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unit tests for born, buck, lj96 and mie cut

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abhishandy
2020-07-31 11:46:51 -04:00
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101
unittest/force-styles/tests/mol-pair-born.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 11:30:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born 8.0
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
a 2
c 2
d 2
natoms: 29
init_vdwl: 225.01325775005
init_coul: 0
init_stress: ! |2-
4.8890135912686276e+02 4.9476399950851692e+02 8.2928912031456082e+02 -1.0579437249928866e+02 4.4179413858812438e+01 9.5101960701751082e+01
init_forces: ! |2
1 -6.9893383802546962e+00 6.6029484782767952e+01 8.3756568617383323e+01
2 4.0451866140633364e+01 3.3281238501966307e+01 -4.7609572091467101e+01
3 -3.3554420459361133e+01 -9.0366128102758736e+01 -3.5316607577134356e+01
4 -5.4073880610506162e+00 1.4446970275947606e+00 -3.8476430305660450e+00
5 -1.6945125260616778e+00 -2.7877656601727141e+00 7.9522401328715366e+00
6 -1.3632256873869170e+02 1.4939600552520452e+02 1.3659626640534242e+02
7 3.3654149102999633e+00 -4.3825682948657864e+01 -2.4770247768336748e+02
8 9.4256799970526348e+00 -1.2748610635504216e+01 6.3401042922319014e+01
9 1.8214255707343796e+01 1.9634013462823493e+01 8.0627903889311966e+01
10 9.3246929195512337e+01 -1.1604313193477655e+02 -3.3499092894518185e+01
11 -1.5551881794825244e+00 -3.9302596365151383e+00 -6.4152106265937565e+00
12 1.1280784656332765e+01 5.7304267382999692e+00 -4.8408891298437595e+00
13 5.6681661555106224e+00 -2.2485598040323831e+00 -1.0337527359002666e-01
14 -2.3386018881230815e+00 4.7373017575312287e-01 -6.0367036404675947e+00
15 -1.3919036266533302e-01 5.9086314064227237e+00 2.0961592452498299e+00
16 7.5982502517085123e+01 -5.7865285413867682e+01 -1.7681361314063858e+02
17 -6.9601631652927367e+01 4.7943078126464606e+01 1.8773972338580970e+02
18 -1.7638834547123915e-02 -3.1951813093162265e-02 2.9618331655533261e-02
19 -2.7917883175529663e-04 -1.0814182946186390e-03 2.2202001768571464e-03
20 -5.7104234747899134e-04 -7.8074218300731402e-04 7.2628317005618385e-04
21 -1.8437130720809485e+01 -2.1632915199788872e+01 6.1464911328600842e+01
22 -2.9579890614400888e+01 -7.1679619383431872e+00 -4.6407011665270588e+01
23 4.8006251756481980e+01 2.8813363350657969e+01 -1.5046330694799972e+01
24 1.1355386172593194e+01 -5.6677213697182935e+01 3.1221909936704108e+01
25 -4.1170774220209523e+01 6.6256133865767302e+00 -3.4614250263817894e+01
26 2.9803365929697637e+01 5.0039673341961418e+01 3.3685284865566483e+00
27 1.1754339453870926e+01 -6.1391797882279533e+01 2.3297502014340736e+01
28 -4.7133554549788215e+01 2.0256243416311925e+01 -3.1891313669103603e+01
29 3.5387736817138148e+01 4.1142927584645129e+01 8.5887702016863265e+00
run_vdwl: 156.543264192972
run_coul: 0
run_stress: ! |2-
3.8217409303560629e+02 3.9644927104438381e+02 5.4741622167620551e+02 -9.9916269275610532e+01 3.6853516322661612e+01 6.7569991842117304e+01
run_forces: ! |2
1 1.0395674707735731e+00 5.5256813605008816e+01 5.6773276352200661e+01
2 2.4481921282193845e+01 1.9879632440195810e+01 -2.8528936799032302e+01
3 -3.0770161776503635e+01 -6.2238142906829239e+01 -2.4064417240263371e+01
4 -5.1681544316504038e+00 1.4863747534138627e+00 -3.7546490114181550e+00
5 -1.4671781617695223e+00 -2.3821362963461601e+00 7.2672287644994524e+00
6 -9.8499362763180983e+01 1.0257804525013071e+02 5.3495439213952984e+01
7 4.2001835596160104e+00 -2.6937041762260563e+01 -1.3607048811616696e+02
8 4.6511093906491512e+00 -5.1080518517972804e+00 5.5257861257710744e+01
9 1.1843202778068722e+01 1.2416390727106398e+01 5.1473652467930826e+01
10 7.0145695491089597e+01 -8.9295009657311510e+01 -2.9634434514715853e+01
11 -1.7228090610547173e+00 -3.6991390929261971e+00 -6.3108366948469161e+00
12 1.0660819163349736e+01 5.8147700758899523e+00 -5.4355772152867248e+00
13 5.2924774467636020e+00 -2.0068724896508732e+00 -7.8093372156985835e-02
14 -2.0358243249672157e+00 3.2827307490873597e-01 -5.1944474119957285e+00
15 -2.6827906151865294e-01 5.7618640647259713e+00 2.1709750862347468e+00
16 4.7636632061962267e+01 -3.9810879273462064e+01 -9.6151504817851247e+01
17 -3.9986659907067860e+01 2.7980343203916043e+01 1.0876993658623469e+02
18 -1.7426743545211711e-02 -3.1530831655227590e-02 2.9358218896064495e-02
19 -3.2185264613315649e-04 -1.1165230646128495e-03 2.2446047347148388e-03
20 -5.4449298929830944e-04 -7.4700830397387554e-04 7.2352482859877815e-04
21 -1.2591458573727806e+01 -1.3846681617243361e+01 4.1802224946997235e+01
22 -2.0391390443413155e+01 -5.1794508883407548e+00 -3.1545667320662130e+01
23 3.2971780932048034e+01 1.9038950539781588e+01 -1.0244642035304839e+01
24 1.0960784435729556e+01 -4.0895918302034367e+01 2.4332900990266868e+01
25 -3.2019961323106763e+01 4.8905379432638307e+00 -2.7175126429424967e+01
26 2.1046878688704115e+01 3.5993356715466817e+01 2.8179811510290729e+00
27 7.6414241493444806e+00 -4.2201314723630858e+01 1.4744843719921445e+01
28 -3.1401246838529225e+01 1.3739835837624105e+01 -2.0945633715119591e+01
29 2.3768302905377848e+01 2.8468844993424415e+01 6.1958078088075466e+00
...

96
unittest/force-styles/tests/mol-pair-buck.yaml Normal file
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@ -0,0 +1,96 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 11:39:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: buck 8.0
pair_coeff: ! "1 1 170339.505032359 0.166879344173798 13.642356513989 \n1 2 85988.1490021027
0.116722557424471 0.80085535265993 \n1 3 169866.420176425 0.190286500706475 29.9623467274028
\n1 4 147160.913151695 0.186942613268455 23.3320434749744 \n1 5 147160.913151695
0.186942613268455 23.3320434749744 \n2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
\n2 3 85535.686235147 0.140128612516736 2.39406114840173 \n2 4 45975.8370021332
0.0331639834863857 0.000214673167591639 \n2 5 74124.142292174 0.136784828511181
1.79395952625758 \n3 3 169504.649065961 0.213692863412526 60.0617510100503 \n3 4
146835.114678908 0.210349185259049 47.3225728524629 \n3 5 146835.114678908 0.210349185259049
47.3225728524629 \n4 4 127198.698386798 0.207005479340455 37.2289658745028 \n4 5
127198.698386798 0.207005479340455 37.2289658745028 \n5 5 127198.698386798 0.207005479340455
37.2289658745028 \n"
extract: ! |
a 2
c 2
natoms: 29
init_vdwl: 143.749538808172
init_coul: 0
init_stress: ! |2-
2.8546063261749947e+02 2.8737384899658309e+02 4.6113105064788800e+02 -5.4335721921076150e+01 3.0318888748596905e+01 4.6619308801703639e+01
init_forces: ! |2
1 -4.1623312328968973e+00 3.8386614428046357e+01 4.8751961502428443e+01
2 2.3627361581160311e+01 1.9437613549333786e+01 -2.7808992075045698e+01
3 -1.9523183463523988e+01 -5.0755464292132672e+01 -2.0167041215602033e+01
4 -4.2090793543049374e+00 1.1066643676095793e+00 -2.9972422908039085e+00
5 -1.3267826706072230e+00 -2.2204322651025663e+00 6.0778809239934031e+00
6 -7.1123146444528984e+01 7.7052674244983237e+01 6.6070828458754377e+01
7 1.0820695183752402e-01 -2.1456209303205753e+01 -1.2988794014127086e+02
8 2.7685557706153210e+00 -6.4055292922227114e+00 3.5054112799000308e+01
9 1.0385287876594045e+01 1.1200082574985384e+01 4.5981266271691283e+01
10 4.8483646678620808e+01 -6.2863078092157814e+01 -1.7919415564214969e+01
11 -1.1854585526102190e+00 -3.0186873903081461e+00 -4.9190342962819997e+00
12 8.7532668786692849e+00 4.0320399320855103e+00 -3.6940200610553369e+00
13 4.4340021275893049e+00 -1.7594799545276503e+00 -8.0344014115374854e-02
14 -1.8210427053902465e+00 3.6741358935389795e-01 -4.6918194401673006e+00
15 -1.0513684115705089e-01 4.6130019283969581e+00 1.6347276488933093e+00
16 4.1042300863600815e+01 -3.2293537348976294e+01 -9.0261473702885723e+01
17 -3.6114856830930577e+01 2.4604092710226865e+01 9.8841500263570012e+01
18 -1.8830057555437815e-02 -3.1807694496772947e-02 2.8355454534004447e-02
19 2.6053607178351323e-04 -1.3620418845373267e-04 1.2427459444534828e-03
20 -7.4132921210516805e-04 -7.5129738985115445e-04 2.4973630220728152e-04
21 -1.0785432870565986e+01 -1.2742946265488097e+01 3.6432133538627276e+01
22 -1.7555577697607394e+01 -4.2541329162364496e+00 -2.7543137610931119e+01
23 2.8333543503091875e+01 1.7005758896986869e+01 -8.8808421884931406e+00
24 6.9230417127829202e+00 -3.3463292262284696e+01 1.8600914290859674e+01
25 -2.4509700096241421e+01 3.9444180063920515e+00 -2.0606959828990203e+01
26 1.7575838201618030e+01 2.9510218159180141e+01 1.9863483973633074e+00
27 6.6485844671195089e+00 -3.6337865162938726e+01 1.3616306220323644e+01
28 -2.7672101461511541e+01 1.1892759906164907e+01 -1.8723455368858552e+01
29 2.1029504459272502e+01 2.4449997447911123e+01 5.1038895464304854e+00
run_vdwl: 120.389680224171
run_coul: 0
run_stress: ! |2-
2.5557166389926206e+02 2.5949417167124227e+02 3.7925104786399675e+02 -5.4331393627941310e+01 2.7328919467287310e+01 4.1740569884135837e+01
run_forces: ! |2
1 -9.5102708897346455e-01 3.5351062606429096e+01 3.9457733214248897e+01
2 1.8087890515496976e+01 1.4881434680716316e+01 -2.0866808731191739e+01
3 -1.9025508531664734e+01 -4.1963948953355988e+01 -1.6664473721320441e+01
4 -3.9859936185258591e+00 1.0788564827143394e+00 -2.9029989743807403e+00
5 -1.2023708529709598e+00 -2.0086879656199623e+00 5.6818744336161462e+00
6 -6.0409772126459337e+01 6.4308106551875014e+01 4.2296815285620539e+01
7 9.3621550069352033e-01 -1.7314144864058704e+01 -9.7141526659041332e+01
8 8.4374361809492626e-01 -3.2803089626972723e+00 3.3704954165999396e+01
9 8.3054222825151562e+00 8.6081913892167101e+00 3.6111642840146494e+01
10 4.2561465006293496e+01 -5.5914110438197461e+01 -1.7451020505581198e+01
11 -1.1800071294153933e+00 -2.7475347695713208e+00 -4.5818357717762055e+00
12 8.4355441219410157e+00 3.9902239161298425e+00 -4.1474152018012402e+00
13 4.1920543033657660e+00 -1.5869427440184440e+00 -6.2698395028072312e-02
14 -1.6199437861441099e+00 2.6216625984075043e-01 -4.1331730392715746e+00
15 -2.0331861757557249e-01 4.5411724061177665e+00 1.7063136735856890e+00
16 3.3204342242339152e+01 -2.7557624751669067e+01 -6.8101189912981496e+01
17 -2.7956860933621105e+01 1.9379541761121082e+01 7.7078954287050578e+01
18 -1.8741424461778945e-02 -3.1649884712668143e-02 2.8217417081434781e-02
19 1.9029936416168166e-04 -1.9563725068207617e-04 1.2476265945711711e-03
20 -6.5715774497830453e-04 -6.7847978231991518e-04 2.5322071517207300e-04
21 -9.1337259194023357e+00 -9.9740863798564536e+00 2.9985619540557138e+01
22 -1.4775512665496439e+01 -3.7890914376536640e+00 -2.2670107265406628e+01
23 2.3901611003748002e+01 1.3772048119294055e+01 -7.3071693693756625e+00
24 7.5921975362095528e+00 -2.9274148880351355e+01 1.7211334413645822e+01
25 -2.2853219834051913e+01 3.3601430585201730e+00 -1.9347508542196454e+01
26 1.5250009909775976e+01 2.5905316887603249e+01 2.1161976888390273e+00
27 5.7137029453806143e+00 -3.0279106879537387e+01 1.0695172767212116e+01
28 -2.2862798673549364e+01 9.8830244186589091e+00 -1.5214423020169862e+01
29 1.7155069074839023e+01 2.0400972490095437e+01 4.5160185346096364e+00
...

90
unittest/force-styles/tests/mol-pair-lj96_cut.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Jul 30 17:50:31 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj96/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj96/cut 8.0
pair_coeff: ! |
1 1 0.03375 2.5
2 2 0.0084375 1
2 4 0.0084375 0.5
3 3 0.03375 3.2
4 4 0.0253125 3.1
5 5 0.0253125 3.1
extract: ! ""
natoms: 29
init_vdwl: 112.146791176334
init_coul: 0
init_stress: ! |2-
2.7158278777258107e+02 2.7440178205574091e+02 5.0791544617614926e+02 -7.4064553668076726e+01 1.5914543736637080e+01 6.4534029091470870e+01
init_forces: ! |2
1 -3.3777973593212809e+00 3.5545635438901954e+01 4.4314877326597234e+01
2 2.1246234898362292e+01 1.7476299423941875e+01 -2.5004215116563586e+01
3 -1.7927412817149385e+01 -4.9190396814315186e+01 -1.8896792785801519e+01
4 -2.2072043093017770e+00 5.6842818236266046e-01 -1.5742728020277861e+00
5 -7.0744981952807140e-01 -1.1922469268168869e+00 3.2437916035884831e+00
6 -8.6998267867026087e+01 9.7764473706343594e+01 1.0202986522306712e+02
7 3.9192203160616295e+00 -3.1196459404458086e+01 -1.6755500605471892e+02
8 1.0139684351085185e+01 -9.5490259386372500e+00 4.1301764730680418e+01
9 9.9859714866559290e+00 1.0771120636870165e+01 4.4213809582690985e+01
10 5.7818139733358116e+01 -6.9212661516922012e+01 -2.0461125385983994e+01
11 -6.2546377610776427e-01 -1.6067042936894926e+00 -2.6099632289340895e+00
12 4.7897264025969228e+00 2.3727904946045775e+00 -2.0472597104356356e+00
13 2.2916772472287570e+00 -9.1302577057923795e-01 -3.9825164685891618e-02
14 -9.5096714582282216e-01 1.9180313565563914e-01 -2.4414141103510900e+00
15 -4.9279341465817569e-02 2.3995669963138120e+00 8.4564728773676301e-01
16 4.8376700948044835e+01 -3.5754311268858402e+01 -1.1815109107161469e+02
17 -4.5689033351786698e+01 3.1549948855298439e+01 1.2281501700916789e+02
18 -1.7514642520770635e-02 -3.3311189388567079e-02 3.2078054477722696e-02
19 3.2652628216664009e-04 -5.1136464273309173e-04 2.5633332577917165e-03
20 -1.3444915196834763e-03 -1.4148545154393395e-03 6.1115167010809552e-04
21 -9.6598953585397211e+00 -1.1184810497697173e+01 3.1489525753831362e+01
22 -1.5114902822373411e+01 -3.6623747925443664e+00 -2.3714004395622915e+01
23 2.4761710640921983e+01 1.4862303459806434e+01 -7.7614857580049508e+00
24 5.5277946924940053e+00 -2.9228307700364422e+01 1.5836163373784084e+01
25 -2.0934231598109697e+01 3.3680636165303528e+00 -1.7602286256960230e+01
26 1.5393201782168342e+01 2.5846154974687341e+01 1.7391904339691853e+00
27 6.4971923893309373e+00 -3.1514490531631594e+01 1.2213590546072449e+01
28 -2.4531453852672385e+01 1.0543491079658937e+01 -1.6598700916460793e+01
29 1.8044637138654299e+01 2.0979972864085106e+01 4.3789473475744867e+00
run_vdwl: 85.3637858985071
run_coul: 0
run_stress: ! |2-
2.2754228627541102e+02 2.3244361909607221e+02 3.4720338018814073e+02 -6.2752907332006977e+01 2.0031328703307860e+01 4.5642299883984968e+01
run_forces: ! |2
1 -1.7102885069784018e-01 3.1533956108996044e+01 3.3930989107796911e+01
2 1.5242712436518843e+01 1.2559448850532041e+01 -1.7559550179061056e+01
3 -1.6411191452119652e+01 -3.9259275347259468e+01 -1.5175265603764856e+01
4 -2.1129024607003992e+00 5.5899779277359796e-01 -1.5412444123368652e+00
5 -6.5399311226949464e-01 -1.0992854083637122e+00 3.0847441904927702e+00
6 -6.6956140190141298e+01 7.0695358389850611e+01 4.4363555461094826e+01
7 3.2006694637513582e+00 -1.9015134117876272e+01 -9.4508817328761609e+01
8 4.3709804685094014e+00 -3.7828942844862610e+00 3.4420665964407604e+01
9 7.4255513265294741e+00 7.7714111044319969e+00 3.2469284047194634e+01
10 4.7868465571922641e+01 -5.7873993481240355e+01 -1.8445892867106085e+01
11 -6.4282354742693992e-01 -1.4901411864631078e+00 -2.4825345769459188e+00
12 4.6644382526129480e+00 2.3675273515613648e+00 -2.3210885143837441e+00
13 2.1755706764185181e+00 -8.2537435725404673e-01 -3.1764318332116126e-02
14 -8.4883782554397047e-01 1.3856669869330718e-01 -2.1638310551977069e+00
15 -9.8065086650338654e-02 2.4014804591867152e+00 8.9535982313950302e-01
16 3.1356115121770181e+01 -2.4553533117975913e+01 -7.1922364887796476e+01
17 -2.8374813038610231e+01 1.9897527415171968e+01 7.6971515508623952e+01
18 -1.7388092460317611e-02 -3.2978151143102555e-02 3.1978967188726254e-02
19 2.3207237645516519e-04 -5.8898238853603954e-04 2.5835874691380401e-03
20 -1.2239441378849943e-03 -1.3073743382692831e-03 6.0511915291252378e-04
21 -7.9294050694887739e+00 -8.5054797415804853e+00 2.5228413587702210e+01
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26 1.3225082814853838e+01 2.2433588031877850e+01 1.8484145884308429e+00
27 5.2058354737312715e+00 -2.5482655118182759e+01 9.2158010863084936e+00
28 -1.9559411413838472e+01 8.4316105041505196e+00 -1.3009506428903164e+01
29 1.4363921225681294e+01 1.7060008378980431e+01 3.7875945849736650e+00
...

94
unittest/force-styles/tests/mol-pair-mie_cut.yaml Normal file
View File

@ -0,0 +1,94 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:18 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair mie/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: mie/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5 12 6
2 2 0.005 1.0 12 6
2 4 0.005 0.5 12 6
3 3 0.02 3.2 12 6
4 4 0.015 3.1 12 6
5 5 0.015 3.1 12 6
extract: ! |
epsilon 2
sigma 2
gamR 2
gamA 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
...