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add tests for pair styles from USER-SDK

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This commit is contained in:
Axel Kohlmeyer
2020-08-07 00:06:02 -04:00
parent a42365bf90
commit 7d9f6b0dc5
4 changed files with 451 additions and 0 deletions
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108
unittest/force-styles/tests/mol-pair-lj_sdk.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 00:02:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/sdk
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! ""
input_file: in.fourmol
pair_style: lj/sdk 8.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114
1 3 lj9_6 0.02 2.82843
1 4 lj9_6 0.0173205 2.78388
1 5 lj9_6 0.0173205 2.78388
2 2 lj12_4 0.005 1.0
2 3 lj12_4 0.01 1.78885
2 4 lj12_4 0.005 0.5
2 5 lj12_4 0.00866025 1.76068 8
3 3 lj12_6 0.02 3.2 8
3 4 lj12_6 0.0173205 3.1496 8
3 5 lj12_6 0.0173205 3.1496 8
4 4 lj9_6 0.015 3.1 8
4 5 lj9_6 0.015 3.1 8
5 5 lj9_6 0.015 3.1 8
extract: ! |
epsilon 2
sigma 2
lj_type 2
lj1 2
lj2 2
lj3 2
lj4 2
rminsq 2
emin 2
natoms: 29
init_vdwl: 96.7065789710194
init_coul: 0
init_stress: ! |2-
2.3854236485731590e+02 2.4513069038883856e+02 4.7854108119193683e+02 -8.0187661332063271e+01 1.8589638688400608e+01 5.5399542784407586e+01
init_forces: ! |2
1 1.4893527203025561e+00 3.6832180727660635e+01 3.5745016025597735e+01
2 1.5048571566748896e+01 1.2377400245144598e+01 -1.7712118748431124e+01
3 -1.8455041948264078e+01 -4.5849672420401610e+01 -1.6586107664401677e+01
4 -8.0453865106557376e-01 2.2112386558928346e-01 -5.7314887658809377e-01
5 -2.4067080945029648e-01 -3.9420125495509639e-01 1.1908767037619317e+00
6 -8.1047323068092368e+01 9.1497453068108584e+01 9.7606893306071996e+01
7 -2.1987742100583532e+00 -2.6176805653320589e+01 -1.7174725624516873e+02
8 1.7077877112817703e+01 -1.0155613672080019e+01 5.9006490346618406e+01
9 7.5242027576392072e+00 8.1064928906571776e+00 3.3293322324268395e+01
10 5.3110265640685483e+01 -6.5441230623766572e+01 -2.0582666483202477e+01
11 -2.3453122312710822e-01 -5.8471994052502863e-01 -9.6287105240873505e-01
12 5.4642931063360480e+00 3.4209002491834308e+00 -3.0156047362745282e+00
13 8.4638642643929307e-01 -3.3950858667714845e-01 -1.3672306917169438e-02
14 -3.5780123670578307e-01 6.9753932649352757e-02 -8.9971702718051227e-01
15 -3.3771187006138563e-02 8.8137135884262052e-01 3.1800698638494890e-01
16 4.5995128223087008e+01 -3.4090507636025919e+01 -1.1186165877196945e+02
17 -4.3151095523590300e+01 2.9650078824789027e+01 1.1677676172889474e+02
18 -1.7581496715876659e-02 -3.2393601472497521e-02 3.1729713356980480e-02
19 5.5668818003267503e-04 -1.7906049612783137e-04 2.0485332851052640e-03
20 -1.3211036940032055e-03 -1.3567169593047420e-03 5.8004008845083930e-04
21 -7.5226653799798751e+00 -8.5555637367404849e+00 2.3726260209267195e+01
22 -1.1346808810359954e+01 -2.7492619680193084e+00 -1.7802361886610473e+01
23 1.8857430067451023e+01 1.1318565813439067e+01 -5.9109507474639607e+00
24 3.8339031436483491e+00 -2.2245868377874128e+01 1.1759330448132902e+01
25 -1.5592782884733511e+01 2.5091882259120077e+00 -1.3110614332260294e+01
26 1.1746944015206967e+01 1.9724055118984033e+01 1.3270838404048335e+00
27 5.4452027737546072e+00 -2.3829292146895021e+01 9.5314145895722433e+00
28 -1.8937124096490784e+01 8.1392940248192893e+00 -1.2813499842672824e+01
29 1.3501717387036802e+01 1.5698317050429724e+01 3.2764339258442270e+00
run_vdwl: 73.6458728660128
run_coul: 0
run_stress: ! |2-
2.0103239980364833e+02 2.0908398949580166e+02 3.3068398239652697e+02 -6.6185478556080000e+01 2.0456160093938930e+01 3.9817039843186876e+01
run_forces: ! |2
1 2.8789712911621974e+00 3.1956184389606619e+01 2.8241872181518019e+01
2 1.1217219497561373e+01 9.2538272251515217e+00 -1.2909672055055649e+01
3 -1.7087073499299219e+01 -3.6882766368064949e+01 -1.3258080606115344e+01
4 -7.8128461942266469e-01 2.1815999405776354e-01 -5.7018903455546577e-01
5 -2.2563771429213575e-01 -3.6941224583936511e-01 1.1556926014811564e+00
6 -6.1537221100458254e+01 6.5376977215802569e+01 4.3377160835540103e+01
7 -1.3141978226288904e+00 -1.5597655982346112e+01 -9.9484349281232767e+01
8 7.8524652936140402e+00 -3.4099928520157632e+00 4.5262207093438292e+01
9 6.0403701547207733e+00 6.3592450851588307e+00 2.6467276453980539e+01
10 4.4402327763748708e+01 -5.5514158833675758e+01 -1.9106591955369954e+01
11 -2.4249997202743770e-01 -5.5010863363200702e-01 -9.2744244874351034e-01
12 5.2783962537235229e+00 3.4066569882156204e+00 -3.0652398974378348e+00
13 8.1265577542932110e-01 -3.1078839802637392e-01 -1.0658518929806475e-02
14 -3.2326045782523144e-01 5.0339459346113891e-02 -8.0614850160147289e-01
15 -5.4009167820397150e-02 8.9466357251930217e-01 3.4232151211232059e-01
16 3.0466169486415559e+01 -2.3890015422270686e+01 -6.9718916574429969e+01
17 -2.7350731243535666e+01 1.9032741870343287e+01 7.4993265645546742e+01
18 -1.7436514080089029e-02 -3.2032111864131942e-02 3.1615274280265365e-02
19 4.8316152340419143e-04 -2.3569702316489607e-04 2.0562369590308911e-03
20 -1.2203658453407982e-03 -1.2668070818852130e-03 5.7442728002615100e-04
21 -6.3673545292470459e+00 -6.6930614361525258e+00 1.9500140223331378e+01
22 -9.5935211076502664e+00 -2.4721117708355891e+00 -1.4655788245236106e+01
23 1.5948640393672484e+01 9.1791380004207657e+00 -4.8311726326428674e+00
24 5.2957437164750827e+00 -2.0233666282158847e+01 1.1923746757015094e+01
25 -1.5900975306564844e+01 2.2919579881111143e+00 -1.3445546180782143e+01
26 1.0593201882961953e+01 1.7929066616564072e+01 1.4974704291650875e+00
27 4.4291375954718095e+00 -1.9712318494618408e+01 7.3490716103887994e+00
28 -1.5460012735416790e+01 6.6366264690857690e+00 -1.0274780070214032e+01
29 1.1040653889634033e+01 1.3084006461222209e+01 2.9201047203100541e+00
...

114
unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml Normal file
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@ -0,0 +1,114 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 00:02:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/sdk/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/sdk/coul/long 8.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114
1 3 lj9_6 0.02 2.82843
1 4 lj9_6 0.0173205 2.78388
1 5 lj9_6 0.0173205 2.78388
2 2 lj12_4 0.005 1.0
2 3 lj12_4 0.01 1.78885
2 4 lj12_4 0.005 0.5
2 5 lj12_4 0.00866025 1.76068 8
3 3 lj12_6 0.02 3.2 8
3 4 lj12_6 0.0173205 3.1496 8
3 5 lj12_6 0.0173205 3.1496 8
4 4 lj9_6 0.015 3.1 8
4 5 lj9_6 0.015 3.1 8
5 5 lj9_6 0.015 3.1 8
extract: ! |
cut_coul 0
epsilon 2
sigma 2
lj_type 2
lj1 2
lj2 2
lj3 2
lj4 2
rminsq 2
emin 2
natoms: 29
init_vdwl: 96.7065789710194
init_coul: 225.821815126925
init_stress: ! |2-
2.1576625649751284e+02 2.0228718436192594e+02 4.3979508721311191e+02 -7.5690141753747611e+01 1.2065637647994825e+01 6.5079394998672981e+01
init_forces: ! |2
1 4.2042802308915199e+00 3.6444750165067319e+01 3.6056457215667670e+01
2 1.4806228165107054e+01 9.4880186102258453e+00 -1.9034048382982547e+01
3 -1.8441348216104082e+01 -4.5933535697612548e+01 -1.6571059049170259e+01
4 -8.8572914168245631e-01 2.3906787055711445e-01 -8.1456600377347099e-01
5 -7.8122770787525320e-01 2.6956889438189391e-01 1.1211904998291040e+00
6 -7.9548055655844152e+01 8.7614079997813363e+01 9.5040526640225451e+01
7 -2.2820051095121778e+00 -2.5285370702544697e+01 -1.6792673265107558e+02
8 1.5509241755457678e+01 -5.6203385174240754e+00 6.1374951135975877e+01
9 9.1499222758225791e+00 2.2951724830334550e+00 3.4709802901615703e+01
10 5.2867384233143611e+01 -6.5087954265728015e+01 -2.0818013011633560e+01
11 -1.1355654107348985e+00 4.4280463834512773e-01 -1.5267743928733306e+00
12 8.3251332614407794e+00 2.9385130681695593e+00 -1.5865307657382770e+00
13 7.7268982846906320e-01 -3.4740320915135653e-01 -1.9148531288571713e-01
14 -1.4123136507903158e+00 4.2637124439931495e-01 -9.9576620374917169e-01
15 3.2055148830903563e-01 6.8121536786831394e-01 -6.9294189876856715e-01
16 4.5259670958501864e+01 -3.4602088078091526e+01 -1.0994168115285471e+02
17 -4.5572437957854838e+01 3.5819669431785449e+01 1.1013687707937071e+02
18 3.5550629772035069e-01 4.7674609900882370e+00 -7.8514355756393170e+00
19 1.9904633861025036e+00 -7.2131744523576546e-01 5.5226697918379655e+00
20 -2.9139310694957170e+00 -3.9880459067352794e+00 4.1256921669142326e+00
21 -5.6216441360436553e+00 -4.1854641199063929e+00 1.4821710895545149e+01
22 -9.5337554890273175e+00 -3.3182146704269830e+00 -1.1885316889537121e+01
23 1.4735502593131468e+01 7.9233240064666406e+00 -2.4279751594583567e+00
24 2.2664420503365688e+00 -1.3083295630280034e+01 6.7409827630992112e+00
25 -1.2540673457541814e+01 -4.2484374682441284e-01 -9.6996469507003802e+00
26 9.7092984646775964e+00 1.3248401933687218e+01 2.3370754472989343e+00
27 3.4241479416704426e+00 -1.3796209110902463e+01 5.8526837131859448e+00
28 -1.4607808276558991e+01 3.9069582630427737e+00 -9.2683763466292834e+00
29 1.1580032348283542e+01 9.8887041359319383e+00 3.3917294969037011e+00
run_vdwl: 74.6353256669958
run_coul: 226.185803354306
run_stress: ! |2-
1.8196373869968056e+02 1.6813268507731888e+02 2.9802311554755647e+02 -6.0326572499381633e+01 1.5314286739900409e+01 4.8903736438732203e+01
run_forces: ! |2
1 5.4387814004285771e+00 3.1297278073082666e+01 2.8792183901236029e+01
2 1.1155010820877212e+01 6.6014946401870009e+00 -1.4524961030174843e+01
3 -1.7040097787672522e+01 -3.6948493488727550e+01 -1.3254067974085952e+01
4 -8.8370677310548440e-01 2.5265235354355259e-01 -8.1614799307928299e-01
5 -7.7196823798829795e-01 2.9942420634818079e-01 1.1132594213912526e+00
6 -6.0712624726238658e+01 6.2222664430191990e+01 4.2113952344462206e+01
7 -1.2480888584598575e+00 -1.5034374826702805e+01 -9.7493630380443520e+01
8 7.2509693269555768e+00 4.2596471506533251e-01 4.7659255732370923e+01
9 7.8261753763198962e+00 1.9056963071490252e-01 2.8358952426431827e+01
10 4.3764467250944094e+01 -5.4749702698196330e+01 -1.9229851477566786e+01
11 -1.1615994078925702e+00 4.9650172747259391e-01 -1.5138402680405441e+00
12 8.1273059393004292e+00 2.9207235244438916e+00 -1.5841098639082083e+00
13 7.3721720447022732e-01 -3.1497053265915570e-01 -2.0813614679366255e-01
14 -1.4343787843456994e+00 4.2194159088217015e-01 -8.9885845560224431e-01
15 2.9667968478745704e-01 6.5551531129015883e-01 -7.0086584598946733e-01
16 3.0197942107207769e+01 -2.4796805494957503e+01 -6.9006910559684087e+01
17 -3.0327086774230381e+01 2.5823999723997151e+01 6.9451909736691647e+01
18 -1.7551758233236292e-01 4.3470404747295346e+00 -7.4554673028313001e+00
19 2.4042188033723924e+00 -4.4972876029399672e-01 5.6817208547075353e+00
20 -2.8371398712357649e+00 -3.8548153691075084e+00 3.6344074919911602e+00
21 -5.0739819779584296e+00 -3.1197538254987776e+00 1.2477220688900395e+01
22 -8.3764197722844553e+00 -3.0728693931200537e+00 -1.0019850505364664e+01
23 1.3008692359769363e+01 6.6253194039443786e+00 -1.9184830997027504e+00
24 3.6907560264832364e+00 -1.2865929376602351e+01 7.6215484990137474e+00
25 -1.3747384615114337e+01 -4.0936660568293037e-01 -1.0783624180639340e+01
26 9.4772934495688510e+00 1.3031088850215601e+01 2.5363479331029981e+00
27 2.8833769175962649e+00 -1.1390165141708167e+01 4.6221620688961931e+00
28 -1.2554933825701482e+01 3.0646725754458437e+00 -7.7995649842864445e+00
29 1.0086042326478960e+01 8.3301242817022008e+00 3.1454489689971212e+00
...

115
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml Normal file
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@ -0,0 +1,115 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 00:02:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/sdk/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
pair_modify table 0
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114
1 3 lj9_6 0.02 2.82843
1 4 lj9_6 0.0173205 2.78388
1 5 lj9_6 0.0173205 2.78388
2 2 lj12_4 0.005 1.0
2 3 lj12_4 0.01 1.78885
2 4 lj12_4 0.005 0.5
2 5 lj12_4 0.00866025 1.76068
3 3 lj12_6 0.02 3.2
3 4 lj12_6 0.0173205 3.1496
3 5 lj12_6 0.0173205 3.1496
4 4 lj9_6 0.015 3.1
4 5 lj9_6 0.015 3.1
5 5 lj9_6 0.015 3.1
extract: ! |
cut_coul 0
epsilon 2
sigma 2
lj_type 2
lj1 2
lj2 2
lj3 2
lj4 2
rminsq 2
emin 2
natoms: 29
init_vdwl: 96.7010777193035
init_coul: 114.131380823567
init_stress: ! |2-
2.1426829376142507e+02 1.9935970870819688e+02 4.3556532899783042e+02 -7.4617041112731243e+01 1.2498072317675112e+01 6.6416969390148168e+01
init_forces: ! |2
1 3.8063542608215468e+00 3.6504334423738648e+01 3.6401037159409938e+01
2 1.4992151146892022e+01 9.2377702190352480e+00 -1.9271618190559614e+01
3 -1.8467677426601131e+01 -4.5942266221609863e+01 -1.6545420873301463e+01
4 -7.6975004537379743e-01 2.6211763246622205e-01 -9.1555681330163818e-01
5 -6.6462333203401247e-01 3.4183285355451865e-01 1.0634710119553843e+00
6 -7.9071623838300297e+01 8.8001381396339923e+01 9.4186714454516789e+01
7 -2.5739700947581299e+00 -2.5636845404404848e+01 -1.6738718979066613e+02
8 1.5351191242968069e+01 -6.1847664246555585e+00 6.1897996490299768e+01
9 9.3500622352193403e+00 2.5923078717468426e+00 3.4665809506228129e+01
10 5.2836346812944306e+01 -6.4993623817940417e+01 -2.0864140650657106e+01
11 -1.1941981817161427e+00 5.6806838620997147e-01 -1.6059706049346103e+00
12 8.6462979426977515e+00 2.5575486733515786e+00 -1.4254724573037902e+00
13 6.7597713377193680e-01 -2.5072507027292734e-01 -2.0896855907172363e-01
14 -1.5434867884321086e+00 5.4765691728199006e-01 -1.0190709360982171e+00
15 2.2457149022752981e-01 7.6231383079852455e-01 -7.4802791378002120e-01
16 4.5137436448509781e+01 -3.4326824679785211e+01 -1.0960850832863373e+02
17 -4.5603216735484679e+01 3.5547302553074708e+01 1.0945044624615954e+02
18 7.8962866475348659e-01 6.1010209047419028e+00 -8.9949293242143664e+00
19 1.8465216025474303e+00 -1.3981994485691254e+00 6.2356862136343540e+00
20 -3.1301464467065840e+00 -4.5668942393937551e+00 4.7513169757960743e+00
21 -5.4923417469448443e+00 -3.4240832149548610e+00 1.3905788294176691e+01
22 -9.6175556315898270e+00 -3.5754447437407517e+00 -1.1359707265562463e+01
23 1.4601433021152683e+01 7.5510862537714685e+00 -1.9622587349076601e+00
24 2.1174248608993951e+00 -1.1529396975990092e+01 6.2428047675090070e+00
25 -1.2368746021917493e+01 -1.0508894001262312e+00 -9.4260176983159720e+00
26 9.6324509756944359e+00 1.2393700293560874e+01 2.5399816777873512e+00
27 2.9037104384113634e+00 -1.2180625028459321e+01 5.0275817117954995e+00
28 -1.4250304655397576e+01 3.0300324399816163e+00 -8.8153806706582216e+00
29 1.1836082667745567e+01 9.0621100202489338e+00 3.7896043026981410e+00
run_vdwl: 74.734252113714
run_coul: 114.477092548625
run_stress: ! |2-
1.8073976329712028e+02 1.6546464380835602e+02 2.9434759881235703e+02 -5.9041359453882365e+01 1.5901861587517107e+01 5.0299665184445395e+01
run_forces: ! |2
1 5.0720669595815160e+00 3.1372737551075350e+01 2.9095987910667755e+01
2 1.1307952469643597e+01 6.3291707652916172e+00 -1.4733646520972163e+01
3 -1.7059001240104038e+01 -3.6956250959706757e+01 -1.3230585585847036e+01
4 -7.6865276103639990e-01 2.7308975030195387e-01 -9.2233199717562020e-01
5 -6.5570287538017447e-01 3.6800621821301410e-01 1.0577533784644608e+00
6 -6.0114236229466378e+01 6.2566916331015982e+01 4.1457850913456554e+01
7 -1.5445643382145751e+00 -1.5411481744887944e+01 -9.7111604688020890e+01
8 6.9542708000543136e+00 -4.0058864798828753e-02 4.8165519226075553e+01
9 8.0381202875137969e+00 4.7371595162885199e-01 2.8332304731172172e+01
10 4.3755234610008166e+01 -5.4675082968454596e+01 -1.9293462492289059e+01
11 -1.2242383289097776e+00 6.2498821314798625e-01 -1.5972308491538092e+00
12 8.4518565745523748e+00 2.5475977232497082e+00 -1.4071496574842153e+00
13 6.3969619390747512e-01 -2.1778268192560010e-01 -2.3005839839672385e-01
14 -1.5673413175669992e+00 5.4153166291047461e-01 -9.2853459743791844e-01
15 2.0342685490293833e-01 7.3131241533643976e-01 -7.6174831307830326e-01
16 3.0105343032987673e+01 -2.4546470094827004e+01 -6.8808712654197819e+01
17 -3.0400990748104363e+01 2.5590470812597360e+01 6.8885048044356409e+01
18 2.9029774916558887e-01 5.7405231315809777e+00 -8.5019334947122740e+00
19 2.2584765287591950e+00 -1.1454610706546606e+00 6.3424578851626752e+00
20 -3.0863426914947700e+00 -4.4738060233786090e+00 4.2219710191368449e+00
21 -4.9892661440949535e+00 -2.4483411647209676e+00 1.1705159334703836e+01
22 -8.5093405552341892e+00 -3.3143035214714343e+00 -9.5860802350723588e+00
23 1.2967980176333754e+01 6.3255094499961562e+00 -1.5004337089526723e+00
24 3.5060357395619790e+00 -1.1529287701698376e+01 7.1572025627195472e+00
25 -1.3660083109860075e+01 -1.0151675041727555e+00 -1.0565992388698906e+01
26 9.5211324701976441e+00 1.2381558278728567e+01 2.7625770687377056e+00
27 2.4457437106321236e+00 -9.9002673116106550e+00 3.9197604188908408e+00
28 -1.2367913915967870e+01 2.2433754951007341e+00 -7.4760014606211884e+00
29 1.0430040097632430e+01 7.5632578621330113e+00 3.5519145485666201e+00
...

114
unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml Normal file
View File

@ -0,0 +1,114 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 00:02:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/sdk/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/sdk/coul/long 8.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114
1 3 lj9_6 0.02 2.82843
1 4 lj9_6 0.0173205 2.78388
1 5 lj9_6 0.0173205 2.78388
2 2 lj12_4 0.005 1.0
2 3 lj12_4 0.01 1.78885
2 4 lj12_4 0.005 0.5
2 5 lj12_4 0.00866025 1.76068 8
3 3 lj12_6 0.02 3.2 8
3 4 lj12_6 0.0173205 3.1496 8
3 5 lj12_6 0.0173205 3.1496 8
4 4 lj9_6 0.015 3.1 8
4 5 lj9_6 0.015 3.1 8
5 5 lj9_6 0.015 3.1 8
extract: ! |
cut_coul 0
epsilon 2
sigma 2
lj_type 2
lj1 2
lj2 2
lj3 2
lj4 2
rminsq 2
emin 2
natoms: 29
init_vdwl: 96.7065789710194
init_coul: 225.821851347828
init_stress: ! |2-
2.1576627676023486e+02 2.0228719011799453e+02 4.3979510063773620e+02 -7.5690138459154355e+01 1.2065647143142451e+01 6.5079399089331773e+01
init_forces: ! |2
1 4.2042787269212889e+00 3.6444749742705817e+01 3.6056455424051620e+01
2 1.4806227664973370e+01 9.4880178776488968e+00 -1.9034047044832302e+01
3 -1.8441348107439527e+01 -4.5933535812936697e+01 -1.6571059173695105e+01
4 -8.8572914509858358e-01 2.3906833324653143e-01 -8.1456581353951463e-01
5 -7.8122754006659756e-01 2.6956984186948713e-01 1.1211907349575976e+00
6 -7.9548056111705449e+01 8.7614080940910071e+01 9.5040524844536478e+01
7 -2.2820059071256287e+00 -2.5285370748788793e+01 -1.6792673471270220e+02
8 1.5509241025884217e+01 -5.6203387821404664e+00 6.1374953177520482e+01
9 9.1499240744068846e+00 2.2951718921303623e+00 3.4709804800440125e+01
10 5.2867384349981798e+01 -6.5087953829125880e+01 -2.0818013619798478e+01
11 -1.1355655251284413e+00 4.4280533964122426e-01 -1.5267742888285525e+00
12 8.3251334301978357e+00 2.9385131260882900e+00 -1.5865316693345168e+00
13 7.7268990831094120e-01 -3.4740334207757440e-01 -1.9148518257112981e-01
14 -1.4123137952011198e+00 4.2637112386909193e-01 -9.9576606171313831e-01
15 3.2055143738369074e-01 6.8121507603768083e-01 -6.9294130349265115e-01
16 4.5259672153417263e+01 -3.4602089275382227e+01 -1.0994168082835864e+02
17 -4.5572438190581508e+01 3.5819669692051264e+01 1.1013687701693468e+02
18 3.5550684862775483e-01 4.7674609452150554e+00 -7.8514364419569604e+00
19 1.9904613839560183e+00 -7.2131886371453002e-01 5.5226696600669305e+00
20 -2.9139292478848136e+00 -3.9880447108174035e+00 4.1256932557392059e+00
21 -5.6216445079650361e+00 -4.1854635550801484e+00 1.4821711465794586e+01
22 -9.5337581901903015e+00 -3.3182163266053921e+00 -1.1885318525402074e+01
23 1.4735505785743449e+01 7.9233251814536452e+00 -2.4279742747120827e+00
24 2.2664423467211599e+00 -1.3083295238259234e+01 6.7409823164195153e+00
25 -1.2540675433195489e+01 -4.2484504412297519e-01 -9.6996477960927994e+00
26 9.7093007551936363e+00 1.3248403388028422e+01 2.3370770812664112e+00
27 3.4241478263070952e+00 -1.3796208945185219e+01 5.8526835192637785e+00
28 -1.4607810988101456e+01 3.9069573281401428e+00 -9.2683775626899187e+00
29 1.1580034971657559e+01 9.8887046452005567e+00 3.3917310027287062e+00
run_vdwl: 74.6353253661386
run_coul: 226.18584060491
run_stress: ! |2-
1.8196375844953110e+02 1.6813268919461680e+02 2.9802312811483387e+02 -6.0326566882353447e+01 1.5314292493078778e+01 4.8903738317927143e+01
run_forces: ! |2
1 5.4387798109561540e+00 3.1297277509838523e+01 2.8792183025854602e+01
2 1.1155010426944102e+01 6.6014944402078450e+00 -1.4524959578860893e+01
3 -1.7040097668383112e+01 -3.6948493664439667e+01 -1.3254068120301108e+01
4 -8.8370671460782957e-01 2.5265282859817129e-01 -8.1614786384030191e-01
5 -7.7196798219066065e-01 2.9942513216334049e-01 1.1132595304565729e+00
6 -6.0712625115138231e+01 6.2222664527468950e+01 4.2113951379335617e+01
7 -1.2480898372392426e+00 -1.5034374656309424e+01 -9.7493632700255603e+01
8 7.2509693876664665e+00 4.2596347493201492e-01 4.7659258821656891e+01
9 7.8261765462749384e+00 1.9056919877306999e-01 2.8358953648924473e+01
10 4.3764467295160998e+01 -5.4749702165772057e+01 -1.9229852169224216e+01
11 -1.1615995938763630e+00 4.9650242817407941e-01 -1.5138401578504623e+00
12 8.1273065651531411e+00 2.9207231934793958e+00 -1.5841108686261918e+00
13 7.3721746670559596e-01 -3.1497068225635821e-01 -2.0813605094138948e-01
14 -1.4343789170387748e+00 4.2194147498562029e-01 -8.9885824319157570e-01
15 2.9667965428440818e-01 6.5551492314164905e-01 -7.0086526869336918e-01
16 3.0197943073086250e+01 -2.4796806143002627e+01 -6.9006910497215713e+01
17 -3.0327087076249128e+01 2.5824000511546728e+01 6.9451909278721288e+01
18 -1.7551671343023845e-01 4.3470408185697025e+00 -7.4554687833088060e+00
19 2.4042166697874880e+00 -4.4973014139967343e-01 5.6817206370633473e+00
20 -2.8371379462792321e+00 -3.8548140394921160e+00 3.6344083401151428e+00
21 -5.0739823983454535e+00 -3.1197527040584880e+00 1.2477220985515279e+01
22 -8.3764218822638927e+00 -3.0728708395548616e+00 -1.0019851498204231e+01
23 1.3008694823045252e+01 6.6253201264274235e+00 -1.9184823117985736e+00
24 3.6907563030212365e+00 -1.2865928687196272e+01 7.6215478221247448e+00
25 -1.3747386384768939e+01 -4.0936802922320981e-01 -1.0783625221745158e+01
26 9.4772953324857223e+00 1.3031089848429815e+01 2.5363495626664423e+00
27 2.8833765001841245e+00 -1.1390164589761469e+01 4.6221617502967387e+00
28 -1.2554936113372037e+01 3.0646714467305114e+00 -7.7995660047652127e+00
29 1.0086044488427257e+01 8.3301244589993839e+00 3.1454505560916437e+00
...