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unit tests for few LJ derivatives and ZBL

This commit is contained in:
abhishandy 2020-08-01 07:39:33 -04:00
parent 75dcd9ae29
commit 86c53cb211
5 changed files with 448 additions and 0 deletions
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90
unittest/force-styles/tests/mol-pair-lj_cubic.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:18 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cubic
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cubic
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: ! ""
natoms: 29
init_vdwl: 749.23722617441
init_coul: 0
init_stress: ! |2-
2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02
init_forces: ! |2
1 -2.3333390274530558e+01 2.6994567613591141e+02 3.3272827850621582e+02
2 1.5828554630423912e+02 1.3025008843536872e+02 -1.8629682358915147e+02
3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00
5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
6 -8.3190665562047559e+02 9.6394165349388834e+02 1.1509101492424436e+03
7 5.8203416066164444e+01 -3.3609013622052356e+02 -1.7179626006587685e+03
8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02
10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
11 -2.3530157265571860e+00 -5.9077640075588898e+00 -9.6590723956614433e+00
12 1.7527155197359406e+01 1.0633119514682475e+01 -7.9254397903886167e+00
13 8.0986409580712841e+00 -3.2098088269317295e+00 -1.4896399871387664e-01
14 -3.3852721291218528e+00 6.8636181224987958e-01 -8.7507190862837820e+00
15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840618e+00
16 4.6326331471561195e+02 -3.3087730492363471e+02 -1.1893030175606582e+03
17 -4.5334322060634037e+02 3.1554297967975316e+02 1.2058423415744448e+03
18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02
19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03
20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04
21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02
22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02
23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01
24 3.6591423637378945e+01 -2.1181597497621908e+02 1.1218307103182990e+02
25 -1.4851496072162055e+02 2.3907129270267117e+01 -1.2485640694398953e+02
26 1.1191134671510581e+02 1.8789783424990623e+02 1.2650143102803204e+01
27 5.1810412832327984e+01 -2.2705468907750401e+02 9.0849153441059272e+01
28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216491e+02
29 1.2861063251415729e+02 1.4952718246094855e+02 3.1216040111076961e+01
run_vdwl: 146.141845881934
run_coul: 0
run_stress: ! |2-
6.2607996919539414e+02 6.7186287711451007e+02 4.8484814811319825e+02 -3.1994912366099993e+02 -2.8454570233694202e+01 1.2292177984785774e+02
run_forces: ! |2
1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01
2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01
3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01
4 -8.6006926615992221e+00 3.1744204309217805e+00 -6.2092173142411182e+00
5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01
6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02
7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01
8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01
9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01
10 6.4812481374149925e+01 -7.6374989222973383e+01 -7.5660087866976198e+01
11 -6.2988690058862247e+00 -8.0952570407173248e+00 -1.6391410857465811e+01
12 1.4369425068541616e+01 1.2193286964902716e+01 -8.2527851881139291e+00
13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01
14 -2.7952431407275968e+00 4.3888485898644758e-01 -7.1101001480669570e+00
15 -3.9779897755537197e-01 8.1106017384425098e+00 3.0711122406901890e+00
16 5.2787469706921414e+01 -6.7733540563012909e+01 1.5088305700997223e+01
17 -1.4633172233841803e+01 1.0014125744838747e+01 4.0800214574133925e+01
18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02
19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03
20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04
21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01
22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01
23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00
24 1.2413321115135656e+01 -3.6423447910437126e+01 2.3794736840993508e+01
25 -3.0031404252373655e+01 5.3796471699550121e+00 -2.5778429463380107e+01
26 1.7604735840312014e+01 3.1032209060135433e+01 1.9586527866121384e+00
27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01
28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01
29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00
...

91
unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml Normal file
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@ -0,0 +1,91 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:52:20 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/dsf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/coul/dsf 0.25 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: ! |
cut_coul 0
natoms: 29
init_vdwl: 749.23722617441
init_coul: -116.262344977046
init_stress: ! |2-
2.1559690526332674e+03 2.1546429476013286e+03 4.6244180998551219e+03 -7.5447402365545327e+02 1.8504455808808729e+01 6.7695730267452313e+02
init_forces: ! |2
1 -2.0808156386128875e+01 2.6957086130791299e+02 3.3326090971318513e+02
2 1.5814551930199607e+02 1.2722638191213301e+02 -1.8778417877357992e+02
3 -1.3528789408394141e+02 -3.8713169635665440e+02 -1.4565938153660241e+02
4 -7.8963289859331054e+00 2.1653613891950414e+00 -5.8931480934049096e+00
5 -3.0072182835505123e+00 -3.3464805910182025e+00 1.2050899730334212e+01
6 -8.3016883890559086e+02 9.6028173042198296e+02 1.1478145203564982e+03
7 5.7955227078482942e+01 -3.3539342136531616e+02 -1.7138119542632849e+03
8 1.4288599649816368e+02 -1.0506436966810415e+02 4.0261390713648416e+02
9 8.0884177926504492e+01 7.9628273791154371e+01 3.5170902116717753e+02
10 5.3092815485210508e+02 -6.1000616611715566e+02 -1.8382754774630030e+02
11 -3.2875398598292747e+00 -4.8096411322346020e+00 -1.0279557931929599e+01
12 2.0556137619248652e+01 9.9272748180430774e+00 -6.3580770931863322e+00
13 7.9845491508141011e+00 -3.1636482583498609e+00 -3.5177655945698394e-01
14 -4.5111986680277605e+00 1.1147206464951147e+00 -8.8738875068593419e+00
15 9.9620160740770874e-02 8.3369984383424995e+00 1.9558442246440959e+00
16 4.6247936237926092e+02 -3.3126238940620402e+02 -1.1872242337538216e+03
17 -4.5578949897782940e+02 3.2158614787482321e+02 1.1988210681189319e+03
18 5.4743180359302468e-01 5.4780648950666855e+00 -8.4728526417802055e+00
19 1.9226706737089745e+00 -1.0877183795948022e+00 5.9231411537706347e+00
20 -2.9958935389994625e+00 -4.2805725974254187e+00 4.4743849915310800e+00
21 -6.9654911235763876e+01 -7.6773975602253969e+01 2.1651975133017490e+02
22 -1.0630306626457015e+02 -2.6929397440473721e+01 -1.6338764301979273e+02
23 1.7547923090211452e+02 1.0420740357305588e+02 -5.2564346675296100e+01
24 3.4938527958193191e+01 -2.0179165973053423e+02 1.0678920320676332e+02
25 -1.4537840319930277e+02 2.0599963211501457e+01 -1.2126452947861416e+02
26 1.0986722946047200e+02 1.8094872474834830e+02 1.3832472715810626e+01
27 4.9510151487508807e+01 -2.1610573882407331e+02 8.6754624199142910e+01
28 -1.7591376903728431e+02 7.2834345714474324e+01 -1.1830263576328773e+02
29 1.2681873017384437e+02 1.4324062272686339e+02 3.1536002792748356e+01
run_vdwl: 147.008060446671
run_coul: -110.026726248646
run_stress: ! |2-
6.0820780927891394e+02 6.2909366518094589e+02 4.5592745072763000e+02 -3.0875653496511961e+02 -2.9254620305019234e+01 1.3119770070557351e+02
run_forces: ! |2
1 1.5134473114100514e+01 7.9297375288186558e+01 6.1698262280418547e+01
2 1.9492353335707506e+01 1.2180224387103351e+01 -2.5467933105054531e+01
3 -2.4608896877947512e+02 1.0335292833233845e+02 8.5076026047718685e+01
4 -8.8270143737980895e+00 3.3293325207604409e+00 -6.5208673798885481e+00
5 -2.3322397786389115e+00 -1.8342325065262206e+00 1.0393567860829311e+01
6 1.1541029697740895e+02 -9.9127814712810391e+01 -1.4177223344434583e+02
7 4.1974993705709425e+00 -1.0742404842162358e+01 -4.1304879342671640e+01
8 -2.0077233371171015e+01 2.2552627740809307e+01 5.6805752978480058e+01
9 1.3672700264225048e+01 6.2632211758933467e+00 5.3086665987173134e+01
10 6.4044904525894978e+01 -7.5494440377997009e+01 -7.5591655350112489e+01
11 -7.3602635664814038e+00 -6.8054310848539128e+00 -1.7159096031151137e+01
12 1.7518728056100517e+01 1.1390706161715798e+01 -6.5432337738239106e+00
13 7.2750817186047101e+00 -2.6817325061683714e+00 -4.3336909964440545e-01
14 -4.2823789423712100e+00 9.0575384542264037e-01 -7.1761774369663138e+00
15 -2.8162090674887824e-01 7.8029123227039587e+00 1.9463933868866656e+00
16 5.2669772525281886e+01 -6.8368610583394442e+01 1.3871320318988881e+01
17 -1.8329251167834933e+01 1.7480034704749944e+01 3.6736048055583765e+01
18 -4.8101459939687513e-01 5.6390181965229216e+00 -7.0115511912932771e+00
19 2.3578384879920895e+00 -1.3232181252999953e+00 5.7361264856213143e+00
20 -2.8026159459670557e+00 -4.2259620416431369e+00 3.7472616397975669e+00
21 -9.8227228644506184e+00 -8.7706594518178385e+00 3.5182632283387818e+01
22 -1.8061043512597657e+01 -5.3220336438674192e+00 -2.6849515155237750e+01
23 2.7161077168088735e+01 1.4826995938586842e+01 -7.4311155016693373e+00
24 1.1514028586814977e+01 -3.1384307041140335e+01 2.0791376280617694e+01
25 -2.9773910254299999e+01 3.0778136679510091e+00 -2.4785715622181414e+01
26 1.7398251997633054e+01 2.8016682306841474e+01 3.0305957884268930e+00
27 1.9298037775719799e+00 -3.3193477501971017e+01 9.6773389871286284e+00
28 -2.4055552109743736e+01 8.9967277703321518e+00 -1.5744714093244385e+01
29 2.2799020266979589e+01 2.4161970059734259e+01 6.0126881462259378e+00
...

90
unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:59:52 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/wolf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/coul/wolf 0.25 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: ! ""
natoms: 29
init_vdwl: 629.36865725361
init_coul: -115.714526063965
init_stress: ! |2-
1.6695987366311692e+03 1.7975928162527011e+03 4.0176645288158966e+03 -1.0473357189013539e+03 -2.3819005992523887e+02 5.9177559070917425e+02
init_forces: ! |2
1 -2.0817700390113931e+01 2.6956544544962497e+02 3.3326062584602192e+02
2 1.5814487410860104e+02 1.2722896810508247e+02 -1.8778431680920963e+02
3 -1.3529128088632075e+02 -3.8713381688412704e+02 -1.4565592184828066e+02
4 -7.8963292126856466e+00 2.1653618542399200e+00 -5.8931479089504633e+00
5 -3.0112755533992130e+00 -3.3436831952499619e+00 1.2053026076567244e+01
6 -8.3017301416402165e+02 9.6027541973234077e+02 1.1478195713832406e+03
7 6.6095034183418235e+01 -3.4007603146031272e+02 -1.6961469472857148e+03
8 2.1408317268289986e+02 -1.5354256196632484e+01 7.3535640279458255e+02
9 1.7227850722020848e+00 -5.6333693854625189e+00 1.3925148731732147e+00
10 5.3092810734537431e+02 -6.1000793508312768e+02 -1.8382653413904657e+02
11 -3.2880887161547041e+00 -4.8092724215935521e+00 -1.0279251828671256e+01
12 2.0557922247570694e+01 9.9200352895891868e+00 -6.3541608385134332e+00
13 7.9872981950361313e+00 -3.1630985533675906e+00 -3.5216704224472234e-01
14 -4.5114313495946083e+00 1.1150897860343352e+00 -8.8737906406240263e+00
15 9.9588501528600062e-02 8.3370770622891364e+00 1.9558852451918303e+00
16 4.6230127597546812e+02 -3.3103273383322647e+02 -1.1873064149964223e+03
17 -4.5578879453096147e+02 3.2158418703544129e+02 1.1988228841464206e+03
18 5.6137792863640490e-01 5.5029904132278675e+00 -8.5003151937195938e+00
19 1.9226552572130609e+00 -1.0877150613486763e+00 5.9231400263013398e+00
20 -2.9957741072826671e+00 -4.2804461141087922e+00 4.4743139312736009e+00
21 1.9050086557531576e+00 4.8489552776499165e+00 -9.3686636952641500e+00
22 1.7859856999753658e+00 -7.3503885899096910e-01 6.1920358777292508e+00
23 -4.1663992035281971e+00 -3.6138067177181927e+00 3.7413211738542427e+00
24 -1.6622292394827660e+00 1.0015227361891315e+01 -5.4120521101656385e+00
25 3.1370680638722406e+00 -3.3070426416744771e+00 3.5918842423974899e+00
26 -2.0448034849284324e+00 -6.9495311920478002e+00 1.1819078797182523e+00
27 1.7812118073358337e+02 -6.6578714805268476e+01 1.1797136987240347e+02
28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02
29 -1.7924311469508445e+00 -6.2866152909582418e+00 3.1944553060242253e-01
run_vdwl: 116.866668539627
run_coul: -113.840107886168
run_stress: ! |2-
4.6770607585426501e+02 5.1849303661935448e+02 3.3378381746680719e+02 -3.2954108141174697e+02 -8.0389838612011189e+01 1.1617473703201063e+02
run_forces: ! |2
1 1.4891780114750189e+01 7.9002464533132994e+01 6.1063261283244941e+01
2 1.9507900143696816e+01 1.2300967352973139e+01 -2.5171939231114585e+01
3 -2.3666237399466380e+02 9.5115604961623504e+01 7.8726407225697429e+01
4 -8.8429461376930210e+00 3.3592877745485512e+00 -6.4977347550440561e+00
5 -2.3091473676817307e+00 -1.7854561925906789e+00 1.0504623121734376e+01
6 1.1719056988313528e+02 -1.0284481153275856e+02 -1.3358508871107875e+02
7 6.1191379957961987e+00 -1.1872451334145948e+01 -3.7299291278800339e+01
8 -2.8910576364464240e+00 3.2455992963896286e+01 1.0183701531557269e+02
9 1.5061667490967385e+00 -6.5504752410196332e+00 7.3191790003297530e-01
10 4.6802232787012045e+01 -5.9874562403262047e+01 -7.2453362102489507e+01
11 -7.2980528793374857e+00 -6.8799907829619045e+00 -1.7159640125655645e+01
12 1.6895930401555336e+01 1.1263481815724539e+01 -6.3026579355277139e+00
13 7.3406342246686505e+00 -2.6335660407380619e+00 -4.2453658069647099e-01
14 -4.2063009360880059e+00 9.3662166635463528e-01 -7.2890217030559690e+00
15 -1.2539413506969152e-01 7.9168776786003869e+00 1.9666395499586597e+00
16 5.1497932292446542e+01 -6.6668054992825333e+01 1.2587465262014849e+01
17 -1.7750565923308610e+01 1.6295185320265812e+01 3.6255100431697251e+01
18 -4.9883892486048920e-01 5.4903751780699617e+00 -7.0107033552622955e+00
19 2.3666831562814195e+00 -1.2457412053000263e+00 5.6931537882672822e+00
20 -2.7950916704092852e+00 -4.1929737143967172e+00 3.7470502687114173e+00
21 1.7070679678053196e+00 4.8902758118639884e+00 -8.8742936090999081e+00
22 2.1501507585572819e+00 -5.5812046181625929e-01 6.1269671947829245e+00
23 -4.4763141865026164e+00 -3.7076178141503218e+00 3.4994439577078849e+00
24 -1.7560260643664862e+00 1.0563843702867990e+01 -5.4951101030138974e+00
25 3.4638535756340025e+00 -3.3431998705240868e+00 3.8419357025517500e+00
26 -2.3321918635387173e+00 -7.3842004821610150e+00 1.0040273317378774e+00
27 2.5306066934944809e+01 -2.8194947688315963e-01 1.4475704150341151e+01
28 -2.2602088667711772e+01 7.3528088236352263e+00 -1.4497599132584957e+01
29 -2.1997165977025088e+00 -7.1206160380232193e+00 2.6613937064082216e-04
...

93
unittest/force-styles/tests/mol-pair-lj_expand.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:18 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/expand
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/expand 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.1
2 2 0.005 1.0 0.2
2 4 0.005 0.5 0.3
3 3 0.02 3.2 0.4
4 4 0.015 3.1 0.5
5 5 0.015 3.1 0.5
extract: ! |
epsilon 2
sigma 2
delta 2
natoms: 29
init_vdwl: 749.23722617441
init_coul: 0
init_stress: ! |2-
2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02
init_forces: ! |2
1 -2.3333390274530558e+01 2.6994567613591141e+02 3.3272827850621582e+02
2 1.5828554630423912e+02 1.3025008843536872e+02 -1.8629682358915147e+02
3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00
5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
6 -8.3190665562047559e+02 9.6394165349388834e+02 1.1509101492424436e+03
7 5.8203416066164444e+01 -3.3609013622052356e+02 -1.7179626006587685e+03
8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02
10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
11 -2.3530157265571860e+00 -5.9077640075588898e+00 -9.6590723956614433e+00
12 1.7527155197359406e+01 1.0633119514682475e+01 -7.9254397903886167e+00
13 8.0986409580712841e+00 -3.2098088269317295e+00 -1.4896399871387664e-01
14 -3.3852721291218528e+00 6.8636181224987958e-01 -8.7507190862837820e+00
15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840618e+00
16 4.6326331471561195e+02 -3.3087730492363471e+02 -1.1893030175606582e+03
17 -4.5334322060634037e+02 3.1554297967975316e+02 1.2058423415744448e+03
18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02
19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03
20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04
21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02
22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02
23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01
24 3.6591423637378945e+01 -2.1181597497621908e+02 1.1218307103182990e+02
25 -1.4851496072162055e+02 2.3907129270267117e+01 -1.2485640694398953e+02
26 1.1191134671510581e+02 1.8789783424990623e+02 1.2650143102803204e+01
27 5.1810412832327984e+01 -2.2705468907750401e+02 9.0849153441059272e+01
28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216491e+02
29 1.2861063251415729e+02 1.4952718246094855e+02 3.1216040111076961e+01
run_vdwl: 146.141845881934
run_coul: 0
run_stress: ! |2-
6.2607996919539414e+02 6.7186287711451007e+02 4.8484814811319825e+02 -3.1994912366099993e+02 -2.8454570233694202e+01 1.2292177984785774e+02
run_forces: ! |2
1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01
2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01
3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01
4 -8.6006926615992221e+00 3.1744204309217805e+00 -6.2092173142411182e+00
5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01
6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02
7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01
8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01
9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01
10 6.4812481374149925e+01 -7.6374989222973383e+01 -7.5660087866976198e+01
11 -6.2988690058862247e+00 -8.0952570407173248e+00 -1.6391410857465811e+01
12 1.4369425068541616e+01 1.2193286964902716e+01 -8.2527851881139291e+00
13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01
14 -2.7952431407275968e+00 4.3888485898644758e-01 -7.1101001480669570e+00
15 -3.9779897755537197e-01 8.1106017384425098e+00 3.0711122406901890e+00
16 5.2787469706921414e+01 -6.7733540563012909e+01 1.5088305700997223e+01
17 -1.4633172233841803e+01 1.0014125744838747e+01 4.0800214574133925e+01
18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02
19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03
20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04
21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01
22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01
23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00
24 1.2413321115135656e+01 -3.6423447910437126e+01 2.3794736840993508e+01
25 -3.0031404252373655e+01 5.3796471699550121e+00 -2.5778429463380107e+01
26 1.7604735840312014e+01 3.1032209060135433e+01 1.9586527866121384e+00
27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01
28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01
29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00
...

84
unittest/force-styles/tests/mol-pair-zbl.yaml Normal file
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@ -0,0 +1,84 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 07:22:26 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair zbl
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: zbl 6.0 8.0
pair_coeff: ! |
* * 6 6
extract: ! ""
natoms: 29
init_vdwl: 6904.09747414633
init_coul: 0
init_stress: ! |2-
8.8934639083010570e+03 6.9994324035558830e+03 9.7208056413822214e+03 1.7744055136560285e+03 2.2061879720275215e+03 2.5552989854828519e+02
init_forces: ! |2
1 -4.8114485460338892e+02 -1.0533205671204794e+02 8.6521171455891078e+02
2 6.8131905726784419e+02 6.0829845925203813e+02 -7.5952454693258358e+02
3 5.2624438322777621e+02 -1.2683127879329201e+02 -3.7590379192400871e+02
4 -7.4302057401613604e+02 1.7979194812198540e+02 -5.4286637264556077e+02
5 -2.1197067093458580e+02 -3.3916111229493089e+02 9.4305288859744678e+02
6 -2.4437699176698212e+02 2.3449608101398374e+02 1.9854877997160636e+02
7 -3.7698074743348968e+01 -9.9144934184280274e+01 -6.3653120992083780e+02
8 -2.9211519393059496e+02 -2.3442329777067985e+02 -7.6642672594452449e+02
9 2.4200956242788553e+02 3.4217529243717195e+02 1.3011373021397708e+03
10 2.0941729003245632e+02 1.0004491183206644e+01 5.4320250897950359e+02
11 -2.3600917109424745e+02 -5.8400725581936649e+02 -7.5200193598817020e+02
12 -1.7173128086842098e+02 -3.2147170876691308e+02 3.6043098387576867e+02
13 8.7377374266784852e+02 -3.4249444110007261e+02 -2.0507175371279422e+00
14 -2.8497344603924188e+02 8.7390375544434576e+01 -9.3991538180577015e+02
15 3.5953090481056471e+01 8.9920738068468131e+02 3.3338727553524285e+02
16 2.8298662678449108e+02 -3.0032195853684090e+02 -2.8942011485536307e+02
17 -1.5911203051757005e+02 8.0326119275951584e+01 5.2847209706459375e+02
18 -8.1001520094474159e+01 -3.5782865753101549e+02 1.2732644228809791e+03
19 -7.5027237099297020e+02 -4.9782178501841315e+02 -8.1819819707220438e+02
20 8.3617166199167514e+02 8.6922658523201596e+02 -4.7026154817461673e+02
21 -3.6275759129835933e+02 -4.4322470685789807e+02 1.2830657588164481e+03
22 -7.4898304123427499e+02 -2.1065778067840952e+02 -1.0311091299776483e+03
23 1.1150700534985658e+03 6.4928254677167183e+02 -2.5565776735413763e+02
24 2.6722425896111901e+02 -1.1645759466813790e+03 6.6959624655212713e+02
25 -9.8429934581842201e+02 8.0310666593344763e+01 -7.9128449194986763e+02
26 7.2133276435335824e+02 1.0884756297140882e+03 1.3052535309682818e+02
27 1.9896820999827412e+02 -1.2769115816139108e+03 4.5959607625922945e+02
28 -1.0695857727430937e+03 3.7080477571797098e+02 -6.9923226149609638e+02
29 8.6858122900376054e+02 9.0441815081690459e+02 2.4089278525006316e+02
run_vdwl: 1833.16306132545
run_coul: 0
run_stress: ! |2-
2.5978920747126663e+03 2.6676067941799170e+03 2.8756522997450938e+03 -4.6432589356567325e+02 1.1809070136636115e+02 6.3933611647446675e+01
run_forces: ! |2
1 3.1865678255495853e+00 2.2056179870576074e+02 1.6099447485492584e+02
2 5.0955315631516612e+01 6.7497742123942530e+01 -5.4231433410089636e+01
3 -1.6801864584071561e+02 2.4250628443407535e+01 1.8617671596954040e+00
4 -1.2275327750835635e+02 2.7273330098873711e+01 -7.4085504068026012e+01
5 -5.5922061624413303e+01 -5.2332914488728967e+01 1.2636796553948022e+02
6 -1.1811285721004988e+02 9.6791813789906641e+01 -1.3314282653642003e+01
7 -3.1339567306373162e+01 -5.9363964174913740e+01 -3.5024916524515930e+02
8 -3.3619987240027285e+01 -3.4866037101089162e+01 1.7079766941605237e+02
9 1.2740248185114481e+01 5.5833697902011458e+01 1.1668169841940305e+02
10 3.7579102289122339e+01 -2.3097871490075678e+02 9.8335228453263941e+00
11 -4.1887569816999893e+01 -1.0845652789161822e+02 -1.0260455751716371e+02
12 1.4027078440808771e+02 9.2975646944133544e+01 -7.3454234362953983e+01
13 1.4162720599234240e+02 -3.7920855444339367e+01 -8.5001881541839399e+00
14 5.8747308122191795e+00 2.2191065193979181e+01 -1.4301789907774665e+02
15 3.3022707447584899e+01 1.3768723353375992e+02 3.9162668190877412e+01
16 2.0465042352728827e+02 -2.5962669260956170e+02 -7.4870984641898787e+01
17 -7.5838086038422063e+01 2.2616135403330944e+01 2.7517811963201746e+02
18 9.6650300969845944e+00 -1.5673171808204536e+01 9.1249972626212582e+01
19 -5.7220505048607919e+01 -3.1876539988488872e+01 -7.7255590926017220e+01
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22 -4.9012063135147436e+01 -1.3291884824335510e+01 -7.8518624366195652e+01
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25 -6.6585679564506805e+01 2.1966571633597162e+01 -4.5617943823684129e+01
26 4.7217091086969724e+01 8.0847945101237286e+01 5.9981685963347076e+00
27 1.1250824497311690e+01 -1.0388710213146160e+02 3.3244455509140053e+01
28 -7.1519938069218682e+01 3.1270677236603255e+01 -4.7863549583088570e+01
29 5.6592443518881446e+01 6.9634320989090639e+01 1.7038012747892576e+01
...