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add tests for long-range dispersion styles

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This commit is contained in:
Axel Kohlmeyer
2020-07-04 22:55:59 -04:00
parent 3f068f7671
commit 6e580bbdb5
4 changed files with 387 additions and 0 deletions
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93
unittest/force-styles/tests/kspace-ewald_disp.yaml Normal file
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---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:54:40 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style ewald/disp 1.0e-8
kspace_modify gewald 0.2
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: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
21 3.5044728007413473e-01 -9.3409533495151215e-02 -2.8351450447501009e-01
22 -1.9393531818640991e-01 7.4463999162627650e-02 9.1938587186188733e-02
23 -1.4010553194497077e-01 3.6854246593134396e-02 1.1346923195883814e-01
19 -1.2237096830862593e-01 -1.4978784415932478e-01 1.1091393121099030e-01
18 3.1189319580443742e-01 3.0776951049354162e-01 -2.9782303023822382e-01
20 -1.7728898716521471e-01 -1.6922685069135737e-01 1.4537920894336245e-01
28 2.1386805715356283e-01 -1.1765120052232542e-01 1.2160598068903128e-01
4 5.2554389464700868e-02 7.2271268686880377e-03 8.6550872490401814e-03
10 -1.9865942211620951e-02 2.3170767946339311e-02 2.3113981421879221e-02
11 -2.6965011515672752e-02 3.2958817030299577e-02 2.8029380859552581e-02
12 1.4704570941382863e-01 -7.4819923132298738e-02 -1.0003360719561011e-01
14 -4.7514998524225027e-02 2.4068382318264563e-02 2.8699425945735144e-02
3 -9.5339021942424333e-03 -1.5009950450696385e-03 -2.3819810623586304e-03
6 1.1969118776453400e-01 7.6156776068362853e-02 8.2711924684665580e-02
7 -6.3737092533241904e-02 -8.6274573857585524e-02 -8.0062125934028949e-02
15 -4.5583900730642862e-02 1.1248631065650709e-02 3.2480547791234556e-02
8 -4.1500792212087450e-03 -1.0975545965190982e-01 -1.1358527334245705e-01
9 3.7842614099269489e-03 5.8434687161701762e-02 7.4791461309593285e-02
16 -1.9966970504496079e-01 1.6201763783265064e-01 1.8917078304656004e-01
17 1.3607284199842012e-01 -1.4862839999630270e-01 -1.4057939015781190e-01
5 5.1134384959283588e-02 9.7306210859324036e-03 1.0481701139308368e-02
13 -6.0482957431925395e-02 2.6861445702503699e-02 3.7732017124094949e-02
2 4.2129544046531013e-02 -6.0613304617333219e-02 7.1897086989516967e-02
1 -1.5359682600746591e-01 3.1513935569027332e-02 -7.6362715065790149e-02
27 -3.3268495571288625e-01 1.7659957024928821e-01 -1.8831493456188514e-01
29 1.5756663368004187e-01 -5.6921648551559623e-02 8.3950498464223297e-02
24 1.7823848658639291e-01 3.1271104176745662e-01 1.4077266680681405e-01
25 -2.7159534078638990e-02 -1.2483501476536486e-01 -2.5848902354118405e-02
26 -1.3978026154384118e-01 -1.7836244842988697e-01 -8.7287038433335074e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
21 3.5455481895372609e-01 -1.1747213799606931e-01 -2.7153323698836263e-01
22 -1.9597329228971030e-01 8.6163188748671043e-02 8.8768448969550398e-02
23 -1.4069009202321978e-01 4.7155301528435702e-02 1.0864344741902889e-01
19 -1.2638062952721285e-01 -1.5702881490198306e-01 1.0991030898118467e-01
18 3.2398175811172431e-01 3.2679616866579642e-01 -2.8839563918461225e-01
20 -1.8426473351667028e-01 -1.8001654992675339e-01 1.4247375482690294e-01
28 2.1494386716472622e-01 -1.1601201834085181e-01 1.1525947738626424e-01
4 5.2770066475408009e-02 6.8071164226195359e-03 6.7183443764792031e-03
10 -2.0506179819220656e-02 2.3757997485892610e-02 2.1258927959209240e-02
11 -2.7729826204133584e-02 3.4328453007554646e-02 2.6048669604111854e-02
12 1.4978849443285450e-01 -7.5702211240702394e-02 -9.2725383317014395e-02
14 -4.8353214411950708e-02 2.4585433180619863e-02 2.6716896438988967e-02
3 -9.4699042180547335e-03 -1.4347533114199436e-03 -1.8680749006597026e-03
6 1.1720787447852149e-01 7.5943383913413778e-02 6.9069604251686983e-02
7 -6.2265418927775130e-02 -8.7713387989539010e-02 -7.0417651015392033e-02
15 -4.6114444007539619e-02 1.0941391333662358e-02 2.9836552088380347e-02
8 -1.0392109030308579e-04 -1.1124471896924665e-01 -1.0008801432982679e-01
9 6.9424621676554066e-04 5.8940205711340662e-02 6.6305228803047470e-02
16 -2.0359253373835512e-01 1.6630353142205662e-01 1.7862190375297360e-01
17 1.3931348283662512e-01 -1.4998358801992326e-01 -1.3186011141742607e-01
5 5.0741597149159795e-02 9.7173202717016783e-03 8.1934681538241190e-03
13 -6.1288731983262019e-02 2.7276880193503682e-02 3.5414115912437948e-02
2 3.7999520337955200e-02 -6.4313758942463967e-02 6.5390226490930597e-02
1 -1.4970266486362649e-01 3.4372403672876202e-02 -6.5598363251004863e-02
27 -3.3409553366583589e-01 1.7551465655108667e-01 -1.7845147145117968e-01
29 1.5796367096457195e-01 -5.6659796493483371e-02 7.8178423101572581e-02
24 1.8405465572886232e-01 3.1006078095362211e-01 1.3971862547044434e-01
25 -3.1717403234978236e-02 -1.2410865812518451e-01 -2.8711571503467006e-02
26 -1.4176552932905223e-01 -1.7697381880523280e-01 -8.6876906628073472e-02
...

98
unittest/force-styles/tests/kspace-pppm_disp.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:42:46 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace pppm/disp
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style pppm/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.0001
kspace_modify force/disp/kspace 0.0001
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: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
21 5.1856078985868748e-01 5.4286369900383946e-01 -1.1629548448112217e+00
22 -2.9453203186310561e-01 -1.2298517581800579e-01 5.8298446327656417e-01
23 -2.8798525508617628e-01 -2.9277384310982069e-01 5.5631883230473311e-01
19 -2.5943625055063552e-01 -7.7424664817058075e-01 7.7105598825784205e-01
18 7.3073447842843697e-01 1.5456517706476165e+00 -1.3881786189152425e+00
20 -3.9409193306020063e-01 -7.0311103081800397e-01 7.3171724735825838e-01
28 5.7118802318719697e-01 -9.1790362144713655e-01 5.4063664762362018e-01
4 1.6298334392186001e-01 2.8852998121155785e-02 -7.8001870192804301e-02
10 -5.1688860412299732e-02 1.1069131972556998e-01 -1.4422029760641018e-02
11 -8.4689879014877567e-02 1.5099315128201385e-01 -3.9231342171032482e-02
12 4.5754413592856324e-01 -4.2644798732419203e-01 3.4587713272776099e-02
14 -1.7231427635439311e-01 1.3653099051440773e-01 1.0392517900382616e-02
3 -3.4442019204993776e-02 -9.3084265705559201e-03 1.9948062593918476e-02
6 5.6503043750681547e-01 4.1669523695312694e-01 -6.7638762789940177e-01
7 -3.4224573609225761e-01 -3.9969025648193807e-01 3.9331747574353598e-01
15 -1.3787738525453136e-01 8.5569383313900890e-02 -1.4365596088639342e-02
8 -1.4133104817558173e-01 -6.1685379025178266e-01 3.3931746247275690e-01
9 1.8219762842629447e-01 3.2009822438506108e-01 5.0881307415430344e-02
16 -3.4322564049767529e-01 4.3371634002719467e-01 5.3259611461996559e-01
17 1.3414272902027827e-01 -4.1322529619989523e-01 -7.8812436023822330e-01
5 1.6024289215274939e-01 7.5428818243420681e-02 -3.7746221021847375e-02
13 -1.5596780771652480e-01 1.1607584791853871e-01 2.6865880727318679e-02
2 2.1712968391252865e-01 -2.7928074366230488e-01 -1.3471540092050271e-01
1 -5.2239274595260377e-01 8.2051545838638926e-02 2.1533594872577796e-01
27 -8.5917998608368551e-01 1.6512375345809682e+00 -9.3680672469647241e-01
29 4.1157232710948077e-01 -8.0588020597430854e-01 4.4297396621273438e-01
24 6.2753212289143226e-02 1.7443957850078431e+00 -2.7814103511631749e-01
25 1.2986161847566247e-01 -7.0443921851059021e-01 2.2578528893289138e-01
26 -2.2254044489815408e-01 -9.7470640122418017e-01 7.4360754393838199e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
21 5.2066009701960314e-01 4.5571443305100623e-01 -1.1108598518333677e+00
22 -2.9107834629616586e-01 -8.0497477522859240e-02 5.6024739859315908e-01
23 -2.8876713264899745e-01 -2.5703387167930841e-01 5.3126570284262120e-01
19 -2.7106696834001293e-01 -7.9194312621714946e-01 7.5606651211432185e-01
18 7.7452008995829946e-01 1.6011444047726655e+00 -1.3411322168113018e+00
20 -4.2067655928384373e-01 -7.3392054945806307e-01 7.0888202959420465e-01
28 5.7554532172587547e-01 -9.1140444939432919e-01 5.1430957347148387e-01
4 1.6407381855056383e-01 2.7543938475130193e-02 -8.1661581356721150e-02
10 -5.3416314221740278e-02 1.1162618983650968e-01 -1.9056641645871449e-02
11 -8.6656970242551659e-02 1.5453217880208570e-01 -4.3260381279499001e-02
12 4.6288691282310673e-01 -4.2627837746592667e-01 5.4462739370260041e-02
14 -1.7364037420795264e-01 1.3763067533091650e-01 5.7227400403418935e-03
3 -3.4158170757264558e-02 -9.1103261207296782e-03 2.1028676279207004e-02
6 5.5884729382593001e-01 4.1070142934376447e-01 -7.0845348633501992e-01
7 -3.4252252527437221e-01 -4.0296980894006790e-01 4.1421689645046306e-01
15 -1.3812467569056366e-01 8.4189156909136961e-02 -2.2189341342460447e-02
8 -1.2877561688365935e-01 -6.1352311889191036e-01 3.7338101000182949e-01
9 1.7184965325088697e-01 3.1557352568596020e-01 2.9184166119259117e-02
16 -3.5518552594903907e-01 4.4020942703743737e-01 5.1103809813358358e-01
17 1.4412978952630370e-01 -4.0716931379454907e-01 -7.6542748790711279e-01
5 1.5799678274593251e-01 7.5131693267264987e-02 -4.3093731778577164e-02
13 -1.5766510993381447e-01 1.1677248234706526e-01 2.0765584923218609e-02
2 2.0293760460299323e-01 -2.8570862018872928e-01 -1.4764907546753314e-01
1 -5.0900177582262485e-01 8.3541312455290506e-02 2.3847626961058718e-01
27 -8.6783221211897554e-01 1.6459489485709438e+00 -8.8842216441923438e-01
29 4.1454387039291690e-01 -8.0467652852066884e-01 4.1582695642803946e-01
24 7.7134065972372615e-02 1.6939505189398492e+00 -2.6162012559650094e-01
25 1.1769649020691619e-01 -6.8190526715829103e-01 2.1287906705716717e-01
26 -2.2425351293012197e-01 -9.4806947947244569e-01 6.5072664743451220e-02
...

98
unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:24:41 202
epsilon: 2.5e-9
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 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: 749.373775521848
init_coul: 225.821815126925
init_stress: ! |2-
2.1566619777740902e+03 2.1561339369037219e+03 4.6267173221155736e+03 -7.5508635166800991e+02 1.8219495486319847e+01 6.7619475900149655e+02
init_forces: ! |2
21 -6.9663077752668514e+01 -7.7247842870041893e+01 2.1698923839494989e+02
22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02
23 1.7552279743617564e+02 1.0442576746894673e+02 -5.2822891559610461e+01
19 1.9902577614639423e+00 -7.2127770268183056e-01 5.5221988819092536e+00
18 3.5638625258145490e-01 4.7708005940782092e+00 -7.8562962420657412e+00
20 -2.9135477975119137e+00 -3.9876270289423439e+00 4.1253800349019452e+00
28 -1.7608392919959783e+02 7.3301696261828440e+01 -1.1852448703320457e+02
4 -7.9525168436030773e+00 2.1530554166296176e+00 -5.8369678142768118e+00
10 5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02
11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01
12 2.0391732170892919e+01 1.0150596216961747e+01 -6.4978637469860816e+00
14 -4.4396727557663969e+00 1.0430005884558371e+00 -8.8469672403790529e+00
3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02
6 -8.3040950136399044e+02 9.6005842246557552e+02 1.1483426903619145e+03
7 5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03
15 1.4998024458760750e-01 8.2845477274856112e+00 2.0021371706680275e+00
8 1.4294493171390297e+02 -1.0474128177423346e+02 4.0227521160525629e+02
9 8.0782715664878268e+01 7.9461644781068358e+01 3.5173834803878833e+02
16 4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03
17 -4.5576220588835747e+02 3.2170885473451676e+02 1.1992075674372097e+03
5 -3.0584210326688970e+00 -3.3883621918483655e+00 1.2083104660267935e+01
13 8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01
2 1.5804318302709490e+02 1.2736090910218131e+02 -1.8761883353245216e+02
1 -2.0622981429393807e+01 2.6956534558011725e+02 3.3304204925517143e+02
27 4.9787264851761520e+01 -2.1702378491087205e+02 8.7171908546104049e+01
29 1.2668890412925685e+02 1.4371750554769054e+02 3.1331418002784233e+01
24 3.5025338162767611e+01 -2.0265091634797420e+02 1.0716856771722603e+02
25 -1.4546282924538690e+02 2.0973208751614084e+01 -1.2144531001524807e+02
26 1.0987377305379422e+02 1.8142227933955789e+02 1.3660221686848063e+01
run_vdwl: 147.102364449349
run_coul: 231.547234893114
run_stress: ! |2-
6.0919934118071239e+02 6.3107471521131993e+02 4.5857012318705995e+02 -3.1004403425353422e+02 -2.9997157619130096e+01 1.3052867733884497e+02
run_forces: ! |2
21 -9.8169830353169907e+00 -9.2669725250391188e+00 3.5600823008740939e+01
22 -1.7981884124423797e+01 -5.1466604402270937e+00 -2.7099256232094518e+01
23 2.7159949528736021e+01 1.5032360508548862e+01 -7.6945205386426236e+00
19 2.4125453765660763e+00 -8.7915573144057468e-01 5.4231247641999305e+00
18 -6.3511714051266999e-01 4.8016018397768159e+00 -6.5708472215915563e+00
20 -2.7248412496986525e+00 -3.8904055262085024e+00 3.4618835682768090e+00
28 -2.4164812531595764e+01 9.4962047242377423e+00 -1.5922767590798220e+01
4 -8.8802501201458810e+00 3.3242344664852630e+00 -6.4498814606261714e+00
10 6.4065528250627793e+01 -7.5533327610494879e+01 -7.5547040409161468e+01
11 -7.3191433509572548e+00 -6.8856552787967793e+00 -1.7097166892623680e+01
12 1.7335565084896462e+01 1.1587180404709747e+01 -6.6964789973567180e+00
14 -4.2028744890021663e+00 8.3860835839777936e-01 -7.1471580735433990e+00
3 -2.4626133633956260e+02 1.0354035883241509e+02 8.5144455581577418e+01
6 1.1513979120129747e+02 -9.9341734829867377e+01 -1.4128601583311328e+02
7 4.4093114886184308e+00 -1.0659980678044519e+01 -4.1678743692198765e+01
15 -2.3354928682031384e-01 7.7706840682891771e+00 2.0010265861877201e+00
8 -1.9868169606612661e+01 2.2747117382132245e+01 5.6457083742188118e+01
9 1.3497169620877925e+01 6.1641437968071635e+00 5.3035465738468233e+01
16 5.2780263247990256e+01 -6.8530904228861573e+01 1.3740498128927118e+01
17 -1.8298620946547935e+01 1.7602795219413657e+01 3.7174296946979396e+01
5 -2.3923101673531990e+00 -1.8640348534929125e+00 1.0409864013482242e+01
13 7.3170462601746324e+00 -2.7360331742062498e+00 -4.0456571436371597e-01
2 1.9396919110722632e+01 1.2345122082075413e+01 -2.5332948337919333e+01
1 1.5314331896585333e+01 7.9288612705254039e+01 6.1575303543287625e+01
27 2.2636828404399232e+00 -3.4114834861595448e+01 1.0082389575087330e+01
29 2.2535326825769825e+01 2.4637800911314709e+01 5.7706514800725639e+00
24 1.1640105258469951e+01 -3.2220309693627385e+01 2.1233691115535787e+01
25 -2.9814417733874027e+01 3.4702385006909036e+00 -2.4986236124647096e+01
26 1.7326774130651149e+01 2.8422945631353727e+01 2.8030693256692554e+00
...

98
unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:34:05 202
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 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: 749.373775521848
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
init_forces: ! |2
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
19 1.9902557918686501e+00 -7.2127903766292345e-01 5.5221986305507542e+00
18 3.5638692666172422e-01 4.7708004662635961e+00 -7.8562973913826930e+00
20 -2.9135459365280232e+00 -3.9876257468979133e+00 4.1253810225248220e+00
28 -1.7608393218721972e+02 7.3301695273891653e+01 -1.1852448845086707e+02
4 -7.9525168048307062e+00 2.1530558910616153e+00 -5.8369676346310433e+00
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
14 -4.4396728398821734e+00 1.0430003764525568e+00 -8.8469671673600931e+00
3 -1.3527896421124342e+02 -3.8712541504537563e+02 -1.4567430847877733e+02
6 -8.3040950170101348e+02 9.6005842292884233e+02 1.1483426887159101e+03
7 5.8117175687954337e+01 -3.3519934557062885e+02 -1.7141478181450425e+03
15 1.4998012722969783e-01 8.2845474327265212e+00 2.0021377005588481e+00
8 1.4294493115607600e+02 -1.0474128229188183e+02 4.0227521351864101e+02
9 8.0782717537312465e+01 7.9461643941257961e+01 3.5173834992581641e+02
16 4.6253004097986656e+02 -3.3139195729360387e+02 -1.1873816589058192e+03
17 -4.5576220608837838e+02 3.2170885522567096e+02 1.1992075671588939e+03
5 -3.0584207850172209e+00 -3.3883611651162857e+00 1.2083104846337029e+01
13 8.0251516902483022e+00 -3.2176928539144192e+00 -3.2683193496839047e-01
2 1.5804318236525782e+02 1.2736090831253274e+02 -1.8761883190634558e+02
1 -2.0622983050283263e+01 2.6956534532026660e+02 3.3304204789258222e+02
27 4.9787264718793395e+01 -2.1702378474562562e+02 8.7171908352443239e+01
29 1.2668890703778598e+02 1.4371750615298978e+02 3.1331419699767945e+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
run_vdwl: 147.102364008907
run_coul: 231.547240603322
run_stress: ! |2-
6.0919935250491551e+02 6.3107470765705614e+02 4.5857011705905336e+02 -3.1004402377451629e+02 -2.9997154278408505e+01 1.3052868202596429e+02
run_forces: ! |2
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
19 2.4125436021018882e+00 -8.7915717496651880e-01 5.4231245848210579e+00
18 -6.3511633841592818e-01 4.8016018951715571e+00 -6.5708485328908521e+00
20 -2.7248396478511525e+00 -3.8904046151637077e+00 3.4618845539001772e+00
28 -2.4164813811789394e+01 9.4962039160805443e+00 -1.5922768136625390e+01
4 -8.8802504594522595e+00 3.3242350511107621e+00 -6.4498813962602277e+00
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
14 -4.2028745546918724e+00 8.3860817870069837e-01 -7.1471580074965013e+00
3 -2.4626133602019385e+02 1.0354035819524533e+02 8.5144455301573700e+01
6 1.1513979588742382e+02 -9.9341738204392712e+01 -1.4128601885199984e+02
7 4.4093108872000943e+00 -1.0659979486113585e+01 -4.1678740081576677e+01
15 -2.3354961647907332e-01 7.7706838073650077e+00 2.0010271260944892e+00
8 -1.9868174215644906e+01 2.2747119708705185e+01 5.6457083257617292e+01
9 1.3497170998650029e+01 6.1641420592811746e+00 5.3035466506751398e+01
16 5.2780261844222451e+01 -6.8530902806078814e+01 1.3740502790968277e+01
17 -1.8298619359534733e+01 1.7602795979823796e+01 3.7174291165212864e+01
5 -2.3923099687291249e+00 -1.8640339713465230e+00 1.0409864464366862e+01
13 7.3170463446330158e+00 -2.7360332431253380e+00 -4.0456559200963493e-01
2 1.9396918496621819e+01 1.2345121475473629e+01 -2.5332946995506887e+01
1 1.5314330456082375e+01 7.9288612018111891e+01 6.1575302851027473e+01
27 2.2636822475247982e+00 -3.4114834383077067e+01 1.0082389229026969e+01
29 2.2535327971293803e+01 2.4637800729644507e+01 5.7706525547454497e+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
...