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Merge branch 'wip-tests' into force-tests

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This commit is contained in:
Axel Kohlmeyer
2020-08-01 14:53:10 -04:00
parent 7158f47157 eb91c6feb6
commit bbb4c39692
8 changed files with 471 additions and 12 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: 21 Jul 2020
date_generated: Sat Aug 1 13:39:00 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cubic
pre_commands: ! ""
post_commands: ! |
pair_modify mix geometric
input_file: in.fourmol
pair_style: lj/cubic
pair_coeff: ! |
1 1 0.02 2.0
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: 166.005266308562
init_coul: 0
init_stress: ! |2-
4.5860676757908186e+02 4.8091912919212928e+02 1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00 1.6145675857120941e+02
init_forces: ! |2
1 9.1849370411551270e+00 7.6268937957720553e+01 6.1726872441625311e+01
2 2.2858712118514426e+01 1.8809274242266209e+01 -2.6905829837199740e+01
3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01
4 -5.5341015869901478e-01 1.5206999898436971e-01 -3.9418368928369890e-01
5 -1.8042057425348118e-01 -3.0459951056385326e-01 8.7068483241007189e-01
6 -2.0038994438822397e+02 2.3344446299945159e+02 2.8487343926572851e+02
7 8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02
8 4.7943581255133857e+01 -2.1287511456246008e+01 1.4094503445180061e+02
9 1.1447552368270737e+01 1.2328709806786962e+01 5.0656476982000299e+01
10 1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01
11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01
12 1.7721533626133388e+00 6.3456329073685158e-01 -8.2372301448028962e-01
13 5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03
14 -2.4337021468262635e-01 4.6659433642728905e-02 -6.1110664501270184e-01
15 -2.1936997101927893e-02 5.9238263972968364e-01 2.1493099548264527e-01
16 1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02
17 -1.1020604609843586e+02 7.6481296254913858e+01 2.9430701446263464e+02
18 -1.6570656719723909e-02 -2.7996966177077785e-02 2.6456326954440619e-02
19 7.4243353115058947e-04 6.3524893127716046e-04 1.8675586277048476e-04
20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04
21 -1.1415041486189516e+01 -1.3016363071591645e+01 3.6007276733401099e+01
22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01
23 2.8642463575982458e+01 1.7191026881086707e+01 -8.9781146989020968e+00
24 5.8150644491939154e+00 -3.3774314134628064e+01 1.7867788752379695e+01
25 -2.3666545027773044e+01 3.8106021846559952e+00 -1.9896269873584632e+01
26 1.7843812244577855e+01 2.9960339884741117e+01 2.0167430316952100e+00
27 8.2825859209946024e+00 -3.6194570066818969e+01 1.4492694351988913e+01
28 -2.8773892796642542e+01 1.2366374307374247e+01 -1.9468877181285176e+01
29 2.0497044211022661e+01 2.3831279505404666e+01 4.9748677441078746e+00
run_vdwl: 79.459582219472
run_coul: 0
run_stress: ! |2-
2.8197379297818031e+02 3.0260558095059764e+02 3.8765574362116956e+02 -1.0905901632823100e+02 3.0930722299390514e+01 5.9721064287049053e+01
run_forces: ! |2
1 5.7364816733270043e+00 4.8826091245220319e+01 4.0484055230609655e+01
2 1.5152543625514337e+01 1.2330478535741458e+01 -1.7629500449007072e+01
3 -2.1945576997338240e+01 -5.9228685158029649e+01 -2.2165382878034098e+01
4 -5.5101442494614994e-01 1.6279902820586076e-01 -4.0083522160429147e-01
5 -1.6314686953713331e-01 -2.7035079466371192e-01 8.3673889091302278e-01
6 -1.0091977557231503e+02 9.9705750812750679e+01 2.7903332958229683e+01
7 2.3325576535716728e+00 -1.8741937876977101e+01 -9.8326617643256895e+01
8 7.4406947659069260e+00 -9.3083477405389781e-01 5.9587690755476338e+01
9 9.2198929941443168e+00 1.0023247338277198e+01 4.0746752969806359e+01
10 8.0632692845063744e+01 -9.0477073735512889e+01 -3.1328725861429071e+01
11 -2.1251972838611299e-01 -4.3086218339213173e-01 -7.4767276338663180e-01
12 1.6881949522637432e+00 6.7402869524616305e-01 -9.0424908298899653e-01
13 5.3581867495519786e-01 -2.0297962207577527e-01 -7.9144916257942836e-03
14 -2.1326514213286024e-01 3.2884447390125957e-02 -5.3175547144697932e-01
15 -3.5029703079029570e-02 6.0353442532597712e-01 2.3165386387703416e-01
16 3.1617401865739485e+01 -2.3194664672557987e+01 -8.0374807668659074e+01
17 -3.0297787034018821e+01 2.1146243292953393e+01 8.2614363246853188e+01
18 -1.6270158686193692e-02 -2.7332194137397819e-02 2.6134484038471462e-02
19 4.5449712778471369e-04 3.9472342243307532e-04 1.0871666744021695e-04
20 -4.5449712778471369e-04 -3.9472342243307532e-04 -1.0871666744021695e-04
21 -8.2830369813115379e+00 -8.8565148940098286e+00 2.6034439647522099e+01
22 -1.2775982418697025e+01 -3.2766248662529702e+00 -1.9601532969236267e+01
23 2.1059019400008562e+01 1.2133139760262798e+01 -6.4329066782858337e+00
24 7.2400848235609949e+00 -2.6724510040594957e+01 1.5960418840724049e+01
25 -2.1148553033910595e+01 3.1132710884148063e+00 -1.7903420226707137e+01
26 1.3900713253902822e+01 2.3607710307365942e+01 1.9310149243610120e+00
27 5.4940239114605429e+00 -2.6311053976203734e+01 9.5893098426576113e+00
28 -2.0254974355059364e+01 8.7487110559286130e+00 -1.3477284741487235e+01
29 1.4766811979998725e+01 1.7565534755378685e+01 3.8867004920868924e+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: Sat Aug 1 14:17:47 202
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: 749.23722617441
init_coul: -115.714526063965
init_stress: ! |2-
2.1559691230537778e+03 2.1546429802806128e+03 4.6244181596469462e+03 -7.5447399644881307e+02 1.8504482547246504e+01 6.7695730365957650e+02
init_forces: ! |2
1 -2.0808159366113301e+01 2.6957085627556881e+02 3.3326091186409838e+02
2 1.5814552251663437e+02 1.2722638533470216e+02 -1.8778418186792376e+02
3 -1.3528789397830889e+02 -3.8713169629058189e+02 -1.4565938158191668e+02
4 -7.8963291786874441e+00 2.1653618682046223e+00 -5.8931479296969549e+00
5 -3.0072184111780342e+00 -3.3464799315384419e+00 1.2050900215889801e+01
6 -8.3016884156625963e+02 9.6028173293429586e+02 1.1478145222997418e+03
7 5.7955226384344677e+01 -3.3539342089035546e+02 -1.7138119612808478e+03
8 1.4288599715633461e+02 -1.0506437305740384e+02 4.0261390470309573e+02
9 8.0884180878372575e+01 7.9628273903445660e+01 3.5170902931849406e+02
10 5.3092815505649810e+02 -6.1000616661152947e+02 -1.8382754791839582e+02
11 -3.2875402100513678e+00 -4.8096402553620416e+00 -1.0279557931310421e+01
12 2.0556137810359335e+01 9.9272737143900578e+00 -6.3580767270175160e+00
13 7.9845501688259626e+00 -3.1636483961622188e+00 -3.5177660453980525e-01
14 -4.5111994339547987e+00 1.1147207059824420e+00 -8.8738880008011343e+00
15 9.9620102747657605e-02 8.3369989895995555e+00 1.9558445969812261e+00
16 4.6247936308866321e+02 -3.3126238919181316e+02 -1.1872242369266742e+03
17 -4.5578949996988541e+02 3.2158614938384039e+02 1.1988210714836878e+03
18 5.4743055161645371e-01 5.4780591815082325e+00 -8.4728359012845793e+00
19 1.9226609847346732e+00 -1.0877243406719046e+00 5.9231308015420181e+00
20 -2.9958830141876396e+00 -4.2805617795160336e+00 4.4743793370157681e+00
21 -6.9654915138781291e+01 -7.6773981505897808e+01 2.1651976711566067e+02
22 -1.0630307579443770e+02 -2.6929399973923410e+01 -1.6338765604483254e+02
23 1.7547924478995122e+02 1.0420741190881466e+02 -5.2564350006330692e+01
24 3.4938531057260420e+01 -2.0179167399146553e+02 1.0678921149588115e+02
25 -1.4537841557799754e+02 2.0599963742107246e+01 -1.2126454014021749e+02
26 1.0986723868307301e+02 1.8094873853659178e+02 1.3832474525814424e+01
27 4.9510154330081832e+01 -2.1610575460234838e+02 8.6754629656822544e+01
28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02
29 1.2681874074605287e+02 1.4324063401171372e+02 3.1536006009714757e+01
run_vdwl: 147.008057550173
run_coul: -109.411993197965
run_stress: ! |2-
6.0820784761336290e+02 6.2909367646211854e+02 4.5592747121783481e+02 -3.0875651605601536e+02 -2.9254604713703628e+01 1.3119770190009501e+02
run_forces: ! |2
1 1.5134473196301899e+01 7.9297372642048387e+01 6.1698261607518290e+01
2 1.9492354063491280e+01 1.2180225814150159e+01 -2.5467933293207761e+01
3 -2.4608897019259976e+02 1.0335292874082795e+02 8.5076026454062657e+01
4 -8.8270147103313903e+00 3.3293331495059153e+00 -6.5208672113494437e+00
5 -2.3322399271900935e+00 -1.8342317405423807e+00 1.0393568418565797e+01
6 1.1541029951927480e+02 -9.9127817108479533e+01 -1.4177223658797249e+02
7 4.1974984913950211e+00 -1.0742403001406398e+01 -4.1304879171141707e+01
8 -2.0077234922620988e+01 2.2552628467874136e+01 5.6805753445670071e+01
9 1.3672702035007825e+01 6.2632192141841729e+00 5.3086668384005144e+01
10 6.4044904397682686e+01 -7.5494440461564480e+01 -7.5591655488264394e+01
11 -7.3602640356129116e+00 -6.8054301152790835e+00 -1.7159096070543988e+01
12 1.7518728594475672e+01 1.1390704850320676e+01 -6.5432336920221772e+00
13 7.2750827371955040e+00 -2.6817325502156359e+00 -4.3336915876618881e-01
14 -4.2823797713588414e+00 9.0575393460082532e-01 -7.1761777836347234e+00
15 -2.8162107618009602e-01 7.8029127584300211e+00 1.9463937752641929e+00
16 5.2669770930132493e+01 -6.8368608525725733e+01 1.3871323292392928e+01
17 -1.8329249948630331e+01 1.7480034937441982e+01 3.6736045842799314e+01
18 -4.8101494694124480e-01 5.6390132977311653e+00 -7.0115344414881982e+00
19 2.3578280811370878e+00 -1.3232246833708847e+00 5.7361157467409898e+00
20 -2.8026057371621729e+00 -4.2259515213575769e+00 3.7472565742152164e+00
21 -9.8227230053510546e+00 -8.7706613544879826e+00 3.5182635435421481e+01
22 -1.8061047413316121e+01 -5.3220347857558936e+00 -2.6849518874783598e+01
23 2.7161081898168934e+01 1.4826998706582364e+01 -7.4311157820847571e+00
24 1.1514028919324179e+01 -3.1384309863154904e+01 2.0791377972802547e+01
25 -2.9773914267061652e+01 3.0778124815551657e+00 -2.4785719485435660e+01
26 1.7398255476045538e+01 2.8016686360772457e+01 3.0305971280808950e+00
27 1.9298046896192673e+00 -3.3193481194535309e+01 9.6773399225664285e+00
28 -2.4055556840788153e+01 8.9967283754341736e+00 -1.5744716788519868e+01
29 2.2799023765892649e+01 2.4161973174416243e+01 6.0126898291090143e+00
...

93
unittest/force-styles/tests/mol-pair-lj_expand.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 14:23:58 202
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 2.0 0.2
2 2 0.005 0.9 0.05
2 4 0.005 0.5 0.0
3 3 0.02 3.0 0.1
4 4 0.015 2.8 0.2
5 5 0.015 3.0 0.1
extract: ! |
epsilon 2
sigma 2
delta 2
natoms: 29
init_vdwl: 869.656344368552
init_coul: 0
init_stress: ! |2-
2.6149341679527661e+03 2.4651524709198543e+03 6.9894859705680365e+03 -7.6909378034189785e+02 -1.7265844171013239e+02 1.1086801931546745e+03
init_forces: ! |2
1 -4.9878122503810872e+01 2.2872990723855798e+02 3.4368542907127500e+02
2 1.7586678181764429e+02 1.4471911643287231e+02 -2.0699099182613350e+02
3 -1.2509984796132211e+02 -3.6790091921700440e+02 -1.3721982779318401e+02
4 -3.8333838554466113e+00 1.0309454896141763e+00 -2.7266033991472547e+00
5 -1.2997647212308270e+00 -2.1269491668970559e+00 6.1515390574067021e+00
6 -9.2366652265389212e+02 1.2326579277667861e+03 2.2678666889538281e+03
7 1.0284030884984543e+02 -5.6479837727620372e+02 -2.8591441658628451e+03
8 1.6970785095260220e+02 -1.4669495106664698e+02 3.8219071293117327e+02
9 9.0007653623391732e+01 9.6946439385339971e+01 3.9831322398687576e+02
10 5.5237745347693499e+02 -6.2011464450038147e+02 -1.8837198235891518e+02
11 -1.1643333528721298e+00 -2.9342459063397426e+00 -4.7990707523827840e+00
12 7.7614996014826803e+00 4.2494162473743833e+00 -3.3242112935925650e+00
13 3.8716439892399950e+00 -1.5356894123024070e+00 -7.0810874230311738e-02
14 -1.6390627494405290e+00 3.3036716478669353e-01 -4.2239177272982387e+00
15 -1.0126374195441018e-01 4.0736008973938738e+00 1.4482318777909229e+00
16 7.2330855370055008e+02 -5.0765144063530613e+02 -1.9023796622795021e+03
17 -7.1903028710405056e+02 5.0104340216734545e+02 1.9095845432261774e+03
18 -1.7150738829017968e-02 -2.7783261522075688e-02 2.4661828851699673e-02
19 2.7435053972021142e-04 -2.3936983571390328e-06 1.0740403365249039e-03
20 -6.9924407121760214e-04 -6.7858464787771760e-04 2.3737657840070317e-04
21 -1.0877422050215735e+02 -1.2327803921619302e+02 3.3921123739052558e+02
22 -1.6209423673265218e+02 -3.9281781167009385e+01 -2.5430821866532972e+02
23 2.7086139380036491e+02 1.6256805672942514e+02 -8.4895436190253065e+01
24 5.3189619644797098e+01 -3.1928260088316540e+02 1.6758174394438498e+02
25 -2.2206755381100328e+02 3.5748449127831321e+01 -1.8669001511952405e+02
26 1.6886735000935209e+02 2.8352549096344302e+02 1.9088828192264852e+01
27 8.0791097396502110e+01 -3.4145820848332988e+02 1.3823799113869208e+02
28 -2.7341726154320116e+02 1.1750274135971229e+02 -1.8499697414648216e+02
29 1.9263223000268806e+02 2.2396045020016581e+02 4.6755745272658565e+01
run_vdwl: 105.769870653234
run_coul: 0
run_stress: ! |2-
5.5919886341401138e+02 5.9056277429748297e+02 3.1556412799897203e+02 -3.2712598325824143e+02 -5.7456535749279233e+01 1.3388321144586834e+02
run_forces: ! |2
1 1.2622577840854714e+01 7.2306152095506903e+01 5.1769027477994335e+01
2 1.5111286588611829e+01 1.1521466961735610e+01 -1.8434221843849684e+01
3 -2.9785865257622436e+02 1.5761055970006069e+02 1.0159294246172287e+02
4 -4.3795721911063037e+00 1.5878306538385780e+00 -3.1596999407686672e+00
5 -9.5071790273647028e-01 -1.4384908245629466e+00 5.4249439302793379e+00
6 1.9467784787513247e+02 -1.6889033651714735e+02 -1.5959182509696740e+02
7 5.5989145131974816e-01 -2.9221015393805496e+00 -1.4498033502167790e+01
8 -3.0623870714029255e+01 3.0924217565886220e+01 4.0597797245425369e+01
9 8.5808028467165798e+00 1.0656401306446934e+01 3.9380906132616040e+01
10 7.1399064824194994e+01 -7.6240017026572815e+01 -6.2756068590520222e+01
11 -3.6075629424513789e+00 -4.5730802480655965e+00 -9.2804470665442800e+00
12 6.6930673996903005e+00 5.1681293769967382e+00 -3.7755027135657038e+00
13 3.5483144276309622e+00 -1.3439679938041256e+00 -5.3395540960037874e-02
14 -1.3689466943334485e+00 2.2046638215986786e-01 -3.4984532715968801e+00
15 -1.8924963590809024e-01 4.0245776731453899e+00 1.5176965343067166e+00
16 3.1183467182781921e+01 -4.2137510917953882e+01 1.9157672319256250e+01
17 -5.3668488492829391e+00 3.5478069644324060e+00 1.5597950165237275e+01
18 -1.6449475041133567e-02 -2.6608771633793087e-02 2.2963405901219255e-02
19 2.3563475613184851e-04 -5.7083898477123822e-06 1.0194085847430878e-03
20 -6.1262823675532394e-04 -5.9264442034338664e-04 2.2734457428664768e-04
21 -6.5968572733843196e+00 -8.4218337453890193e+00 2.8199418649066065e+01
22 -1.3103053873612744e+01 -3.1051875366645176e+00 -2.1422496054647837e+01
23 1.9691608113258347e+01 1.1536423242212930e+01 -6.7678787066037884e+00
24 9.6021427524893372e+00 -2.5736123640772611e+01 1.7476473623252115e+01
25 -2.1697758784945854e+01 4.1408174402756943e+00 -1.8717977235982890e+01
26 1.2083784780634586e+01 2.1585943205769777e+01 1.2200057474152532e+00
27 1.3277093755251768e+00 -2.8209541991146107e+01 7.8324357336334520e+00
28 -1.7285320765557636e+01 8.1620186911777957e+00 -1.1711536653507673e+01
29 1.5963673213253486e+01 2.0052587846257904e+01 3.8760560384175684e+00
...

88
unittest/force-styles/tests/mol-pair-zbl.yaml Normal file
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@ -0,0 +1,88 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 14:40:56 202
epsilon: 1e-12
prerequisites: ! |
atom full
pair zbl
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: zbl 6.0 8.0
pair_coeff: ! |
1 1 6 6
2 2 7 7
3 3 2 2
4 4 8 8
5 5 8 8
extract: ! ""
natoms: 29
init_vdwl: 7659.78864729282
init_coul: 0
init_stress: ! |2-
1.0415582590870607e+04 7.6650834162083220e+03 1.0439252856553290e+04 2.5596048044422173e+03 3.0124819851995339e+03 3.1820337888462433e+02
init_forces: ! |2
1 -2.2542994003957543e+02 -5.1060098681617667e+01 4.0347857424780489e+02
2 3.4577083359698162e+02 3.3685520680037718e+02 -3.5822575606113577e+02
3 6.7803524822805150e+02 3.5041605742952918e+01 -3.5973365717787033e+02
4 -8.1435483737017864e+02 2.2040302503488724e+02 -5.9600496971807377e+02
5 -2.1098149794828873e+02 -3.3211419169403018e+02 1.0436613835448372e+03
6 -8.2890414951676959e+01 1.2662872377402863e+02 4.4419168854059973e+02
7 -3.4933561767489557e+01 -1.2862615656113786e+02 -7.5679157616565556e+02
8 -1.4121263369322625e+02 -1.1033902272425101e+02 -3.6118069120365419e+02
9 9.6548819116815508e+01 2.0268102520680853e+02 6.9609771093543122e+02
10 8.2081861458362894e+01 2.1490650712233170e+02 6.7445716255836055e+02
11 -2.7501689233760135e+02 -6.4133498620939258e+02 -8.2553901088867485e+02
12 -2.3615488711480938e+02 -3.7888289335691354e+02 4.2996850297343212e+02
13 9.8935291305371584e+02 -3.9189750474549146e+02 1.7018311700058804e+00
14 -3.2832071820042842e+02 9.7497535588805903e+01 -1.0618621904436229e+03
15 2.3055758343906216e+01 1.0120518405325419e+03 3.8891597588280223e+02
16 3.2227084064879330e+02 -3.2695798347441854e+02 -3.9821352740167811e+02
17 -1.9854909421955128e+02 1.0232019867884715e+02 6.4706977243713209e+02
18 -1.1566572082702035e+02 -5.0501643104534077e+02 1.7898174341428191e+03
19 -1.0355702113877055e+03 -6.8475355459343962e+02 -1.1421488215661611e+03
20 1.1567674196196679e+03 1.2055449851050330e+03 -6.6488194022913558e+02
21 -5.1058544802526296e+02 -6.2261629140978403e+02 1.8034429453697849e+03
22 -1.0303570756215665e+03 -2.8539796910931136e+02 -1.4390448865116666e+03
23 1.5447003640765877e+03 9.0276889248204111e+02 -3.6857689984703075e+02
24 3.7449672053766920e+02 -1.6372851095368626e+03 9.3992532704319444e+02
25 -1.3650957109281208e+03 1.2266441813281180e+02 -1.1043056560675363e+03
26 9.9428420996192301e+02 1.5187168737580159e+03 1.7245912236800172e+02
27 2.8071648439996488e+02 -1.7944615572570910e+03 6.4638439317319535e+02
28 -1.4822931703357754e+03 5.2788334997428888e+02 -9.7294220179957915e+02
29 1.1993303417258362e+03 1.2647795624653104e+03 3.2787996069407274e+02
run_vdwl: 1597.67938098158
run_coul: 0
run_stress: ! |2-
2.2131788132852066e+03 2.2584320728186476e+03 2.7465571540710180e+03 -2.8644772512795839e+02 -1.8548106098712325e-01 3.1461651502100391e+01
run_forces: ! |2
1 -3.3397827266233826e+01 9.2719545607910007e+01 1.2564487829192640e+02
2 7.2935903882937254e+01 9.6314224427719935e+01 -7.3446962912029434e+01
3 -1.3017211282527197e+02 8.2009932327349446e+01 2.3509558716835954e+01
4 -1.1360941255175152e+02 2.5171965717762198e+01 -6.6147621394233397e+01
5 -5.2699653220814930e+01 -3.7263837943923370e+01 1.1724677805654935e+02
6 -1.8145530220345751e+01 -9.4294775999163303e+00 8.0828014072607658e+01
7 -4.4188635874992706e+01 -5.4261241330323671e+01 -3.3346599907912366e+02
8 -2.7183677992414690e+01 -2.3268547683291182e+01 3.7324606242905666e+01
9 1.0606951289675619e+01 7.4914137900025480e+01 1.6151489059667983e+02
10 -8.4154190777535746e+01 -1.4037604345380635e+02 2.3135227572074236e+01
11 -4.0298192926874684e+01 -1.0434794609504070e+02 -9.0083998147218509e+01
12 1.3937116170542836e+02 9.4226613013197877e+01 -7.8644408408283610e+01
13 1.3213694350083796e+02 -3.3906965043667526e+01 -8.0092372719519851e+00
14 1.6151643690612822e+01 2.1088000961637619e+01 -1.3705543456388733e+02
15 3.3570667553727567e+01 1.2909477821460365e+02 3.6360533691970794e+01
16 2.0156880902174672e+02 -2.5009607151098638e+02 -1.0889674623429238e+02
17 -7.5809448797016898e+01 1.9040931443108217e+01 2.9609170051581680e+02
18 8.4136814114318614e+00 -7.1697152333493825e+00 6.7566829269964614e+01
19 -4.3086952586539617e+01 -2.1527634266490139e+01 -6.1527721947855987e+01
20 4.1990309443939729e+01 4.5473990311662398e+01 -3.0042800660705627e+01
21 -1.8052080726424052e+01 -2.8549862755166224e+01 7.5406885748417210e+01
22 -3.5594417055460326e+01 -9.5139205858225218e+00 -5.9814008330995456e+01
23 5.7725140267424919e+01 3.2145578672846270e+01 -2.0354406160061416e+01
24 2.1766991303226565e+01 -7.0004990850740526e+01 4.5951723753706908e+01
25 -4.9101066522934538e+01 2.0527583186968833e+01 -2.9978487509696063e+01
26 3.4338908953712291e+01 6.0717750996678035e+01 3.5720436041120567e+00
27 8.0099050107556398e+00 -7.9876654894156658e+01 2.5402516730363104e+01
28 -5.2671989874270409e+01 2.4309289636209993e+01 -3.5589881297164752e+01
29 3.9578172183424321e+01 5.1838586829000988e+01 1.3501527053568978e+01
...