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more tests

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Axel Kohlmeyer 2020-08-06 16:09:47 -04:00
parent dae97e1151
commit ad71475e91
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103
unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 15:41:08 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/long/cs
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/coul/long/cs 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: 143.749538808184
init_coul: 225.8219568135
init_stress: ! |2-
2.6268460231496744e+02 2.4453037866238478e+02 4.2238512108339154e+02 -4.9838164344734366e+01 2.3794905459462569e+01 5.6299162993366650e+01
init_forces: ! |2
1 -1.4474081714657325e+00 3.7999180715977666e+01 4.9063407641352555e+01
2 2.3385021971836768e+01 1.6548232401845585e+01 -2.9130926538113300e+01
3 -1.9509489636517159e+01 -5.0839327734350881e+01 -2.0151992774439194e+01
4 -4.2902700340679241e+00 1.1246087327550769e+00 -3.2386593212531292e+00
5 -1.8673397411868837e+00 -1.5566617827345299e+00 6.0081948098129541e+00
6 -6.9623879784593029e+01 7.3169301704609865e+01 6.3504466949327984e+01
7 2.4977039533136857e-02 -2.0564774778070824e+01 -1.2606742004302114e+02
8 1.1999171239446422e+00 -1.8702555646134276e+00 3.7422565877591637e+01
9 1.2011010227080122e+01 5.3887616670009626e+00 4.7397756609340490e+01
10 4.8240765462789170e+01 -6.2509801473527709e+01 -1.8154762541328623e+01
11 -2.0864926243828275e+00 -1.9911622942390885e+00 -5.4829372835594015e+00
12 1.1614107946383035e+01 3.5496528241297045e+00 -2.2649467565257830e+00
13 4.3603058999360647e+00 -1.7673753527414242e+00 -2.5815666112194124e-01
14 -2.8755549928032127e+00 7.2403043956125290e-01 -4.7878691929054904e+00
15 2.4918648187255160e-01 4.4128462226284144e+00 6.2377910115465429e-01
16 4.0306844590420198e+01 -3.2805117923273677e+01 -8.8341499625180489e+01
17 -3.8536201789160359e+01 3.0773687453277333e+01 9.2201616193621831e+01
18 3.5425624453460303e-01 4.7680400015880551e+00 -7.8547869279675586e+00
19 1.9901570938554998e+00 -7.2128059857933602e-01 5.5218502365980422e+00
20 -2.9133393122854172e+00 -3.9874276584704313e+00 4.1253523578016607e+00
21 -8.8844189005404246e+00 -8.3728544671679579e+00 2.7527608776192899e+01
22 -1.5742533984603241e+01 -4.8230878540760678e+00 -2.1626110326045815e+01
23 2.4211632936431823e+01 1.3610527270684495e+01 -5.3978734654251213e+00
24 5.3555854758897272e+00 -2.4300741312920394e+01 1.3582578435795806e+01
25 -2.1457604960361099e+01 1.0103897212493944e+00 -1.7196004821785209e+01
26 1.5538202353962618e+01 2.3034583341040666e+01 2.9963405775393803e+00
27 4.6275333879969409e+00 -2.6304806009769145e+01 9.9375839812325601e+00
28 -2.3342801583992202e+01 7.6604323600981470e+00 -1.5178343041534969e+01
29 1.9107831279492629e+01 1.8640399948088248e+01 5.2191877728446663e+00
run_vdwl: 121.726021397984
run_coul: 226.519864227088
run_stress: ! |2-
2.3590210804280926e+02 2.1786395843908812e+02 3.4555764036774764e+02 -4.8490237619585969e+01 2.2044782891695231e+01 5.0730487177566317e+01
run_forces: ! |2
1 1.5698367038652314e+00 3.4705555432477674e+01 4.0148495145485683e+01
2 1.8094877879300377e+01 1.2213629203816074e+01 -2.2605065528813306e+01
3 -1.8970349934787674e+01 -4.2047723164606872e+01 -1.6680481344594416e+01
4 -4.0730432213967767e+00 1.1077149988692201e+00 -3.1425821033544610e+00
5 -1.7469089033807963e+00 -1.3413006418074174e+00 5.6286881597925031e+00
6 -5.9373580253429608e+01 6.0904871533586139e+01 4.0745563464653024e+01
7 9.5244155104591166e-01 -1.6629783603845969e+01 -9.4751672087153182e+01
8 -5.2494535873200798e-02 8.2699275803757188e-01 3.5936460128389527e+01
9 1.0123265947958654e+01 2.3916801760091393e+00 3.8071798885035371e+01
10 4.2031045334951330e+01 -5.5269901646859410e+01 -1.7617529470189773e+01
11 -2.0952560506049047e+00 -1.6935810901655985e+00 -5.1512424096198437e+00
12 1.1255683815117536e+01 3.5014144406315308e+00 -2.7019802123955969e+00
13 4.1367919950050558e+00 -1.6074673508380461e+00 -2.5938596328607399e-01
14 -2.7211633893296785e+00 6.2995870272787413e-01 -4.1812670814343598e+00
15 1.3850283229350577e-01 4.3143678083771508e+00 6.6656311100920196e-01
16 3.2834765302797493e+01 -2.8386831969723996e+01 -6.7144588311733870e+01
17 -3.0854761903948553e+01 2.6148955671849190e+01 7.1307048710301942e+01
18 -2.1756733058960365e-01 4.3443553055098540e+00 -7.4141052350973782e+00
19 2.4152857869651942e+00 -4.3993995851680523e-01 5.6617861171893606e+00
20 -2.8256214275283784e+00 -3.8503388764478457e+00 3.6226748367146877e+00
21 -7.7979062187730026e+00 -6.3680975531159705e+00 2.2973713947406520e+01
22 -1.3550754213700873e+01 -4.3873045091728118e+00 -1.8044488138371928e+01
23 2.0908995062392187e+01 1.1185893435074707e+01 -4.3920121814613511e+00
24 6.0257608926219657e+00 -2.1770292188622655e+01 1.2877130609166661e+01
25 -2.0654137829320170e+01 6.5562003803256719e-01 -1.6655671026794312e+01
26 1.4031294179965156e+01 2.0860812951995253e+01 3.1333903652914961e+00
27 4.0575767962360931e+00 -2.1951954196875235e+01 7.9047134211113796e+00
28 -1.9856077043315821e+01 6.2813021056391332e+00 -1.2674005530868751e+01
29 1.6213498175463346e+01 1.5671392187965550e+01 4.7380497236212751e+00
...

103
unittest/force-styles/tests/mol-pair-buck_coul_table.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 15:41:16 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair buck/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/coul/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: 225.821851347828
init_stress: ! |2-
2.6268454452041823e+02 2.4453034872573909e+02 4.2238507009368755e+02 -4.9838199048167084e+01 2.3794897203338820e+01 5.6299165106627711e+01
init_forces: ! |2
1 -1.4474052262781707e+00 3.7999183443091532e+01 4.9063400900882343e+01
2 2.3385017679384788e+01 1.6548231181838087e+01 -2.9130920371446880e+01
3 -1.9509489622699441e+01 -5.0839327684667758e+01 -2.0151992724895461e+01
4 -4.2902698483379460e+00 1.1246088352668280e+00 -3.2386592277553286e+00
5 -1.8673394012235236e+00 -1.5566611682779825e+00 6.0081949551890688e+00
6 -6.9623879488142080e+01 7.3169302117784667e+01 6.3504459997218845e+01
7 2.4975254770251493e-02 -2.0564774398673958e+01 -1.2606741860880437e+02
8 1.1999196836818236e+00 -1.8702544022831433e+00 3.7422575629902390e+01
9 1.2011009193361724e+01 5.3887615764585695e+00 4.7397748747863012e+01
10 4.8240765387917108e+01 -6.2509801297517150e+01 -1.8154762700810966e+01
11 -2.0864928546115524e+00 -1.9911621101418937e+00 -5.4829375327018175e+00
12 1.1614107202531073e+01 3.5496528089903685e+00 -2.2649469941153249e+00
13 4.3603056094609522e+00 -1.7673747099280761e+00 -2.5815688976933515e-01
14 -2.8755552638855830e+00 7.2403078057363779e-01 -4.7878684746999269e+00
15 2.4918578323277843e-01 4.4128456455920206e+00 6.2377935901570924e-01
16 4.0306844793931070e+01 -3.2805118988332588e+01 -8.8341495759274920e+01
17 -3.8536199497921800e+01 3.0773683577489109e+01 9.2201615551609976e+01
18 3.5425828778819468e-01 4.7680468521907855e+00 -7.8548107007799359e+00
19 1.9901652318477703e+00 -7.2127600740685582e-01 5.5218638727262812e+00
20 -2.9133494734029162e+00 -3.9874392912479504e+00 4.1253629519529644e+00
21 -8.8844119985511476e+00 -8.3728460838277563e+00 2.7527584795154674e+01
22 -1.5742527077437737e+01 -4.8230872748225346e+00 -2.1626094249722723e+01
23 2.4211619221384300e+01 1.3610518265001451e+01 -5.3978657157412622e+00
24 5.3555809158557306e+00 -2.4300719122669800e+01 1.3582566159146289e+01
25 -2.1457592644703400e+01 1.0103847363570693e+00 -1.7195993292822706e+01
26 1.5538194941604695e+01 2.3034566428224533e+01 2.9963416382248851e+00
27 4.6275295196719846e+00 -2.6304781961228922e+01 9.9375751500151814e+00
28 -2.3342788353122209e+01 7.6604232094857601e+00 -1.5178333088875645e+01
29 1.9107822043893268e+01 1.8640385042681956e+01 5.2191866233149646e+00
run_vdwl: 121.72602510166
run_coul: 226.519774165273
run_stress: ! |2-
2.3590206455782524e+02 2.1786393554347234e+02 3.4555760593485883e+02 -4.8490263782953043e+01 2.2044773916959052e+01 5.0730484710634187e+01
run_forces: ! |2
1 1.5698380426262339e+00 3.4705555983414101e+01 4.0148491150528848e+01
2 1.8094875195460087e+01 1.2213629349120797e+01 -2.2605061326560314e+01
3 -1.8970349847156903e+01 -4.2047723119965269e+01 -1.6680481248003424e+01
4 -4.0730430515537330e+00 1.1077151965771483e+00 -3.1425820623845948e+00
5 -1.7469084072611365e+00 -1.3412999918968127e+00 5.6286882795018061e+00
6 -5.9373580190201231e+01 6.0904871373123008e+01 4.0745559922898323e+01
7 9.5244031569426668e-01 -1.6629782817584864e+01 -9.4751673269733672e+01
8 -5.2493033632859135e-02 8.2699289311857904e-01 3.5936467383090253e+01
9 1.0123265560129658e+01 2.3916809470760430e+00 3.8071794408270385e+01
10 4.2031045152490051e+01 -5.5269901461148180e+01 -1.7617529778225279e+01
11 -2.0952562172079094e+00 -1.6935810862928227e+00 -5.1512427021700233e+00
12 1.1255683391783911e+01 3.5014142496916238e+00 -2.7019805744032594e+00
13 4.1367917904389815e+00 -1.6074667147240793e+00 -2.5938611866422112e-01
14 -2.7211639170322091e+00 6.2995899971405989e-01 -4.1812663995873720e+00
15 1.3850198820589768e-01 4.3143672379574030e+00 6.6656325463887756e-01
16 3.2834765942862944e+01 -2.8386833163892344e+01 -6.7144586125291966e+01
17 -3.0854760170167282e+01 2.6148952918424637e+01 7.1307049320266643e+01
18 -2.1756684303242008e-01 4.3443608150631192e+00 -7.4141300753157147e+00
19 2.4152948496139519e+00 -4.3993465704734075e-01 5.6618010839710147e+00
20 -2.8256302650142282e+00 -3.8503490593732099e+00 3.6226838902522798e+00
21 -7.7979010596755893e+00 -6.3680915921891454e+00 2.2973695904074496e+01
22 -1.3550749996734330e+01 -4.3873044494246489e+00 -1.8044476425314251e+01
23 2.0908985698673831e+01 1.1185887360008451e+01 -4.3920058684199237e+00
24 6.0257563207762432e+00 -2.1770275213677817e+01 1.2877120062186021e+01
25 -2.0654128498856888e+01 6.5561565722712545e-01 -1.6655661876851308e+01
26 1.4031289401144244e+01 2.0860800314907351e+01 3.1333915981632487e+00
27 4.0575740027613083e+00 -2.1951935650781735e+01 7.9047069807695820e+00
28 -1.9856068499319342e+01 6.2812947369436456e+00 -1.2673998851417471e+01
29 1.6213492344184434e+01 1.5671380945631144e+01 4.7380494637310022e+00
...