02 -3.4780982672534094e+02 -1.2134258838092942e+03
17 -4.4902027864747055e+02 3.3813246096969442e+02 1.2424893806935199e+03
18 -1.5836179618063737e+01 -3.5669546354618284e+01 -8.3210631687445670e+01
19 -5.6328976127551243e+01 9.6733628506286507e+01 1.0605968724248876e+02
20 7.9896480670685548e+01 -4.7609233962545133e+01 -2.0598227515881544e+00
21 -7.3561583498209302e+00 -4.0643789881974843e+00 1.0849215484482751e+02
22 -1.5958047288090896e+02 2.1347230251836393e+01 -4.2314270063219311e+01
23 1.7353977109742178e+02 1.3431074128504807e+00 -4.9650608960934427e+01
24 -7.5733472061382287e+01 -2.0163658479862383e+02 -8.0676295119211048e+01
25 -9.7954035204512238e+01 2.5260170328403998e+01 9.5988127630363820e+01
26 1.9140129493860326e+02 1.7797509205542670e+02 -1.4675059681103502e+01
27 -7.2552065966554537e+01 -9.7071930327475854e+01 -6.8741247089994090e+01
28 -9.5686977535954313e+01 2.6049356521912799e+00 7.8594180702461799e+01
29 1.8578560143143028e+02 1.1256512910168119e+02 -2.5430295021889062e+01
run_vdwl: 746.2717632004208
run_coul: -511.65100924242483
run_stress: ! |2-
1.9762013405618991e+03 1.5375515668491785e+03 3.9879670178636779e+03 -4.4243677010745125e+02 -9.6011606577106576e+01 7.1091771589632401e+02
run_forces: ! |2
1 -7.2478585679131498e+01 2.7872806793432318e+02 2.9736357661381140e+02
2 2.2529962504230434e+02 1.0251981508302525e+02 -1.9498035412210305e+02
3 -1.4501735347066150e+02 -3.8426959234457314e+02 -2.9882271219157508e+02
4 1.3876617458543992e+01 -3.6609792259953458e+01 8.3789032506060906e+01
5 -3.5316550486718199e+01 -7.2567143445439740e+01 4.5949357432698797e+01
6 -7.3601436266182395e+02 8.7822380079047036e+02 1.1931464956802458e+03
7 8.5583154065997618e+01 -3.5483967152960344e+02 -1.7156547499611020e+03
8 6.1948409647708836e+01 -4.1641832208069538e+01 2.6361965766266354e+02
9 4.0042789510313987e+01 1.2807988471764313e+02 3.6924227917296008e+02
10 5.8792182268994054e+02 -5.2488215301716320e+02 -1.6790878601963803e+02
11 -4.0420231062846966e+01 -1.0581860633114506e+01 -6.5100546999107152e+01
12 1.0668593869978415e+02 -1.1984622885151535e+02 2.3238109853124776e+01
13 -9.6046249922340181e+01 7.7952711911077870e+01 1.0808129620759990e+01
14 -6.5999254432540610e+01 9.5407955998902434e+00 2.3657276736312426e+01
15 -5.5531506342868440e+01 2.8029042545127680e+01 8.0284356864842906e+01
16 5.2432627377301412e+02 -3.4810209520519425e+02 -1.2129317857506171e+03
17 -4.4847603565819435e+02 3.3850758051579493e+02 1.2419304995023560e+03
18 -1.5037075809229599e+01 -3.6287994708529588e+01 -8.3833045917740222e+01
19 -5.6200349125775993e+01 9.7070350513647767e+01 1.0655212140217252e+02
20 7.9028998967302954e+01 -4.7327861918939419e+01 -1.9347032673888207e+00
21 -7.2791635145342131e+00 -3.6689216287405007e+00 1.0752780513752649e+02
22 -1.5955254293398622e+02 2.1174472639278221e+01 -4.1695307727865440e+01
23 1.7341797299818074e+02 1.1262544744622631e+00 -4.9307932358563441e+01
24 -7.2788339173435915e+01 -2.0327590850303113e+02 -7.9191545570721885e+01
25 -1.0196479758402157e+02 2.5780676855057195e+01 9.4010361415118780e+01
26 1.9245590647660194e+02 1.7908552466286497e+02 -1.4186662063258972e+01
27 -7.1099076175251355e+01 -9.6770344800568736e+01 -6.8565488422534827e+01
28 -9.6556587212141352e+01 2.7540512430947963e+00 7.8263446196497611e+01
29 1.8519055191580867e+02 1.1209837156867849e+02 -2.5268885424937110e+01
...

107
unittest/force-styles/tests/mol-pair-lj_long_dipole_long.yaml Normal file
View File

@ -0,0 +1,107 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 19:22:50 2021
epsilon: 2.5e-09
skip_tests:
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/long/dipole/long
kspace ewald/disp/dipole
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify table/disp 0
kspace_style ewald/disp/dipole 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.dipole
pair_style: lj/long/dipole/long long long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
B 2
epsilon 2
sigma 2
cut_coul 0
cut_vdwl 0
ewald_order 0
ewald_cut 0
ewald_mix 0
natoms: 29
init_vdwl: 780.964939033474
init_coul: -510.0645577150534
init_stress: ! |2-
2.1186891565758292e+03 1.6568747134262373e+03 4.1488018143646023e+03 -3.1698706178071541e+02 -7.7642156449388779e+01 6.9929788784082587e+02
init_forces: ! |2
1 -7.6007892503616404e+01 2.7665013159907738e+02 3.0134418995941166e+02
2 2.2867037231947904e+02 1.0470590208275833e+02 -1.9913367796139423e+02
3 -1.4484116376800864e+02 -3.8429247602547053e+02 -2.9901434029556566e+02
4 1.3938502687594612e+01 -3.6647053046991061e+01 8.3886466623489767e+01
5 -3.5438584458162318e+01 -7.2740708285616961e+01 4.6109114027644985e+01
6 -7.4158126313863966e+02 8.8448420846676731e+02 1.2098080364986888e+03
7 8.6287183176696090e+01 -3.5778221265743844e+02 -1.7363516789861883e+03
8 6.5976057527884421e+01 -4.8645495241218576e+01 2.5793156261508091e+02
9 4.2491092905023471e+01 1.3072021692758040e+02 3.7829462692746256e+02
10 5.8690043458138007e+02 -5.2345223324260144e+02 -1.6697423161520402e+02
11 -4.0548553200170225e+01 -1.0751022519246836e+01 -6.5598562050775186e+01
12 1.0605382583151132e+02 -1.2015067638157343e+02 2.3646242017204663e+01
13 -9.5624178109512840e+01 7.8051254612166446e+01 1.0841939370686937e+01
14 -6.6611102165459215e+01 9.4489222311521761e+00 2.3486637060965521e+01
15 -5.5070532176868142e+01 2.8320939037640930e+01 8.0271735764091915e+01
16 5.2482147552248352e+02 -3.4781291266409153e+02 -1.2134244881209024e+03
17 -4.4901247139192253e+02 3.3811896569767225e+02 1.2424947717998630e+03
18 -4.7461836541915851e+01 -1.1119812968855497e+02 1.2434792821301285e+02
19 -1.5507117139923497e+02 3.3562381224711103e+01 -1.3561336271097147e+01
20 2.1026410894172201e+02 9.1088799850008940e+01 -8.9994878031051428e+01
21 -7.3540986790080272e+00 -4.0666051205998279e+00 1.0849022311932021e+02
22 -1.5958048220865899e+02 2.1347201816470964e+01 -4.2314333856649611e+01
23 1.7353983503860766e+02 1.3431032233629090e+00 -4.9650644605857359e+01
24 -7.5732096381198389e+01 -2.0163409889381214e+02 -8.0672450655028229e+01
25 -9.7954004446520742e+01 2.5260207836781959e+01 9.5988189689701770e+01
26 1.9140136416350640e+02 1.7797517193284955e+02 -1.4674989703590418e+01
27 -7.2554159134880464e+01 -9.7074109214580631e+01 -6.8739761097486507e+01
28 -9.5686975441521014e+01 2.6049307025671595e+00 7.8594177731605996e+01
29 1.8578631244940976e+02 1.1256539574022824e+02 -2.5430468167440296e+01
run_vdwl: 777.3635559161404
run_coul: -511.61056889302586
run_stress: ! |2-
2.1145384663553446e+03 1.6510668217739590e+03 4.1110613021748786e+03 -3.2034939216947475e+02 -7.5852028946707975e+01 7.0161836723009515e+02
run_forces: ! |2
1 -7.2481915554468316e+01 2.7873533962269897e+02 2.9736553162748010e+02
2 2.2530700136172547e+02 1.0251795242867284e+02 -1.9498348518123478e+02
3 -1.4502046592654210e+02 -3.8426825566001651e+02 -2.9882158301997504e+02
4 1.3879012832806696e+01 -3.6612695951538271e+01 8.3787745719906539e+01
5 -3.5315604779312473e+01 -7.2567908037413773e+01 4.5948158195046283e+01
6 -7.3601478244893099e+02 8.7822376057908912e+02 1.1931463023857750e+03
7 8.5593400194792167e+01 -3.5483999790439844e+02 -1.7156481613379353e+03
8 6.1948168094253568e+01 -4.1643096768243105e+01 2.6361985288349189e+02
9 4.0036362505006849e+01 1.2809297433027587e+02 3.6923325743788149e+02
10 5.8792334478759483e+02 -5.2488402370828601e+02 -1.6790948960744348e+02
11 -4.0425480882258505e+01 -1.0573799181622711e+01 -6.5100685016812548e+01
12 1.0668811367434198e+02 -1.1984628711151187e+02 2.3236152187612923e+01
13 -9.6048813773627344e+01 7.7952197357603239e+01 1.0809336270525087e+01
14 -6.6001202900526522e+01 9.5463761360826584e+00 2.3655784750123413e+01
15 -5.5540888390243040e+01 2.8029939249904579e+01 8.0279497327689711e+01
16 5.2432845997166748e+02 -3.4810507930928827e+02 -1.2129304514808082e+03
17 -4.4846812380300480e+02 3.3849380728322205e+02 1.2419360206198796e+03
18 -4.0126265216240299e+01 -1.0506049253576529e+02 1.2028433815007091e+02
19 -1.5557437978499408e+02 3.3044880263130914e+01 -1.3924100898964099e+01
20 2.0348791523589139e+02 8.5461816296489218e+01 -8.5572815975123476e+01
21 -7.2771091375000241e+00 -3.6711998323594579e+00 1.0752585156213770e+02
22 -1.5955253114000146e+02 2.1174506710846043e+01 -4.1695372723856913e+01
23 1.7341802372293813e+02 1.1262503605507654e+00 -4.9307971786681463e+01
24 -7.2786994107130170e+01 -2.0327342663988938e+02 -7.9187646703575908e+01
25 -1.0196471574644906e+02 2.5780707544351898e+01 9.4010233721469760e+01
26 1.9245596364740629e+02 1.7908559406841604e+02 -1.4186681320598032e+01
27 -7.1101164100672392e+01 -9.6772518105492182e+01 -6.8564001290184706e+01
28 -9.6556585391234933e+01 2.7540461843377990e+00 7.8263442932085326e+01
29 1.8519125705471143e+02 1.1209863233015392e+02 -2.5269059427981762e+01
...

96
unittest/force-styles/tests/mol-pair-lj_sf_dipole_sf.yaml Normal file
View File

@ -0,0 +1,96 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 20:27:05 2021
epsilon: 2e-14
skip_tests: single gpu
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/sf/dipole/sf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.dipole
pair_style: lj/sf/dipole/sf 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 2
natoms: 29
init_vdwl: 749.2633759833361
init_coul: -217.7767543539848
init_stress: ! |2-
2.3307105275824219e+03 1.8921784919073946e+03 4.3143552886045145e+03 -5.1717888760304368e+02 -1.7289838727974762e+02 7.0607232447937497e+02
init_forces: ! |2
1 -6.8103039103553144e+01 2.8778862154082498e+02 3.0598333226831829e+02
2 2.1952336496459932e+02 1.1643833719338330e+02 -1.9726975963868048e+02
3 -1.5974445996862306e+02 -3.8001194336338159e+02 -2.9677767461249147e+02
4 -6.2777682367372609e+00 -3.3143507895754816e+01 8.1020040494238430e+01
5 -5.1379437837923646e+01 -6.9099476429409023e+01 5.3040402232428697e+01
6 -7.7892402615511719e+02 8.8493877731707005e+02 1.2063996163601676e+03
7 9.3000586899588157e+01 -3.5906990969693118e+02 -1.7468150087847234e+03
8 8.6846265878755133e+01 -5.2764263908575401e+01 2.6302131630793338e+02
9 3.5959610475937126e+01 1.2911756626467115e+02 3.8936928039057244e+02
10 5.8513761567202016e+02 -5.3200952424358229e+02 -1.6587070527717438e+02
11 -4.7032470597262787e+01 -2.1718543141469965e+01 -7.0231444370360848e+01
12 1.3287235515664267e+02 -1.2120172572389244e+02 2.1763587679908113e+01
13 -7.7691060923393735e+01 7.6084565848279254e+01 8.8549530128208271e+00
14 -6.4615902859434996e+01 7.5964711355839807e+00 1.1139107171119367e+01
15 -4.2859729034814592e+01 3.3888993721189628e+01 7.8229135888456071e+01
16 5.1432034868049288e+02 -3.5897765347245490e+02 -1.2066866005063182e+03
17 -4.3488303272382689e+02 3.2926789598153533e+02 1.2525098799549635e+03
18 4.7676551609994586e+00 -2.6492769022611796e+01 -9.1019415782273768e+01
19 -6.5907740207137849e+01 1.0051282082846487e+02 9.6061159173386358e+01
20 7.7312452517807614e+01 -4.0282335324931580e+01 -7.3865439244729547e+00
21 9.7072453091424595e+00 -5.7984158968375610e+00 1.0701822320724706e+02
22 -1.6673016608317349e+02 1.5378757671170883e+01 -4.8154882780231830e+01
23 1.7376105499832110e+02 -2.4876013668085752e+00 -5.2485395047269890e+01
24 -5.8826520432613847e+01 -1.9724647943351388e+02 -7.5498123010225626e+01
25 -1.0743747013955485e+02 2.9047527651164682e+01 1.0167377674566907e+02
26 1.8855306479293733e+02 1.8132632405885457e+02 -9.1007743361203488e+00
27 -6.2881960946585536e+01 -1.0091483313808286e+02 -6.5049492394568205e+01
28 -1.0642245132509179e+02 7.1817894569033669e-01 7.7435015441815892e+01
29 1.7795561606760143e+02 1.0911414390035503e+02 -2.1173005864134293e+01
run_vdwl: 746.2626573093828
run_coul: -219.46521636718495
run_stress: ! |2-
2.3291910634059586e+03 1.8896338010219772e+03 4.2779066388693673e+03 -5.1763237780858333e+02 -1.7416362503874595e+02 7.0537625931221612e+02
run_forces: ! |2
1 -6.4584674657771515e+01 2.8983646384293615e+02 3.0202284109290724e+02
2 2.1618076189933106e+02 1.1427831457072568e+02 -1.9314116489125814e+02
3 -1.5993648092484190e+02 -3.7999586237374569e+02 -2.9655196386886252e+02
4 -6.3190175662096824e+00 -3.3105372597033458e+01 8.0903348979897856e+01
5 -5.1264538677538106e+01 -6.8915068550452332e+01 5.2853683811181462e+01
6 -7.7332667821630548e+02 8.7863758904167798e+02 1.1897625560660572e+03
7 9.2312901142593816e+01 -3.5612290923433949e+02 -1.7261053689357518e+03
8 8.2837099184303213e+01 -4.5668956744859727e+01 2.6883889894862114e+02
9 3.3465120697168985e+01 1.2643635928344169e+02 3.8015948150198676e+02
10 5.8616217794883767e+02 -5.3344932502539120e+02 -1.6682265133877738e+02
11 -4.6907551909313561e+01 -2.1532164076321582e+01 -6.9722764759532637e+01
12 1.3347317052854399e+02 -1.2087525356778710e+02 2.1354763126125746e+01
13 -7.8097978396802830e+01 7.5980741277055273e+01 8.8252035761426217e+00
14 -6.4011731230837015e+01 7.6839158928631601e+00 1.1312101922881329e+01
15 -4.3338634451079720e+01 3.3584440250128551e+01 7.8237801787523694e+01
16 5.1382857086338026e+02 -3.5926956845145241e+02 -1.2062099218451672e+03
17 -4.3434475776499738e+02 3.2965053889770934e+02 1.2519628687249585e+03
18 5.5497080568258799e+00 -2.7105130428183966e+01 -9.1619619877799437e+01
19 -6.5771871629638710e+01 1.0083384924106365e+02 9.6539204583481222e+01
20 7.6451566926835611e+01 -3.9992220622894031e+01 -7.2662980133099069e+00
21 9.7095514827038851e+00 -5.4249106470670174e+00 1.0598125111105223e+02
22 -1.6664515963177726e+02 1.5214225678316646e+01 -4.7460992600407494e+01
23 1.7365621602968167e+02 -2.6968949308459482e+00 -5.2141668046157378e+01
24 -5.5910478635751304e+01 -1.9887169761844189e+02 -7.4040013188840518e+01
25 -1.1139537409017143e+02 2.9555641441579397e+01 9.9720511455284168e+01
26 1.8958557210558467e+02 1.8242955167894382e+02 -8.6093955315153625e+00
27 -6.1570934346116388e+01 -1.0064681711132053e+02 -6.4927497667696230e+01
28 -1.0720564196929094e+02 8.4075286919278369e-01 7.7143138333351857e+01
29 1.7741908723265240e+02 1.0870976801450216e+02 -2.0998334456377012e+01
...