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add more tests for variants using long-range dispersion pair styles

This commit is contained in:
Axel Kohlmeyer 2020-08-22 22:55:15 -04:00
parent f18d0507b3
commit 3def826dbe
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GPG Key ID: D9B44E93BF0C375A
10 changed files with 927 additions and 114 deletions
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103
unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:40:37 202
epsilon: 2e-09
prerequisites: ! |
atom full
pair buck/long/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/long/coul/long cut long 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808172
init_coul: 225.821815126925
init_stress: ! |2-
2.6268452425769618e+02 2.4453034296967053e+02 4.2238505666906303e+02 -4.9838202342760418e+01 2.3794887708191212e+01 5.6299161015968693e+01
init_forces: ! |2
1 -1.4474037223079457e+00 3.7999183865453034e+01 4.9063402692498379e+01
2 2.3385018179518472e+01 1.6548231914415034e+01 -2.9130921709597132e+01
3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370619e+01
4 -4.2902698449218191e+00 1.1246083725774112e+00 -3.2386594179892856e+00
5 -1.8673395690321795e+00 -1.5566621157655762e+00 6.0081947200605752e+00
6 -6.9623879032280783e+01 7.3169301174687945e+01 6.3504461792907826e+01
7 2.4976052383701920e-02 -2.0564774352429865e+01 -1.2606741654717769e+02
8 1.1999204132552546e+00 -1.8702541375667467e+00 3.7422573588357807e+01
9 1.2011007394777417e+01 5.3887621673616604e+00 4.7397746849038590e+01
10 4.8240765271078928e+01 -6.2509801734119279e+01 -1.8154762092646045e+01
11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465965e+00
12 1.1614107033774024e+01 3.5496527510716414e+00 -2.2649460905190857e+00
13 4.3603055296190742e+00 -1.7673745770018574e+00 -2.5815702008392255e-01
14 -2.8755551194747806e+00 7.2403090110386059e-01 -4.7878686167359614e+00
15 2.4918583415812345e-01 4.4128459374226505e+00 6.2377876373979257e-01
16 4.0306843599015686e+01 -3.2805117791041916e+01 -8.8341496083771005e+01
17 -3.8536199265195123e+01 3.0773683317223295e+01 9.2201615614046048e+01
18 3.5425773688079076e-01 4.7680468970639582e+00 -7.8548098344622970e+00
19 1.9901672339942567e+00 -7.2127458892808693e-01 5.5218640044973135e+00
20 -2.9133512950138218e+00 -3.9874404871658311e+00 4.1253618631279911e+00
21 -8.8844116266297615e+00 -8.3728466486539990e+00 2.7527584224905251e+01
22 -1.5742524376274762e+01 -4.8230856186441260e+00 -2.1626092613857782e+01
23 2.4211616028772319e+01 1.3610517090014445e+01 -5.3978666004875366e+00
24 5.3555806194711355e+00 -2.4300719514690602e+01 1.3582566605825981e+01
25 -2.1457590669049722e+01 1.0103860336556327e+00 -1.7195992447430289e+01
26 1.5538192651088657e+01 2.3034564973883338e+01 2.9963400042574078e+00
27 4.6275296350353177e+00 -2.6304782126946186e+01 9.9375753439373451e+00
28 -2.3342785641579749e+01 7.6604241443883918e+00 -1.5178331872815008e+01
29 1.9107819420519260e+01 1.8640384533413357e+01 5.2191851174899631e+00
run_vdwl: 121.726025515065
run_coul: 226.519738503437
run_stress: ! |2-
2.3590204527232925e+02 2.1786393126646038e+02 3.4555759318888499e+02 -4.8490269243807141e+01 2.2044769313031111e+01 5.0730483761672573e+01
run_forces: ! |2
1 1.5698395725255674e+00 3.4705556898309830e+01 4.0148491866687003e+01
2 1.8094875652358759e+01 1.2213630078485194e+01 -2.2605062548525950e+01
3 -1.8970349974421204e+01 -4.2047722899416321e+01 -1.6680481083122142e+01
4 -4.0730430309457528e+00 1.1077146510796581e+00 -3.1425822003985973e+00
5 -1.7469087373654002e+00 -1.3413009601224968e+00 5.6286880883787296e+00
6 -5.9373579553237860e+01 6.0904871315189993e+01 4.0745560815144955e+01
7 9.5244057493357359e-01 -1.6629783568045990e+01 -9.4751671277804491e+01
8 -5.2492178373691460e-02 8.2699339057486687e-01 3.5936464226984853e+01
9 1.0123263972386873e+01 2.3916817645843178e+00 3.8071793104925952e+01
10 4.2031045095599445e+01 -5.5269901976988372e+01 -1.7617529134712779e+01
11 -2.0952561898940183e+00 -1.6935815390946380e+00 -5.1512427397552827e+00
12 1.1255682986610852e+01 3.5014143175130528e+00 -2.7019794585819299e+00
13 4.1367916699665317e+00 -1.6074665893708475e+00 -2.5938631878569440e-01
14 -2.7211635378819987e+00 6.2995917240926580e-01 -4.1812665894137560e+00
15 1.3850219876212885e-01 4.3143675373140438e+00 6.6656278185689333e-01
16 3.2834764837529349e+01 -2.8386832139907472e+01 -6.7144586519238231e+01
17 -3.0854759910701400e+01 2.6148951816432497e+01 7.1307049881498230e+01
18 -2.1756807799839875e-01 4.3443600520467207e+00 -7.4141279833337226e+00
19 2.4152971434356703e+00 -4.3993293029159058e-01 5.6618008951619156e+00
20 -2.8256323844508984e+00 -3.8503505970848475e+00 3.6226831451184780e+00
21 -7.7979007642415299e+00 -6.3680923555356372e+00 2.2973695774273409e+01
22 -1.3550747679201205e+01 -4.3873029016943530e+00 -1.8044475303852884e+01
23 2.0908983051842547e+01 1.1185886498098528e+01 -4.3920068262594558e+00
24 6.0257564312999286e+00 -2.1770275627355794e+01 1.2877121314067722e+01
25 -2.0654126913428435e+01 6.5561692975690367e-01 -1.6655661388994940e+01
26 1.4031287466748058e+01 2.0860799256575362e+01 3.1333900079652808e+00
27 4.0575741331511441e+00 -2.1951936355694329e+01 7.9047074667543722e+00
28 -1.9856066053289229e+01 6.2812958827502268e+00 -1.2673997852836854e+01
29 1.6213490198280603e+01 1.5671380879482198e+01 4.7380478567989348e+00
...

104
unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:13:59 202
epsilon: 2e-09
prerequisites: ! |
atom full
pair buck/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/long/coul/long long long 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.844978555225
init_coul: 225.821815126925
init_stress: ! |2-
2.6272115353924420e+02 2.4458745265633888e+02 4.2242971700722717e+02 -4.9851077226985659e+01 2.3789370689053712e+01 5.6295145616802088e+01
init_forces: ! |2
1 -1.4505626037598716e+00 3.8004147181095746e+01 4.9065031149717804e+01
2 2.3385004350363623e+01 1.6548373059266599e+01 -2.9130977758076160e+01
3 -1.9512020672775265e+01 -5.0838221307680186e+01 -2.0151693397419081e+01
4 -4.2904209887533842e+00 1.1246498927859521e+00 -3.2387274227146063e+00
5 -1.8674710687203737e+00 -1.5566491093593153e+00 6.0082553408991988e+00
6 -6.9625355109282424e+01 7.3169399827953285e+01 6.3503698038580929e+01
7 2.2868387354607268e-02 -2.0565222802705840e+01 -1.2607143807791246e+02
8 1.1996681333273793e+00 -1.8715118413785594e+00 3.7423149479050302e+01
9 1.2011042862918044e+01 5.3887311216312375e+00 4.7397824040685521e+01
10 4.8241808354062698e+01 -6.2511419249847641e+01 -1.8155088100635353e+01
11 -2.0864824072580990e+00 -1.9912626676072076e+00 -5.4830251303318533e+00
12 1.1616736273499749e+01 3.5495697969553270e+00 -2.2660037782255715e+00
13 4.3604501549080776e+00 -1.7673671000610207e+00 -2.5819547530012105e-01
14 -2.8754771035335445e+00 7.2404590880037734e-01 -4.7880074885987609e+00
15 2.4933085474031463e-01 4.4129068754666410e+00 6.2372602290618939e-01
16 4.0308375459353250e+01 -3.2807273817104949e+01 -8.8340521150460305e+01
17 -3.8534551008762733e+01 3.0771085173571883e+01 9.2205189694900810e+01
18 3.5576858759214958e-01 4.7710863654728559e+00 -7.8576980464312012e+00
19 1.9901899970908770e+00 -7.2120494774927324e-01 5.5217488427780914e+00
20 -2.9133095916068035e+00 -3.9873825487281436e+00 4.1252912739113263e+00
21 -8.8829720357618331e+00 -8.3744024885118051e+00 2.7526234045384967e+01
22 -1.5742514391908522e+01 -4.8231234673740637e+00 -2.1626154414070808e+01
23 2.4211676289044206e+01 1.3610504586432981e+01 -5.3979045459401744e+00
24 5.3565422527413071e+00 -2.4298981872435522e+01 1.3585253853560943e+01
25 -2.1457575287603696e+01 1.0104637707724495e+00 -1.7195902082823135e+01
26 1.5538242811308470e+01 2.3034633531429442e+01 2.9964006799619058e+00
27 4.6260665022831926e+00 -2.6306305097421209e+01 9.9386139962010169e+00
28 -2.3342848199929932e+01 7.6603913255098890e+00 -1.5178322120309636e+01
29 1.9107789199068538e+01 1.8640339900820063e+01 5.2192425307102530e+00
run_vdwl: 121.820825901609
run_coul: 226.519747770181
run_stress: ! |2-
2.3593829017644876e+02 2.1792044162360438e+02 3.4560175301048969e+02 -4.8502992604961904e+01 2.2039232760362367e+01 5.0726500806511929e+01
run_forces: ! |2
1 1.5666349308748257e+00 3.4710342742354641e+01 4.0150016936063771e+01
2 1.8094852325517561e+01 1.2213722025257505e+01 -2.2605094936489639e+01
3 -1.8972764030069886e+01 -4.2046442566512148e+01 -1.6680119363391821e+01
4 -4.0732081623735210e+00 1.1077591111378640e+00 -3.1426639915212573e+00
5 -1.7470376120241193e+00 -1.3412894299953042e+00 5.6287510804214440e+00
6 -5.9374890020083242e+01 6.0904798391126072e+01 4.0744679719207113e+01
7 9.5034995701770009e-01 -1.6630190440089113e+01 -9.4755384658126189e+01
8 -5.2837337094888845e-02 8.2576795840735340e-01 3.5936873175859219e+01
9 1.0123301399189680e+01 2.3916604961995334e+00 3.8071865572717144e+01
10 4.2032036605899663e+01 -5.5271385693424492e+01 -1.7617826796410039e+01
11 -2.0952498098944980e+00 -1.6936833902275663e+00 -5.1513369730147245e+00
12 1.1258237998299577e+01 3.5013284075330748e+00 -2.7030140093994710e+00
13 4.1369568794483298e+00 -1.6074660976695168e+00 -2.5942402457912178e-01
14 -2.7210873224773366e+00 6.2997283112559455e-01 -4.1814031805656784e+00
15 1.3864549458477479e-01 4.3144198177742474e+00 6.6650912032449383e-01
16 3.2836210041505360e+01 -2.8388917370840122e+01 -6.7143474917156894e+01
17 -3.0853057250678230e+01 2.6146329698133453e+01 7.1310455819000708e+01
18 -2.1605111154692405e-01 4.3473938615434999e+00 -7.4170088346486720e+00
19 2.4153215863143864e+00 -4.3985844504479843e-01 5.6616775835399764e+00
20 -2.8256043612795856e+00 -3.8503050803195893e+00 3.6226183691002083e+00
21 -7.7964609920424381e+00 -6.3696771485886652e+00 2.2972351459771641e+01
22 -1.3550751703342016e+01 -4.3873374702386210e+00 -1.8044545105391247e+01
23 2.0909059758580067e+01 1.1185892672463510e+01 -4.3920460169748559e+00
24 6.0266165085563976e+00 -2.1768589638868864e+01 1.2879762890287099e+01
25 -2.0654046611647885e+01 6.5567897851752432e-01 -1.6655521932647208e+01
26 1.4031376620563028e+01 2.0860933229015561e+01 3.1334455018104905e+00
27 4.0561476968538468e+00 -2.1953415255215369e+01 7.9057583604740760e+00
28 -1.9856121995401349e+01 6.2812691494221520e+00 -1.2673991869655868e+01
29 1.6213420516750695e+01 1.5671288657022597e+01 4.7380910213953102e+00
...

98
unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:51:24 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table/disp 0
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long off 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: 749.373800441949
init_coul: 0
init_stress: ! |2-
2.1794381361227847e+03 2.1989774840427094e+03 4.6654633746826312e+03 -7.5958387064933254e+02 2.4743497068166821e+01 6.6651487411200151e+02
init_forces: ! |2
1 -2.3337909172249933e+01 2.6995277662718200e+02 3.3273060820109373e+02
2 1.5828552646766067e+02 1.3025029081705716e+02 -1.8629690390747203e+02
3 -1.3529265986876069e+02 -3.8704154994753128e+02 -1.4568935592890898e+02
4 -7.8713263629426660e+00 2.1351114170220513e+00 -5.5955506895296718e+00
5 -2.5178642564350207e+00 -4.0521323902744308e+00 1.2152790996562628e+01
6 -8.3190876839626185e+02 9.6394179484290805e+02 1.1509090561603070e+03
7 5.8200400824213503e+01 -3.3609077741879764e+02 -1.7179683537120463e+03
8 1.4451356511697733e+02 -1.0927655957419289e+02 3.9990676707764408e+02
9 7.9156996102301804e+01 8.5272965315569124e+01 3.5032186769241565e+02
10 5.3119024475723040e+02 -6.1041222359450956e+02 -1.8355919329004368e+02
11 -2.3530009298654013e+00 -5.9079071875320412e+00 -9.6591978445356794e+00
12 1.7530918212173905e+01 1.0633001009447074e+01 -7.9269535978740695e+00
13 8.0988483275382901e+00 -3.2097981060158460e+00 -1.4901913823408430e-01
14 -3.3851602826722700e+00 6.8638333901697834e-01 -8.7509182003502701e+00
15 -2.0434208928962025e-01 8.4847039593685558e+00 3.0130859506082452e+00
16 4.6326550704168022e+02 -3.3088039086238530e+02 -1.1893016218722667e+03
17 -4.5334086294319104e+02 3.1553926299825940e+02 1.2058474547628798e+03
18 -1.6701423429373786e-02 -2.9053821928417926e-02 2.6868864995710166e-02
19 3.5105626492089510e-04 -1.3932327103187588e-04 1.5776173871471617e-03
20 -9.3782290819926129e-04 -9.3783157665147513e-04 2.6790958588311821e-04
21 -7.1564098969561499e+01 -8.1617942516228155e+01 2.2589378768120048e+02
22 -1.0808839336641709e+02 -2.6193853729760022e+01 -1.6957921711074977e+02
23 1.7964472491220030e+02 1.0782100927636041e+02 -5.6305867147250893e+01
24 3.6592799317562836e+01 -2.1181348907140742e+02 1.1218691549601272e+02
25 -1.4851493867543326e+02 2.3907240723383875e+01 -1.2485627739317191e+02
26 1.1191141861207664e+02 1.8789793252952484e+02 1.2650230084948744e+01
27 5.1808319664002056e+01 -2.2705686796460878e+02 9.0850639433566855e+01
28 -1.8041324502064901e+02 7.7534032022981322e+01 -1.2206961052936214e+02
29 1.2861058916818402e+02 1.4952711846193802e+02 3.1216122432587827e+01
run_vdwl: 146.274336045943
run_coul: 0
run_stress: ! |2-
6.2612940858666786e+02 6.7194041553066359e+02 4.8491203168600907e+02 -3.1996539109718168e+02 -2.8461924805315942e+01 1.2291631216125924e+02
run_forces: ! |2
1 1.2959444194738845e+01 8.0898657781884836e+01 6.0325084614883416e+01
2 1.8550175209963768e+01 1.4016344275214038e+01 -2.2757540152374148e+01
3 -2.4823858542693634e+02 1.0508823543408165e+02 8.6171981312581735e+01
4 -8.6009635382922092e+00 3.1744963675682092e+00 -6.2093700605490287e+00
5 -1.7310166722161666e+00 -2.5575649257863291e+00 1.0273556182888123e+01
6 1.1683023651623166e+02 -9.8725175789905080e+01 -1.4208699506900228e+02
7 3.8012668079406629e+00 -1.0705658909259578e+01 -4.2405641385391803e+01
8 -1.9936207186723550e+01 1.9884969056476368e+01 5.5348739481022683e+01
9 1.1205857996363660e+01 1.3198889372191456e+01 4.9879908126077417e+01
10 6.4813933039033500e+01 -7.6376996513659606e+01 -7.5660201231994151e+01
11 -6.2988735276650250e+00 -8.0953930898506492e+00 -1.6391554679785166e+01
12 1.4372880910920143e+01 1.2193137383094831e+01 -8.2541733867590636e+00
13 7.3379802062643069e+00 -2.7955143739745485e+00 -1.0304519348193049e-01
14 -2.7951413222466086e+00 4.3890905663444740e-01 -7.1102884788721745e+00
15 -3.9760226178493857e-01 8.1106630333311713e+00 3.0710276619837260e+00
16 5.2789368835854596e+01 -6.7736228403319828e+01 1.5089237177921778e+01
17 -1.4630960101266135e+01 1.0010612922715861e+01 4.0805291250567549e+01
18 -1.5924442862563063e-02 -2.7304351418597654e-02 2.5570260244284840e-02
19 2.8731962520741353e-04 -1.4554852984096180e-04 1.5107946033024373e-03
20 -8.2455683493138537e-04 -8.3306875079146043e-04 2.6070403093194841e-04
21 -9.9339560550336277e+00 -1.2020250112213802e+01 3.8869124159616057e+01
22 -1.8317783646564060e+01 -4.4400391077958137e+00 -2.9440731934380462e+01
23 2.8242619540411720e+01 1.6470760764061239e+01 -9.4180585767606804e+00
24 1.2414476508929853e+01 -3.6421089095847393e+01 2.3798463813179126e+01
25 -3.0031215500644425e+01 5.3797110538284896e+00 -2.5778173574848172e+01
26 1.7604893833924972e+01 3.1032456854172594e+01 1.9587231049711544e+00
27 3.4705701804029294e+00 -3.8997340262787105e+01 1.1704660044327099e+01
28 -2.5472565911683386e+01 1.1754653690855724e+01 -1.7174771794465958e+01
29 2.2007629050148079e+01 2.7247036506988046e+01 5.4674068297666185e+00
...

98
unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:30:48 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/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: 749.23722617441
init_coul: 225.821815126925
init_stress: ! |2-
2.1566096102905221e+03 2.1560522619501485e+03 4.6266534799074107e+03 -7.5506792664852833e+02 1.8227392498786724e+01 6.7620047095233224e+02
init_forces: ! |2
1 -2.0618462763941597e+01 2.6955824557331817e+02 3.3303971969628577e+02
2 1.5804320290259730e+02 1.2736070680044999e+02 -1.8761875322370290e+02
3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02
4 -7.9523001611903004e+00 2.1529958675030314e+00 -5.8368703457146163e+00
5 -3.0582326251525678e+00 -3.3883809187242973e+00 1.2083017854050965e+01
6 -8.3040738820822730e+02 9.6005828042359281e+02 1.1483437825765977e+03
7 5.8120185166710627e+01 -3.3519870126974780e+02 -1.7141420770646753e+03
8 1.4294529110557434e+02 -1.0473948537024819e+02 4.0227440364265198e+02
9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02
10 5.3094587078352743e+02 -6.1005663210778187e+02 -1.8379407345475144e+02
11 -3.2540499141649781e+00 -4.8802394286887329e+00 -1.0222975736126040e+01
12 2.0387995352464149e+01 1.0150732333668609e+01 -6.4963658198523673e+00
13 8.0249443601010526e+00 -3.2177034494059376e+00 -3.2677700468242465e-01
14 -4.4397845432063843e+00 1.0429791239998423e+00 -8.8467682628524411e+00
15 1.4977268342910144e-01 8.2844605613269025e+00 2.0022126568305461e+00
16 4.6252785745102705e+02 -3.3138888536570056e+02 -1.1873830399415440e+03
17 -4.5576456304060503e+02 3.2171257028674961e+02 1.1992024569249218e+03
18 3.5422516456607134e-01 4.7664525690678019e+00 -7.8521647968499186e+00
19 1.9902251287219574e+00 -7.2137757102175049e-01 5.5223639838180745e+00
20 -2.9136075741134171e+00 -3.9877101082545678e+00 4.1254812365563014e+00
21 -6.9665137396438126e+01 -7.7245616766991660e+01 2.1699117009298575e+02
22 -1.0627535437497886e+02 -2.6762752151475251e+01 -1.6366208350109019e+02
23 1.7552271103327649e+02 1.0442578541745208e+02 -5.2822837143660387e+01
24 3.5023962544067153e+01 -2.0265340222862500e+02 1.0716472334679624e+02
25 -1.4546285129442887e+02 2.0973097297530703e+01 -1.2144543956242964e+02
26 1.0987370116457645e+02 1.8142218106460942e+02 1.3660134709697306e+01
27 4.9789358000243837e+01 -2.1702160604151149e+02 8.7170422564672975e+01
28 -1.7608383951257386e+02 7.3301743321101753e+01 -1.1852450102612138e+02
29 1.2668894747540404e+02 1.4371756954645076e+02 3.1331335682136437e+01
run_vdwl: 146.969932845685
run_coul: 231.547223819221
run_stress: ! |2-
6.0915003500707246e+02 6.3099734489395087e+02 4.5850631347176477e+02 -3.1002781778199557e+02 -2.9989785213832896e+01 1.3053414139517670e+02
run_forces: ! |2
1 1.5318919850572801e+01 7.9282401393560932e+01 6.1573406079985290e+01
2 1.9396976103452584e+01 1.2345009578188996e+01 -2.5332936381019135e+01
3 -2.4626010838248081e+02 1.0353987453079895e+02 8.5144848064076541e+01
4 -8.8799790196154138e+00 3.3241582453182845e+00 -6.4497295145390598e+00
5 -2.3921298369027224e+00 -1.8640446027230397e+00 1.0409771237667691e+01
6 1.1514350774120571e+02 -9.9343273705726460e+01 -1.4128643713842411e+02
7 4.4121943913120516e+00 -1.0659283246845636e+01 -4.1672997953406181e+01
8 -1.9867783268324125e+01 2.2748959518231153e+01 5.6456512822888591e+01
9 1.3497118196591618e+01 6.1641778280888824e+00 5.3035388456119442e+01
10 6.4064118589590649e+01 -7.5531391512657834e+01 -7.5546937349480942e+01
11 -7.3191394313774030e+00 -6.8855181594816681e+00 -1.7097024407609805e+01
12 1.7332128235292796e+01 1.1587338382628550e+01 -6.6950974554233973e+00
13 7.3167736710828635e+00 -2.7360217555016586e+00 -4.0451132381702737e-01
14 -4.2029786654038350e+00 8.3858585765595717e-01 -7.1469688262826487e+00
15 -2.3374818519103108e-01 7.7706237191767675e+00 2.0011105405761818e+00
16 5.2778367300681317e+01 -6.8528214427924524e+01 1.3739542066296099e+01
17 -1.8300842492788753e+01 1.7606322050821845e+01 3.7169239078137288e+01
18 -6.3726923555036208e-01 4.7973251807363990e+00 -6.5668081899777047e+00
19 2.4125111059935440e+00 -8.7925981492706007e-01 5.4232992638105015e+00
20 -2.7248803445351695e+00 -3.8904686920603009e+00 3.4619755015532716e+00
21 -9.8190589026954900e+00 -9.2646568261250746e+00 3.5602732479020787e+01
22 -1.7981862279708125e+01 -5.1466131620539555e+00 -2.7099137281623833e+01
23 2.7159817699916161e+01 1.5032332828113880e+01 -7.6944563510728345e+00
24 1.1638953097463874e+01 -3.2222663983679347e+01 2.1229971509788818e+01
25 -2.9814603307050636e+01 3.4701648992084255e+00 -2.4986494993856571e+01
26 1.7326614420233994e+01 2.8422694630059933e+01 2.8029958169551832e+00
27 2.2656453938689189e+00 -3.4112795985711863e+01 1.0080919795658197e+01
28 -2.4164736062669146e+01 9.4962417865107440e+00 -1.5922775191014150e+01
29 2.2535473617034121e+01 2.4637995446318744e+01 5.7705996450135064e+00
...

104
unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:37:29 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style pppm/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long cut long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670383161597
init_coul: 220.904555359383
init_stress: ! |2-
1.4179908002675882e+03 1.6981521472771326e+03 3.8247898365498659e+03 -1.0685165973996448e+03 -2.2301723469314513e+02 7.0678972133134005e+02
init_forces: ! |2
1 1.3731384428493121e+02 3.9920027854840788e+02 1.4671535403601735e+02
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 -1.4543663403399538e+02 -3.8854700044105402e+02 -1.3922266457674951e+02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
6 -8.3044669697571749e+02 9.6003930443804506e+02 1.1483694854778573e+03
7 5.8135895738828353e+01 -3.3519692236360061e+02 -1.7141558378818361e+03
8 2.2222305975187425e+02 -1.9487727502660317e+01 7.5254098660516138e+02
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
10 5.2854808750532732e+02 -6.1591056046926769e+02 -1.9340282225226667e+02
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.4920347090319872e+01 1.6044703403776552e+01 -1.2382381138510290e+01
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
16 4.6235900379292792e+02 -3.3129451959604171e+02 -1.1872104846434020e+03
17 -4.5562419584375374e+02 3.2174933377566862e+02 1.1991777288967189e+03
18 3.5327038190601812e-01 4.7616027705645063e+00 -7.8715620952516669e+00
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
21 1.5193592132463731e+00 3.2144198763444232e+00 -6.7582252673322509e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
24 -1.0905447268336348e+00 6.8024490705444629e+00 -3.6841665762708757e+00
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
27 -1.5292288824966405e+00 7.3670370809055621e+00 -2.7248017347638225e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
run_vdwl: 102.179240398644
run_coul: 221.720424546992
run_stress: ! |2-
3.9536843184623058e+02 4.7478735082143146e+02 2.6697778872541829e+02 -3.2473557133602441e+02 -9.3384532451696145e+01 1.1447113381864791e+02
run_forces: ! |2
1 3.2379540774112940e+01 8.3517527414743427e+01 3.0446322576408370e+01
2 -2.6293126959640789e-01 -1.8753551336903787e+00 -6.6074949251544501e-01
3 -2.3593857243623478e+02 9.7836073928631833e+01 8.4490011242546615e+01
4 -3.7637774235278060e-01 1.4515275288094828e-01 -2.8559910145119410e-01
5 -6.8204117190800306e-01 6.2446578533889874e-01 2.7378988248683184e-01
6 1.0933365729165328e+02 -9.6549045037005087e+01 -1.2841653298209610e+02
7 4.9593737826049953e+00 -1.0982207225663634e+01 -4.0074345311087718e+01
8 -1.6165014052241138e+00 3.2404345058645852e+01 1.0398184289445261e+02
9 1.3998347047175768e+00 -6.8051250780067472e+00 5.7998397476985875e-01
10 3.9959095982478154e+01 -6.7059878898971292e+01 -8.8447803032655671e+01
11 -1.0802301059782982e+00 1.1219888940584297e+00 -8.4425239997392743e-01
12 2.0545804720403741e+01 1.6756506821178750e+01 -1.0147383979092723e+01
13 -4.0343321874813348e-02 1.7788265176798995e-01 -2.9853594465807470e-01
14 -1.3513516710629263e+00 4.4595934938156750e-01 -2.6265884551665269e-01
15 3.1593487998441483e-01 -2.5515183537208080e-01 -1.0797891014048080e+00
16 5.1256244569865025e+01 -6.6172009677024647e+01 1.2070939136664387e+01
17 -1.7692907416727870e+01 1.6463320315378233e+01 3.6795640394681179e+01
18 -1.6194696510616974e-01 4.5570017780853052e+00 -7.3322970257924407e+00
19 2.3514102714689615e+00 -7.5578860560606387e-01 5.6642936508687214e+00
20 -2.8597552719569386e+00 -3.9142546520933768e+00 3.6472607860602464e+00
21 1.4156882123083809e+00 3.1994560956847562e+00 -6.4435678999424217e+00
22 4.7559025720967556e+00 1.1887804903972874e+00 5.7934257053883416e+00
23 -6.5791547151845498e+00 -3.9974753494116477e+00 1.1725336611476698e+00
24 -1.2476216693532436e+00 7.0412609028878910e+00 -3.7704984044487455e+00
25 5.3901883576076450e+00 -3.4508321180203627e-01 4.2395901334590524e+00
26 -4.6303654307411399e+00 -6.8134281037859301e+00 -1.0346808880595877e+00
27 -1.8378768075421317e+00 7.4880775093473533e+00 -2.6847264242122688e+00
28 6.6966633089203391e+00 -2.2313684816363604e+00 4.2842114180410844e+00
29 -4.4013620273780845e+00 -5.2116284583392112e+00 -1.6564246240672249e+00
...

99
unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:39 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/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: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.373800357348
init_coul: 225.821815126925
init_stress: ! |2-
2.1566620275856822e+03 2.1561339778667862e+03 4.6267173805218372e+03 -7.5508635107482382e+02 1.8219496068776014e+01 6.7619472637775823e+02
init_forces: ! |2
1 -2.0622981662071613e+01 2.6956534606014867e+02 3.3304204939219869e+02
2 1.5804318306597202e+02 1.2736090918199255e+02 -1.8761883354200975e+02
3 -1.3527896609256092e+02 -3.8712541326981932e+02 -1.4567430734293413e+02
4 -7.9525168534384170e+00 2.1530554219646421e+00 -5.8369678166690724e+00
5 -3.0584211532224148e+00 -3.3883622377471094e+00 1.2083104791023796e+01
6 -8.3040950102297984e+02 9.6005842181326307e+02 1.1483426895221698e+03
7 5.8117169950282843e+01 -3.3519934248182761e+02 -1.7141478300599165e+03
8 1.4294492974603324e+02 -1.0474128440577337e+02 4.0227522780613583e+02
9 8.0782715620397013e+01 7.9461644907824052e+01 3.5173834826917744e+02
10 5.3094736342439148e+02 -6.1005894716644502e+02 -1.8379453986431167e+02
11 -3.2540351180137450e+00 -4.8803826061744875e+00 -1.0223101182720621e+01
12 2.0391758280214137e+01 1.0150613757002871e+01 -6.4978795717582267e+00
13 8.0251517291330980e+00 -3.2176927286056829e+00 -3.2683214404384525e-01
14 -4.4396726972086293e+00 1.0430006503374387e+00 -8.8469673759032563e+00
15 1.4998058560353381e-01 8.2845479681027587e+00 2.0021370655775867e+00
16 4.6253004977476735e+02 -3.3139197130038559e+02 -1.1873816442572254e+03
17 -4.5576220537853823e+02 3.2170885360746814e+02 1.1992075701093884e+03
18 3.5638637071491824e-01 4.7708007691014034e+00 -7.8562964234383275e+00
19 1.9902577542102526e+00 -7.2127770799709612e-01 5.5221988759642180e+00
20 -2.9135477887388945e+00 -3.9876270213785152e+00 4.1253800364083837e+00
21 -6.9663077725725273e+01 -7.7247842899292053e+01 2.1698923836759030e+02
22 -1.0627534004503912e+02 -2.6762806432144497e+01 -1.6366217211365458e+02
23 1.7552279743783276e+02 1.0442576746936786e+02 -5.2822891559263937e+01
24 3.5025338224005949e+01 -2.0265091632393896e+02 1.0716856781058712e+02
25 -1.4546282924824979e+02 2.0973208750642989e+01 -1.2144531001165997e+02
26 1.0987377306151753e+02 1.8142227934421010e+02 1.3660221691825502e+01
27 4.9787264831993880e+01 -2.1702378492854734e+02 8.7171908557137229e+01
28 -1.7608392920068218e+02 7.3301696261216364e+01 -1.1852448703330357e+02
29 1.2668890412939926e+02 1.4371750554743343e+02 3.1331418003628617e+01
run_vdwl: 147.102426694524
run_coul: 231.547234871665
run_stress: ! |2-
6.0919946201421988e+02 6.3107486633797907e+02 4.5857020422771228e+02 -3.1004410289258726e+02 -2.9997162347755431e+01 1.3052869362890030e+02
run_forces: ! |2
1 1.5314341205678486e+01 7.9288642490784369e+01 6.1575316271714996e+01
2 1.9396919695303119e+01 1.2345122420340662e+01 -2.5332949177150759e+01
3 -2.4626133682135156e+02 1.0354031953861355e+02 8.5144438448546651e+01
4 -8.8802510400027757e+00 3.3242343941129051e+00 -6.4498821695174051e+00
5 -2.3923102678705463e+00 -1.8640351082303857e+00 1.0409864216935313e+01
6 1.1513973578816243e+02 -9.9341683946117257e+01 -1.4128602776413862e+02
7 4.4093102526473835e+00 -1.0659981388734394e+01 -4.1678753369598915e+01
8 -1.9868178149055055e+01 2.2747136541665622e+01 5.6457133898202095e+01
9 1.3497169875038249e+01 6.1641440267915044e+00 5.3035466619223691e+01
10 6.4065571996948023e+01 -7.5533401579373077e+01 -7.5547052764835286e+01
11 -7.3191434942599534e+00 -6.8856558572360669e+00 -1.7097167936812113e+01
12 1.7335578038078207e+01 1.1587192649732790e+01 -6.6964876090846452e+00
13 7.3170467155828272e+00 -2.7360333230130927e+00 -4.0456573322628303e-01
14 -4.2028744833248162e+00 8.3860844630055698e-01 -7.1471584120941243e+00
15 -2.3354898897002949e-01 7.7706845408805894e+00 2.0010266047280063e+00
16 5.2780269298568335e+01 -6.8530907103753592e+01 1.3740476761760695e+01
17 -1.8298627906569415e+01 1.7602799822808429e+01 3.7174317049593419e+01
18 -6.3511706684870328e-01 4.8016019623842849e+00 -6.5708473263134044e+00
19 2.4125453719401606e+00 -8.7915573566205618e-01 5.4231247570072538e+00
20 -2.7248412430551321e+00 -3.8904055215701314e+00 3.4618835711051537e+00
21 -9.8169830034493941e+00 -9.2669725639388130e+00 3.5600822975931536e+01
22 -1.7981884126072515e+01 -5.1466604416467439e+00 -2.7099256235688927e+01
23 2.7159949532535283e+01 1.5032360511224208e+01 -7.6945205389021263e+00
24 1.1640105316120435e+01 -3.2220309671551597e+01 2.1233691209615991e+01
25 -2.9814417745628266e+01 3.4702385031723315e+00 -2.4986236145968000e+01
26 1.7326774130667435e+01 2.8422945634017008e+01 2.8030693229220005e+00
27 2.2636828242526583e+00 -3.4114834877109693e+01 1.0082389585491104e+01
28 -2.4164812532041658e+01 9.4962047236856133e+00 -1.5922767590329363e+01
29 2.2535326826976828e+01 2.4637800911422538e+01 5.7706514808820266e+00
...

98
unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:52:08 202
epsilon: 2.0e-08
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long off 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: 749.373800357348
init_coul: 0
init_stress: ! |2-
2.1794381359454856e+03 2.1989774838936992e+03 4.6654633745006640e+03 -7.5958387065313900e+02 2.4743497109181568e+01 6.6651487416349380e+02
init_forces: ! |2
1 -2.3337909172660552e+01 2.6995277662274208e+02 3.3273060820212879e+02
2 1.5828552646761383e+02 1.3025029081691127e+02 -1.8629690390745836e+02
3 -1.3529265982472091e+02 -3.8704154999260845e+02 -1.4568935595816552e+02
4 -7.8713263628215326e+00 2.1351114169968111e+00 -5.5955506894836944e+00
5 -2.5178642547974577e+00 -4.0521323870840984e+00 1.2152790994956625e+01
6 -8.3190876843522824e+02 9.6394179488355849e+02 1.1509090561880168e+03
7 5.8200400849736639e+01 -3.3609077743260366e+02 -1.7179683536540094e+03
8 1.4451356510339352e+02 -1.0927655956042940e+02 3.9990676701677819e+02
9 7.9156996102213654e+01 8.5272965315447763e+01 3.5032186769183011e+02
10 5.3119024483193323e+02 -6.1041222352448358e+02 -1.8355919333588054e+02
11 -2.3530009304059547e+00 -5.9079071850446443e+00 -9.6591978422560238e+00
12 1.7530918125109398e+01 1.0633000938016744e+01 -7.9269535422944761e+00
13 8.0988483271033278e+00 -3.2097981061314753e+00 -1.4901913807529749e-01
14 -3.3851602831240966e+00 6.8638333858747647e-01 -8.7509181993346044e+00
15 -2.0434208971164095e-01 8.4847039590770699e+00 3.0130859507311012e+00
16 4.6326550703935260e+02 -3.3088039085831980e+02 -1.1893016218763403e+03
17 -4.5334086294427368e+02 3.1553926300047175e+02 1.2058474547589124e+03
18 -1.6701423721309835e-02 -2.9053822459326438e-02 2.6868865557970214e-02
19 3.5105628777967865e-04 -1.3932325746168392e-04 1.5776174113597001e-03
20 -9.3782293717701074e-04 -9.3783160253772791e-04 2.6790958260332982e-04
21 -7.1564098969661572e+01 -8.1617942516126149e+01 2.2589378768131240e+02
22 -1.0808839336637172e+02 -2.6193853729736823e+01 -1.6957921711072794e+02
23 1.7964472491215233e+02 1.0782100927634026e+02 -5.6305867147269545e+01
24 3.6592799317317727e+01 -2.1181348907153307e+02 1.1218691549562080e+02
25 -1.4851493867544147e+02 2.3907240723379402e+01 -1.2485627739321988e+02
26 1.1191141861204690e+02 1.8789793252950693e+02 1.2650230084931401e+01
27 5.1808319664078056e+01 -2.2705686796453989e+02 9.0850639433523526e+01
28 -1.8041324502061397e+02 7.7534032022992875e+01 -1.2206961052934710e+02
29 1.2861058916815250e+02 1.4952711846193120e+02 3.1216122432569136e+01
run_vdwl: 146.274335893558
run_coul: 0
run_stress: ! |2-
6.2612940829357342e+02 6.7194041520958228e+02 4.8491203145001367e+02 -3.1996539092594355e+02 -2.8461924774289425e+01 1.2291631209662745e+02
run_forces: ! |2
1 1.2959444179898764e+01 8.0898657729742709e+01 6.0325084589735106e+01
2 1.8550175207515242e+01 1.4016344273823519e+01 -2.2757540148832035e+01
3 -2.4823858541661636e+02 1.0508823550185259e+02 8.6171981341141617e+01
4 -8.6009635351279385e+00 3.1744963674267583e+00 -6.2093700583047982e+00
5 -1.7310166723102316e+00 -2.5575649261036912e+00 1.0273556182687628e+01
6 1.1683023663322314e+02 -9.8725175915846080e+01 -1.4208699510986790e+02
7 3.8012667991063935e+00 -1.0705658885469246e+01 -4.2405641297857031e+01
8 -1.9936207146662344e+01 1.9884969005876030e+01 5.5348739365179455e+01
9 1.1205857995419088e+01 1.3198889371141741e+01 4.9879908122698716e+01
10 6.4813932923855788e+01 -7.6376996345479810e+01 -7.5660201199421323e+01
11 -6.2988735275266627e+00 -8.0953930874938713e+00 -1.6391554676297908e+01
12 1.4372880877777362e+01 1.2193137364133001e+01 -8.2541733662791366e+00
13 7.3379802047718004e+00 -2.7955143737428960e+00 -1.0304519329579827e-01
14 -2.7951413224074608e+00 4.3890905624726723e-01 -7.1102884778086555e+00
15 -3.9760226239019958e-01 8.1106630324186835e+00 3.0710276620073889e+00
16 5.2789368843161938e+01 -6.7736228415187810e+01 1.5089237193010232e+01
17 -1.4630960101062319e+01 1.0010612924423388e+01 4.0805291240926856e+01
18 -1.5924443076776620e-02 -2.7304351832779711e-02 2.5570260683432443e-02
19 2.8731963107011155e-04 -1.4554852722407848e-04 1.5107946171005703e-03
20 -8.2455684558128603e-04 -8.3306876171628387e-04 2.6070403075870245e-04
21 -9.9339560551715245e+00 -1.2020250112071123e+01 3.8869124159774046e+01
22 -1.8317783646559480e+01 -4.4400391077928063e+00 -2.9440731934378256e+01
23 2.8242619540405755e+01 1.6470760764059182e+01 -9.4180585767627232e+00
24 1.2414476508828987e+01 -3.6421089095920166e+01 2.3798463812991059e+01
25 -3.0031215500694653e+01 5.3797110538054911e+00 -2.5778173574937060e+01
26 1.7604893833914652e+01 3.1032456854162618e+01 1.9587231049669485e+00
27 3.4705701804687381e+00 -3.8997340262741318e+01 1.1704660044295883e+01
28 -2.5472565911678490e+01 1.1754653690860275e+01 -1.7174771794465844e+01
29 2.2007629050151305e+01 2.7247036506997258e+01 5.4674068297622522e+00
...

131
unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:19 202
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:39 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
@ -10,6 +10,7 @@ pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
@ -27,72 +28,72 @@ extract: ! |
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.373775521848
init_vdwl: 749.373800357348
init_coul: 225.821848735651
init_stress: ! |2-
2.1566619971777413e+03 2.1561339403554666e+03 4.6267173339267038e+03 -7.5508634750896965e+02 1.8219503143980933e+01 6.7619476298066934e+02
2.1566620469893351e+03 2.1561339813185318e+03 4.6267173923329747e+03 -7.5508634691578300e+02 1.8219503726437118e+01 6.7619473035693068e+02
init_forces: ! |2
1 -2.0622983050283263e+01 2.6956534532026660e+02 3.3304204789258222e+02
2 1.5804318236525782e+02 1.2736090831253274e+02 -1.8761883190634558e+02
3 -1.3527896421124342e+02 -3.8712541504537563e+02 -1.4567430847877733e+02
4 -7.9525168048307062e+00 2.1530558910616153e+00 -5.8369676346310433e+00
5 -3.0584207850172209e+00 -3.3883611651162857e+00 1.2083104846337029e+01
6 -8.3040950170101348e+02 9.6005842292884233e+02 1.1483426887159101e+03
7 5.8117175687954337e+01 -3.3519934557062885e+02 -1.7141478181450425e+03
8 1.4294493115607600e+02 -1.0474128229188183e+02 4.0227521351864101e+02
9 8.0782717537312465e+01 7.9461643941257961e+01 3.5173834992581641e+02
10 5.3094739052295813e+02 -6.1005894283134398e+02 -1.8379453639173889e+02
11 -3.2540353416884504e+00 -4.8803812583757731e+00 -1.0223100574306732e+01
12 2.0391732339908895e+01 1.0150596136392895e+01 -6.4978645047041876e+00
13 8.0251516902483022e+00 -3.2176928539144192e+00 -3.2683193496839047e-01
14 -4.4396728398821734e+00 1.0430003764525568e+00 -8.8469671673600931e+00
15 1.4998012722969783e-01 8.2845474327265212e+00 2.0021377005588481e+00
16 4.6253004097986656e+02 -3.3139195729360387e+02 -1.1873816589058192e+03
17 -4.5576220608837838e+02 3.2170885522567096e+02 1.1992075671588939e+03
18 3.5638692666172422e-01 4.7708004662635961e+00 -7.8562973913826930e+00
19 1.9902557918686501e+00 -7.2127903766292345e-01 5.5221986305507542e+00
20 -2.9135459365280232e+00 -3.9876257468979133e+00 4.1253810225248220e+00
21 -6.9663078206757802e+01 -7.7247842236131575e+01 2.1698923904789154e+02
22 -1.0627534327922656e+02 -2.6762808345698627e+01 -1.6366217395385436e+02
23 1.7552280114681895e+02 1.0442576888889987e+02 -5.2822890438435344e+01
24 3.5025338279002199e+01 -2.0265091608486298e+02 1.0716856701427869e+02
25 -1.4546283072641876e+02 2.0973207656415436e+01 -1.2144531070379874e+02
26 1.0987377485074465e+02 1.8142228050345557e+02 1.3660223055835980e+01
27 4.9787264718793395e+01 -2.1702378474562562e+02 8.7171908352443239e+01
28 -1.7608393218721972e+02 7.3301695273891653e+01 -1.1852448845086707e+02
29 1.2668890703778598e+02 1.4371750615298978e+02 3.1331419699767945e+01
run_vdwl: 147.102364008907
run_coul: 231.547240603322
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: 147.102426252189
run_coul: 231.547240508456
run_stress: ! |2-
6.0919935250491551e+02 6.3107470765705614e+02 4.5857011705905336e+02 -3.1004402377451629e+02 -2.9997154278408505e+01 1.3052868202596429e+02
6.0919947319091500e+02 6.3107485884082109e+02 4.5857019809383860e+02 -3.1004409243413562e+02 -2.9997158953251258e+01 1.3052869846250803e+02
run_forces: ! |2
1 1.5314330456082375e+01 7.9288612018111891e+01 6.1575302851027473e+01
2 1.9396918496621819e+01 1.2345121475473629e+01 -2.5332946995506887e+01
3 -2.4626133602019385e+02 1.0354035819524533e+02 8.5144455301573700e+01
4 -8.8802504594522595e+00 3.3242350511107621e+00 -6.4498813962602277e+00
5 -2.3923099687291249e+00 -1.8640339713465230e+00 1.0409864464366862e+01
6 1.1513979588742382e+02 -9.9341738204392712e+01 -1.4128601885199984e+02
7 4.4093108872000943e+00 -1.0659979486113585e+01 -4.1678740081576677e+01
8 -1.9868174215644906e+01 2.2747119708705185e+01 5.6457083257617292e+01
9 1.3497170998650029e+01 6.1641420592811746e+00 5.3035466506751398e+01
10 6.4065527994741615e+01 -7.5533327018403170e+01 -7.5547040082015059e+01
11 -7.3191435057005689e+00 -6.8856547025426540e+00 -1.7097167055797030e+01
12 1.7335566137434544e+01 1.1587180022734630e+01 -6.6964801282487851e+00
13 7.3170463446330158e+00 -2.7360332431253380e+00 -4.0456559200963493e-01
14 -4.2028745546918724e+00 8.3860817870069837e-01 -7.1471580074965013e+00
15 -2.3354961647907332e-01 7.7706838073650077e+00 2.0010271260944892e+00
16 5.2780261844222451e+01 -6.8530902806078814e+01 1.3740502790968277e+01
17 -1.8298619359534733e+01 1.7602795979823796e+01 3.7174291165212864e+01
18 -6.3511633841592818e-01 4.8016018951715571e+00 -6.5708485328908521e+00
19 2.4125436021018882e+00 -8.7915717496651880e-01 5.4231245848210579e+00
20 -2.7248396478511525e+00 -3.8904046151637077e+00 3.4618845539001772e+00
21 -9.8169833938045379e+00 -9.2669714376458963e+00 3.5600822909468476e+01
22 -1.7981885549494010e+01 -5.1466617324636976e+00 -2.7099256944231378e+01
23 2.7159951409317031e+01 1.5032360893520082e+01 -7.6945199175791847e+00
24 1.1640105282264134e+01 -3.2220308641371709e+01 2.1233690113732802e+01
25 -2.9814418732341025e+01 3.4702372594087434e+00 -2.4986236433790651e+01
26 1.7326775614611016e+01 2.8422946226313826e+01 2.8030707467207598e+00
27 2.2636822475247982e+00 -3.4114834383077067e+01 1.0082389229026969e+01
28 -2.4164813811789394e+01 9.4962039160805443e+00 -1.5922768136625390e+01
29 2.2535327971293803e+01 2.4637800729644507e+01 5.7706525547454497e+00
1 1.5314339795060784e+01 7.9288641930908128e+01 6.1575315626625084e+01
2 1.9396919081319222e+01 1.2345121810564475e+01 -2.5332947835208468e+01
3 -2.4626133652413094e+02 1.0354031882871385e+02 8.5144438140135122e+01
4 -8.8802513813183328e+00 3.3242349706201999e+00 -6.4498821105100426e+00
5 -2.3923100708478890e+00 -1.8640342413197746e+00 1.0409864667075016e+01
6 1.1513974050725666e+02 -9.9341687390456983e+01 -1.4128603080915775e+02
7 4.4093096541452406e+00 -1.0659980189336562e+01 -4.1678749715799299e+01
8 -1.9868182770560075e+01 2.2747138895158351e+01 5.6457133354183995e+01
9 1.3497171256693235e+01 6.1641422842189559e+00 5.3035467396262327e+01
10 6.4065571824833668e+01 -7.5533400846362341e+01 -7.5547052498106879e+01
11 -7.3191436494832258e+00 -6.8856552890805203e+00 -1.7097168099011714e+01
12 1.7335578971692541e+01 1.1587192170630598e+01 -6.6964886678137896e+00
13 7.3170468008917791e+00 -2.7360333933701577e+00 -4.0456561032518107e-01
14 -4.2028745485810726e+00 8.3860826594211069e-01 -7.1471583459905927e+00
15 -2.3354931800432668e-01 7.7706842779976029e+00 2.0010271442033600e+00
16 5.2780267916599563e+01 -6.8530905717040810e+01 1.3740481378769744e+01
17 -1.8298626339154829e+01 1.7602800600136661e+01 3.7174311321441081e+01
18 -6.3511626475557825e-01 4.8016020177453607e+00 -6.5708486375920021e+00
19 2.4125435975258989e+00 -8.7915717913018132e-01 5.4231245776300163e+00
20 -2.7248396412540692e+00 -3.8904046105623187e+00 3.4618845567120786e+00
21 -9.8169833619373925e+00 -9.2669714765580018e+00 3.5600822876657119e+01
22 -1.7981885551113407e+01 -5.1466617338674601e+00 -2.7099256947813377e+01
23 2.7159951413085466e+01 1.5032360896188315e+01 -7.6945199178482415e+00
24 1.1640105339912965e+01 -3.2220308619296183e+01 2.1233690207804660e+01
25 -2.9814418744116274e+01 3.4702372618794599e+00 -2.4986236455127472e+01
26 1.7326775614638048e+01 2.8422946228984497e+01 2.8030707439800522e+00
27 2.2636822313312095e+00 -3.4114834398602163e+01 1.0082389239437273e+01
28 -2.4164813812212220e+01 9.4962039155387128e+00 -1.5922768136149232e+01
29 2.2535327972483309e+01 2.4637800729756204e+01 5.7706525555370849e+00
...

107
unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml Normal file
View File

@ -0,0 +1,107 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:39 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify table/disp 16
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670383080969
init_coul: 220.904555359383
init_stress: ! |2-
1.4179908000957589e+03 1.6981521471393723e+03 3.8247898363754530e+03 -1.0685165974021609e+03 -2.2301723465511702e+02 7.0678972138306494e+02
init_forces: ! |2
1 1.3731384428584784e+02 3.9920027854736486e+02 1.4671535403577957e+02
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 -1.4543663399005115e+02 -3.8854700048619600e+02 -1.3922266460600832e+02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
6 -8.3044669701467512e+02 9.6003930447861069e+02 1.1483694855049757e+03
7 5.8135895764350323e+01 -3.3519692237740617e+02 -1.7141558378238021e+03
8 2.2222305973684053e+02 -1.9487727486956750e+01 7.5254098654650420e+02
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
10 5.2854808757954368e+02 -6.1591056040002775e+02 -1.9340282229754692e+02
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.4920347003511218e+01 1.6044703332627922e+01 -1.2382381082897957e+01
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
16 4.6235900379075730e+02 -3.3129451959213355e+02 -1.1872104846470106e+03
17 -4.5562419584483507e+02 3.2174933377787943e+02 1.1991777288927524e+03
18 3.5327038161585173e-01 4.7616027700363945e+00 -7.8715620946940819e+00
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
21 1.5193592131513642e+00 3.2144198764347460e+00 -6.7582252672252565e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
24 -1.0905447270727315e+00 6.8024490704250491e+00 -3.6841665766474767e+00
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
27 -1.5292288824197682e+00 7.3670370809736765e+00 -2.7248017348072757e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
run_vdwl: 102.17924022107
run_coul: 221.720424547052
run_stress: ! |2-
3.9536843152958863e+02 4.7478735052880882e+02 2.6697778836010133e+02 -3.2473557116721821e+02 -9.3384532444390231e+01 1.1447113380823491e+02
run_forces: ! |2
1 3.2379540762392146e+01 8.3517527376500595e+01 3.0446322562899013e+01
2 -2.6293126954969470e-01 -1.8753551337504288e+00 -6.6074949266768956e-01
3 -2.3593857244579175e+02 9.7836073990929123e+01 8.4490011269483034e+01
4 -3.7637774233534965e-01 1.4515275289051174e-01 -2.8559910144033024e-01
5 -6.8204117190585078e-01 6.2446578537000408e-01 2.7378988247551717e-01
6 1.0933365749740351e+02 -9.6549045229238345e+01 -1.2841653297832025e+02
7 4.9593737763184675e+00 -1.0982207204081561e+01 -4.0074345224736312e+01
8 -1.6165015030147969e+00 3.2404345132568395e+01 1.0398184275222998e+02
9 1.3998347047690538e+00 -6.8051250778537886e+00 5.7998397496119269e-01
10 3.9959095943331178e+01 -6.7059878784865489e+01 -8.8447803029101166e+01
11 -1.0802301059891917e+00 1.1219888941003999e+00 -8.4425239996511192e-01
12 2.0545804674151686e+01 1.6756506789728121e+01 -1.0147383950574667e+01
13 -4.0343321860028536e-02 1.7788265175415657e-01 -2.9853594465493405e-01
14 -1.3513516711060465e+00 4.4595934938291676e-01 -2.6265884549659041e-01
15 3.1593487994627950e-01 -2.5515183536659702e-01 -1.0797891014057148e+00
16 5.1256244542267822e+01 -6.6172009664417871e+01 1.2070939236446156e+01
17 -1.7692907383703862e+01 1.6463320293114926e+01 3.6795640301371016e+01
18 -1.6194696530598809e-01 4.5570017775494565e+00 -7.3322970254852580e+00
19 2.3514102714651339e+00 -7.5578860560185779e-01 5.6642936508844102e+00
20 -2.8597552719562440e+00 -3.9142546520874975e+00 3.6472607860552211e+00
21 1.4156882122230650e+00 3.1994560957760751e+00 -6.4435678998356867e+00
22 4.7559025720950281e+00 1.1887804903968897e+00 5.7934257053926705e+00
23 -6.5791547151855934e+00 -3.9974753494160717e+00 1.1725336611501176e+00
24 -1.2476216696331957e+00 7.0412609027869220e+00 -3.7704984048769328e+00
25 5.3901883576434351e+00 -3.4508321180138424e-01 4.2395901335300090e+00
26 -4.6303654307322102e+00 -6.8134281037798567e+00 -1.0346808880509224e+00
27 -1.8378768074685554e+00 7.4880775093982148e+00 -2.6847264242404041e+00
28 6.6966633089189811e+00 -2.2313684816367823e+00 4.2842114180401456e+00
29 -4.4013620273874521e+00 -5.2116284583490931e+00 -1.6564246240665144e+00
...

99
unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:40 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
@ -12,6 +12,7 @@ pre_commands: ! |
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
pair_modify table/disp 16
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
@ -35,72 +36,72 @@ extract: ! |
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670359070893
init_vdwl: 584.670383080969
init_coul: 220.904588455609
init_stress: ! |2-
1.4179907710686800e+03 1.6981521125769436e+03 3.8247897920378318e+03 -1.0685165959910000e+03 -2.2301722743707350e+02 7.0678975820574487e+02
1.4179908193076576e+03 1.6981521515722404e+03 3.8247898488640121e+03 -1.0685165954330873e+03 -2.2301722605901131e+02 7.0678972497923144e+02
init_forces: ! |2
1 1.3731384310026212e+02 3.9920027772905792e+02 1.4671535217916167e+02
1 1.3731384283639741e+02 3.9920027811308756e+02 1.4671535235549391e+02
2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
3 -1.4543663215803275e+02 -3.8854700230609654e+02 -1.3922266572263314e+02
3 -1.4543663387528653e+02 -3.8854700059611497e+02 -1.3922266472519371e+02
4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
6 -8.3044669790717535e+02 9.6003930588319429e+02 1.1483694845351552e+03
7 5.8135901238435792e+01 -3.3519692559066823e+02 -1.7141558265358585e+03
8 2.2222306044968602e+02 -1.9487724696670316e+01 7.5254097292077699e+02
6 -8.3044669756921837e+02 9.6003930525005092e+02 1.1483694838397059e+03
7 5.8135895001647199e+01 -3.3519692239594548e+02 -1.7141558399562934e+03
8 2.2222305905610756e+02 -1.9487727708614695e+01 7.5254098853220557e+02
9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
10 5.2854811459765585e+02 -6.1591055640552827e+02 -1.9340281889206480e+02
10 5.2854808769521185e+02 -6.1591056001053619e+02 -1.9340282291147972e+02
11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
12 2.4920321038787339e+01 1.6044685998834325e+01 -1.2382366088836434e+01
12 2.4920347089131862e+01 1.6044703488540097e+01 -1.2382381906751601e+01
13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
16 4.6235899529451524e+02 -3.3129450612400723e+02 -1.1872104985788901e+03
17 -4.5562419655396923e+02 3.2174933527940806e+02 1.1991777261050875e+03
18 3.5327086472168123e-01 4.7616025813691003e+00 -7.8715629057183696e+00
16 4.6235900472857207e+02 -3.3129452067911240e+02 -1.1872104839786002e+03
17 -4.5562419604445051e+02 3.2174933415263115e+02 1.1991777287769060e+03
18 3.5327098206401131e-01 4.7616027553456322e+00 -7.8715630862689387e+00
19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
21 1.5193589736067192e+00 3.2144199746827158e+00 -6.7582249769579992e+00
21 1.5193589984503486e+00 3.2144199480295139e+00 -6.7582250027472179e+00
22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
24 -1.0905447595485733e+00 6.8024491466434487e+00 -3.6841669154260241e+00
24 -1.0905446995608203e+00 6.8024491701061081e+00 -3.6841668244070793e+00
25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
27 -1.5292288455593450e+00 7.3670373106559843e+00 -2.7248019397070147e+00
27 -1.5292288656803577e+00 7.3670372934081341e+00 -2.7248019284801495e+00
28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
run_vdwl: 102.179199300034
run_coul: 221.720433682748
run_vdwl: 102.179240104247
run_coul: 221.720433690232
run_stress: ! |2-
3.9536836553765158e+02 4.7478727916825864e+02 2.6697772038148395e+02 -3.2473550848789199e+02 -9.3384514166241019e+01 1.1447113579081204e+02
3.9536844653740309e+02 4.7478735337315516e+02 2.6697778676259202e+02 -3.2473556180637638e+02 -9.3384529239080990e+01 1.1447113567750279e+02
run_forces: ! |2
1 3.2379542492535499e+01 8.3517533524615530e+01 3.0446324181960531e+01
2 -2.6293174854835449e-01 -1.8753559371951027e+00 -6.6074808957246900e-01
3 -2.3593858163135542e+02 9.7836073832424731e+01 8.4490012437396274e+01
4 -3.7637792579260931e-01 1.4515340458953740e-01 -2.8559892786003699e-01
5 -6.8204117082861870e-01 6.2446673283831056e-01 2.7379021679282883e-01
6 1.0933370032075531e+02 -9.6549084434052659e+01 -1.2841653188645319e+02
7 4.9593743734414790e+00 -1.0982204203938888e+01 -4.0074328838316930e+01
8 -1.6165004112278949e+00 3.2404331460808031e+01 1.0398180213417409e+02
9 1.3998365183815527e+00 -6.8051264978599919e+00 5.7998556240876087e-01
10 3.9959069718897844e+01 -6.7059816352959103e+01 -8.8447797471709336e+01
11 -1.0802302724434492e+00 1.1219894781482578e+00 -8.4425247465345177e-01
12 2.0545790284601143e+01 1.6756491334841474e+01 -1.0147375238241514e+01
13 -4.0343160760632955e-02 1.7788248617435704e-01 -2.9853581127691381e-01
14 -1.3513520043567606e+00 4.4595903020145866e-01 -2.6265867349772881e-01
15 3.1593459354069853e-01 -2.5515203367685607e-01 -1.0797884995990836e+00
16 5.1256239710097077e+01 -6.6172008213279113e+01 1.2070962934376734e+01
17 -1.7692899959460693e+01 1.6463316404082686e+01 3.6795619396120955e+01
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...