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Merge branch 'master' into collected-small-changes

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This commit is contained in:
Axel Kohlmeyer
2020-08-05 22:10:10 -04:00
parent 458243604b c3075250ee
commit 15db052c80
154 changed files with 5123 additions and 2342 deletions
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7
unittest/force-styles/test_pair_style.cpp
View File

@ -1101,9 +1101,12 @@ TEST(PairStyle, single)
// The single function in EAM is different from what we assume
// here, therefore we have to skip testing those pair styles.
if ((test_config.pair_style.substr(0, 3) == "eam") ||
// Pair style colloid is also not compatible with this single tester
if ((test_config.pair_style.substr(0, 7) == "colloid") ||
(test_config.pair_style.substr(0, 3) == "eam") ||
((test_config.pair_style.substr(0, 6) == "hybrid") &&
(test_config.pair_style.find("eam") != std::string::npos))) {
(test_config.pair_style.find("eam") != std::string::npos))
) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();

93
unittest/force-styles/tests/angle-class2_p6.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 01:47:32 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle class2/p6
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: class2/p6
angle_coeff: ! |
1 110.1 75.0 5.2 1.0 0.06 0.002
2 111.0 45.0 2.0 0.5 0.05 0.001
3 120.0 50.0 3.0 1.1 0.07 0.003
4 108.5 90.0 4.0 0.1 0.04 0.0
* bb 0.0 1.0 1.0
2 bb 10.0 1.5 1.5
3 bb 15.0 1.2 1.2
* ba 0.0 0.0 1.5 1.5
1 ba 20.0 0.0 1.5 1.5
3 ba 10.0 10.0 1.5 1.5
4 ba 0.0 20.0 1.5 1.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 45.6314933281677
init_stress: ! |2-
1.0380655176146684e+02 -8.5598294304262993e+01 1.0547225768036336e+01 9.3533997442530406e+01 -3.0452940351933222e+01 1.6213985364060386e+00
init_forces: ! |2
1 4.7202230480286410e+01 9.2446782757168116e+00 -2.1892853730747078e+01
2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01
3 -1.0819442137600223e+01 4.2755643579721415e+01 4.0131978148937151e+01
4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01
5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01
6 5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
7 -1.8054191673295325e+01 1.6982840171711775e+01 1.5587849314106879e+00
8 -1.0524752828621686e+01 -1.5572494690475857e+01 8.4307006012653105e+01
9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
10 -9.2183983294618042e+00 2.5308833813269260e+01 -6.6220570658369539e+01
11 -2.0536178089795960e+01 -7.0922505905966320e+00 7.5061958159305702e+00
12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00
13 3.1055913097859396e+00 8.1431291943766322e+00 -1.2597770427903274e+00
14 1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00
15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01
16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00
17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01
18 4.7908727278799290e-01 1.6800089017686126e+00 -5.5268872325673559e+00
19 -2.0533806022955741e+00 -2.3525963295672678e+00 2.1320669593942387e+00
20 1.5742933295075812e+00 6.7258742779865532e-01 3.3948202731731172e+00
21 3.9487365123921143e+00 4.3175299645965666e+00 -1.1481914586060437e+01
22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00
23 2.5989700701400715e+00 -1.2566249496246629e-01 8.0514903583482873e+00
24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00
25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01
26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00
27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01
28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01
run_energy: 34.7710021802843
run_stress: ! |2-
8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01
run_forces: ! |2
1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01
2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01
3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01
4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01
5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01
6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01
7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00
8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01
9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00
10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01
11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00
12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00
13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01
14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00
15 8.6954127506719381e+00 -2.6866238831447746e+00 7.8777491997152982e+00
16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00
17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01
18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00
19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00
20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00
21 7.2982725828986472e-01 7.4575588184549157e-01 -2.1049033311678720e+00
22 -1.1629872272200477e+00 -7.2090321482023068e-01 6.5350175240989561e-01
23 4.3315996893018294e-01 -2.4852667025260865e-02 1.4514015787579764e+00
24 2.1047126507496655e-01 -1.2182537322525984e+00 6.3301122830056489e-01
25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02
26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01
27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01
28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03
29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01
...

86
unittest/force-styles/tests/angle-cross.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 02:05:46 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cross
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cross
angle_coeff: ! |
1 200.0 80.0 75.0 0.95 1.30 107.0
2 540.0 120.0 125.0 1.25 1.15 109.5
3 100.0 150.0 120.0 1.45 1.35 98.2
4 250.0 90.0 110.0 1.05 1.20 99.9
equilibrium: 4 1.8675022996339325 1.911135530933791 1.7139133254584316 1.7435839227423353
extract: ! ""
natoms: 29
init_energy: -138.932277153618
init_stress: ! |-
-4.2805178950841434e+02 -6.8931627675603272e+02 -1.3391464673179194e+03 1.7315796064284473e+02 -4.7373177498509804e+01 -1.2493656046964837e+02
init_forces: ! |2
1 4.1261771156832864e+01 -3.9901180365329722e+01 -5.8374199387912931e+01
2 -3.6935073144563262e+01 -4.1436803276575638e+01 3.1801084962114309e+01
3 -3.2573818619875419e+02 -6.6500679467513812e+00 1.4291055848554771e+02
4 2.6997608680775113e+02 -7.2399407558115584e+01 1.5603217496050598e+02
5 9.0142725537811359e+01 8.3784243775028855e+01 -3.1041619931467909e+02
6 7.0518354707600892e+01 -3.5688408606101547e+01 -1.9863264840396582e+01
7 -3.1099772047202357e+01 4.2191781474751821e+01 8.0541672920710511e+01
8 -3.3291691525631649e+01 1.1421233563604184e+02 4.5145975856099867e+01
9 -2.0097568628798609e+01 -2.8949808125067534e+01 -9.9834623873123718e+01
10 -1.8926705389391168e+02 -2.9499473880339724e+02 -1.9126304362253541e+02
11 1.0871064004892659e+02 1.9947452100760881e+02 3.3898316466944209e+02
12 1.6577321129406224e+02 2.3860689874372537e+02 -1.1277910127691004e+02
13 -1.3827402271990965e+02 2.9192785722581753e+01 1.5604081681362711e+01
14 3.2683184972651915e+01 -2.7370682688527136e+01 1.4257278340569977e+02
15 -1.3704545056389415e+01 -2.1010776334000127e+02 -5.4827359766131927e+01
16 -1.6260788071214986e+01 5.4319222370483033e+01 3.0878888817764548e+01
17 2.5602726760738861e+01 -4.2829280203544968e+00 -1.3711259367755784e+02
18 4.4382898505726800e+01 3.8575853540595062e+01 8.4942962936193993e+00
19 -4.0669070046367011e+01 -3.0398559842419200e+01 -2.9790776450486824e+01
20 -3.7138284593597923e+00 -8.1772936981758662e+00 2.1296480156867425e+01
21 4.8125944561078576e+01 2.1993457392981661e+01 2.1164315021860890e+01
22 -4.3995064087630098e+01 -1.6036579945545959e+01 -4.0751411025849421e+01
23 -4.1308804734484790e+00 -5.9568774474356996e+00 1.9587096003988531e+01
24 4.4750995566613383e+01 2.8951721466978508e+01 2.3322963994109926e+01
25 -4.8220422931020614e+01 -9.2520584071419378e+00 -3.3809259662730113e+01
26 3.4694273644072284e+00 -1.9699663059836571e+01 1.0486295668620187e+01
27 4.7585743845211717e+01 1.8785871750636648e+01 2.1506067119647888e+01
28 -4.9785651292999155e+01 1.9503981519706528e+00 -2.8387090726034970e+01
29 2.1999074477874405e+00 -2.0736269902607301e+01 6.8810236063870809e+00
run_energy: -889.986798682076
run_stress: ! |2-
6.2032360151200282e+02 5.2404271480687089e+02 -7.9766346305103582e+02 1.8788017500161166e+02 -3.3065243080514335e+02 -1.9541086664451404e+02
run_forces: ! |2
1 1.2410095526751289e+02 7.7107736904240781e+01 -4.4093648318567098e+01
2 -4.4510271992921041e+01 -4.5619512048781388e+01 4.1046404593008859e+01
3 -7.1737120871520744e+02 1.1731035280496367e+02 3.1906281222623056e+02
4 2.9648870407307368e+02 -7.6538903731607789e+01 1.6140330965017336e+02
5 1.0026655172616390e+02 8.7788729411632005e+01 -3.4300001131890929e+02
6 3.4849367490473037e+02 -2.8205577430636208e+02 -2.5719791408224165e+02
7 -4.5693333755656603e+01 5.8517091234287307e+01 9.5255349706311947e+01
8 -1.5567919750483691e+02 3.5623689847871810e+02 2.5733162917382754e+02
9 -2.0241139553713793e+01 -4.5633636920096777e+01 -1.4136212461520404e+02
10 -5.0563564520435619e+02 -8.9458027939934959e+02 -5.1224441958153523e+02
11 9.9129502224764863e+01 2.4918320141218032e+02 5.3289039476810501e+02
12 5.4675965939691775e+02 7.2245181913254692e+02 -2.6073823924297500e+02
13 -1.6843077637066705e+02 2.0930840623941872e+01 1.3253648491547258e+01
14 3.6029135878922879e+01 -4.0482344788499539e+01 1.5508129105553371e+02
15 1.6546004038532232e+00 -2.7170978973512308e+02 -8.7945682620661728e+01
16 7.6285319212612194e+01 -2.2584716543975293e+01 2.1686618269540631e+02
17 2.8353470008807250e+01 -1.0321712528715462e+01 -1.4560898258005068e+02
18 5.0761083509487648e+01 4.5876997617787652e+01 4.1461514924504499e+00
19 -3.6248289725249840e+01 -2.7244416085659807e+01 -2.7471372147322061e+01
20 -1.4512793784237811e+01 -1.8632581532127848e+01 2.3325220654871611e+01
21 6.2092747177666155e+01 2.9035902409181922e+01 1.9655639900605195e+01
22 -4.4008555668269942e+01 -1.5835759606379121e+01 -4.1366741507205347e+01
23 -1.8084191509396216e+01 -1.3200142802802802e+01 2.1711101606600153e+01
24 5.2569537785929668e+01 4.0844673040252673e+01 2.5893306272073922e+01
25 -5.0354690954148325e+01 -1.0776153112111967e+01 -3.5642125276776859e+01
26 -2.2148468317813421e+00 -3.0068519928140702e+01 9.7488190047029395e+00
27 5.7654772845660396e+01 2.5751879999227995e+01 2.5827764093646238e+01
28 -5.1108879214123533e+01 3.5861424927109447e+00 -2.9419298155615849e+01
29 -6.5458936315368632e+00 -2.9338022491938940e+01 3.5915340619696101e+00
...

86
unittest/force-styles/tests/angle-mm3.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 02:07:04 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle mm3
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: mm3
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 44.7246154856262
init_stress: ! |2-
9.6483539484715649e+01 -7.3120175237333171e+01 -2.3363364247382489e+01 9.6221737253953165e+01 -3.1311135458252558e+01 -1.7557146927751806e+01
init_forces: ! |2
1 4.4689184239622811e+01 1.4410850488342223e+01 -4.9896003676738601e+01
2 -1.0347123094666624e+00 -8.3778135595728997e+00 -6.7367868738801651e+00
3 4.6051547598378484e+00 7.6238656099244039e+01 8.0924821901641337e+01
4 -1.3879556638976471e+01 -2.5509672482964671e+01 9.4826500118368635e+00
5 -4.8662433133193005e+01 -7.2269667876505977e+01 -3.1280325044276090e+01
6 4.2630030017502165e+01 -1.4584975822585262e+01 -2.8437404960316339e+01
7 -1.8500794405118786e+01 1.6518275777933866e+01 -4.0339107370898475e+00
8 -1.4191729253133266e+01 -3.4864230574246292e+01 7.5918883739362883e+01
9 -1.5796555588594202e+01 1.6195942437882501e+01 -3.7228001790677689e-01
10 1.8322429576874946e+01 5.9405823367322235e+01 -6.9720265077692162e+01
11 -2.5541108989280865e+01 -1.1403183226794766e+01 1.3233874660940693e+01
12 -6.6849905958062745e+00 -1.4573899088230753e+01 -7.9431956449961731e+00
13 2.6386638124624522e+00 6.6821772047683305e+00 -2.5200611835550557e-01
14 1.7062014144274453e+01 -9.5655590628320333e+00 -7.3297792370284753e+00
15 1.2590362179775433e+01 -6.6233814314601647e+00 1.9505432098849852e+01
16 2.5818882071551919e-01 1.0357871783493341e+01 5.8369792597804713e+00
17 1.4958533625039077e+00 -2.0372140337937137e+00 1.0993157158679869e+00
18 1.6336476139296607e-01 1.7071567478868546e+00 -6.9281945549275328e+00
19 -2.0002819887482959e+00 -2.4919453319891600e+00 2.9670497500280750e+00
20 1.8369172273553298e+00 7.8478858410230534e-01 3.9611448048994573e+00
21 3.6622530369381416e+00 4.5845356902040812e+00 -1.3701042411933230e+01
22 -6.5214087195934987e+00 -4.4462929914148557e+00 4.8435089311126376e+00
23 2.8591556826553570e+00 -1.3824269878922513e-01 8.8575334808205923e+00
24 -1.3449587561612431e+00 5.2279343877424056e+00 -3.1125116049354911e+00
25 -1.0788495447525834e+00 -3.6145543163951412e+00 5.9113806641683375e-01
26 2.4238083009138265e+00 -1.6133800713472644e+00 2.5213735385186573e+00
27 -2.9077025434585668e-01 2.3869960050754981e+00 -8.1309006692665386e-01
28 -6.3578646910720737e-01 -1.4272199888098533e+00 3.3154199570463894e-02
29 9.2655672345306406e-01 -9.5977601626564502e-01 7.7993586735619003e-01
run_energy: 28.5216147491206
run_stress: ! |2-
6.8461353854478219e+01 -7.0950008061963530e+01 2.4886542074852920e+00 5.5870749189169125e+01 -2.7667972182039183e+01 -1.6996023033360832e+01
run_forces: ! |2
1 3.0380072332525348e+01 1.3814126903880505e+01 -2.0438184527799478e+01
2 -1.5896758508862501e+00 -1.3186713957024102e+01 -1.0957750561693299e+01
3 1.0173706748711790e+00 3.4749452305760151e+01 4.6613519883555128e+01
4 -1.0383808658739017e+01 -1.3092365246467571e+01 1.0237776620551353e+01
5 -3.4745343543018002e+01 -3.8258698544781538e+01 -2.3605370769960434e+01
6 4.0787323590543807e+01 -1.0201577912271816e+01 -2.3948461973825886e+01
7 -1.6198436571694629e+01 1.4913874197821972e+01 -3.4306120590974016e+00
8 -1.3465852437235963e+01 -3.0185469919264790e+01 6.0837800511112157e+01
9 -1.2716454112122053e+01 1.3041502725150096e+01 -5.8377443421772757e-01
10 1.7027475118237291e+01 4.5315690176362438e+01 -5.1379767191696686e+01
11 -2.2855844833833256e+01 -5.5494228294778045e+00 1.0138888484515970e+01
12 -4.4269952322579140e+00 -1.7470425947183756e+01 -4.6317953693609208e+00
13 7.6465435292114470e-01 2.0155421267026603e+00 1.9370658422010325e+00
14 1.4672307445518555e+01 1.0427182317397055e-01 -5.4211481924917226e+00
15 7.7515783031017698e+00 -3.5744171309510042e+00 9.8109367651667689e+00
16 3.4121913655913687e+00 8.3565191811471671e+00 4.3979250745677350e+00
17 5.6943805647662382e-01 -7.9188795257658329e-01 4.2295189847340964e-01
18 -1.1595207714960087e-01 -8.8592994767285993e-01 3.4666075636248141e+00
19 9.7283502868341010e-01 1.2392405135742253e+00 -1.5222371111054831e+00
20 -8.5688295153380922e-01 -3.5331056590136534e-01 -1.9443704525193310e+00
21 5.6171987735395690e-01 6.5254583338821914e-01 -2.0741987744859971e+00
22 -9.5527937700173116e-01 -6.2942572231870320e-01 7.5223417657219804e-01
23 3.9355949964777426e-01 -2.3120111069515975e-02 1.3219645979137991e+00
24 4.1742703452645963e-01 -1.5999295770543851e+00 9.4277327946116163e-01
25 3.0228085645331310e-01 1.1016277327143633e+00 -1.8312389454553685e-01
26 -7.1970789097977272e-01 4.9830184434002178e-01 -7.5964938491562473e-01
27 -1.3855386687371539e-02 1.0525039239171710e-01 -3.3763622025640205e-02
28 -2.6899771291758752e-02 -6.2914938974737530e-02 5.4695029730642344e-04
29 4.0755157979130291e-02 -4.2335453416979571e-02 3.3216671728333778e-02
...

85
unittest/force-styles/tests/atomic-pair-colloid.yaml Normal file
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@ -0,0 +1,85 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 16:06:24 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
post_commands: ! |
neighbor 1.0 bin
comm_style brick
comm_modify mode single
input_file: in.colloid
pair_style: colloid 12.5
pair_coeff: ! |
1 1 1.0 1.0 5.0 5.0 12.5
1 2 5.0 1.0 5.0 0.0 7.0
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_coul: 0
init_stress: ! |2-
1.6693554149342897e+00 1.1752557173260264e+01 1.0084916384631697e+00 -5.5164068587184527e+00 3.4448938909043297e-01 2.8524984331506240e+00
init_forces: ! |2
1 7.2698902368314028e-02 7.6228314794484830e-02 1.0726717051410481e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685382e-02 -2.2992583864092243e-02 1.6166097759476125e-02
6 5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109577e-03 8.5598267089392085e-04
9 1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
10 1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
11 7.4457152913473112e-04 5.3043528596594623e-05 1.1848179655097060e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459839e-02 -9.0455786475091124e-04
14 -2.4411189619188785e-04 -5.8284002050384879e-05 1.8046434825690733e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815390e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041125e-01 7.8062023784307467e-03 1.9257495383127633e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519291e-02 6.8582908647593869e-03 -6.8677246013076093e-02
22 -2.2945818607502835e+00 1.1603382884260454e+00 -2.3594708301087310e+00
23 2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
24 -8.0648597970214809e-04 1.1943689027481706e-04 -9.8441554909815322e-04
25 6.1663239781204479e-04 -2.9236784591333024e-04 3.5387752678593650e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045051e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931739
run_coul: 0
run_stress: ! |2-
3.2547164843322682e+00 1.2822272288053410e+01 2.9381904014809601e+00 -6.5755478139675869e+00 2.3052669923975402e+00 1.5140903126232870e+00
run_forces: ! |2
1 5.8196197291626200e-02 7.7034242946349835e-02 1.0456829776646272e-01
2 -4.1552988555246327e-02 -1.1540194679885485e-02 1.5467509805429100e-01
3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
5 -3.3316803862839403e-02 -2.1131495092834619e-02 1.4963198384123102e-02
6 4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
7 1.0396652127649081e-03 7.5317021954246196e-04 4.1930480907776011e-05
8 6.4423457305213877e-03 1.1468835414812518e-03 6.8526191116136061e-04
9 1.7585178109228492e+00 -4.3823551563819683e+00 -1.2468505588145766e+00
10 1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
11 7.9839096035526878e-04 6.5881060273477888e-05 1.3840230606223551e-04
12 1.8540711169000120e-04 3.9935505493718929e-04 1.2187452986589205e-04
13 -1.4075050026169886e-01 1.8204883476184704e-02 -2.0674384501958810e-03
14 -2.4452271394244688e-04 -5.7393635529214755e-05 1.6908863929994165e-05
15 -3.4577717467029730e-03 -9.3350658134032588e-04 -1.5696623820874889e-03
16 5.4762334392971725e+00 -3.3427628201841180e+00 5.8008787111000641e+00
17 -1.7123087875076635e-02 1.5861563712562771e-02 -1.3049347364948664e-02
18 1.1434938302418582e-01 8.6112942994291432e-03 2.0292892978926169e-02
19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056415e-02 8.4986882092498734e-03 -7.1565549648589480e-02
22 -5.5269240273286284e+00 3.3665609275390551e+00 -5.7932229791606380e+00
23 1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
24 -7.5222270706101302e-04 1.1318969997713211e-04 -9.2841932954143037e-04
25 1.1778375109233723e-03 -7.1254208855309762e-05 3.8035457799329405e-03
26 -1.6497221843622811e+00 4.4233264004281976e+00 1.2763820593322663e+00
27 -1.3345796635606474e-01 3.6623792481486360e-02 -5.6711027332452278e-02
...

85
unittest/force-styles/tests/atomic-pair-colloid_multi.yaml Normal file
View File

@ -0,0 +1,85 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 16:06:24 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
post_commands: ! |
neighbor 1.0 multi
comm_style brick
comm_modify mode multi
input_file: in.colloid
pair_style: colloid 12.5
pair_coeff: ! |
1 1 1.0 1.0 5.0 5.0 12.5
1 2 5.0 1.0 5.0 0.0 7.0
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_coul: 0
init_stress: ! |2-
1.6693554149342913e+00 1.1752557173260270e+01 1.0084916384631617e+00 -5.5164068587184527e+00 3.4448938909043431e-01 2.8524984331506258e+00
init_forces: ! |2
1 7.2698902368314056e-02 7.6228314794484775e-02 1.0726717051410484e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685402e-02 -2.2992583864092257e-02 1.6166097759476136e-02
6 5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109577e-03 8.5598267089392085e-04
9 1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
10 1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
11 7.4457152913473112e-04 5.3043528596594623e-05 1.1848179655097060e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459839e-02 -9.0455786475091124e-04
14 -2.4411189619188785e-04 -5.8284002050384879e-05 1.8046434825690733e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815386e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041125e-01 7.8062023784307467e-03 1.9257495383127633e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519284e-02 6.8582908647593938e-03 -6.8677246013076107e-02
22 -2.2945818607502839e+00 1.1603382884260454e+00 -2.3594708301087310e+00
23 2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
24 -8.0648597970214809e-04 1.1943689027481706e-04 -9.8441554909815322e-04
25 6.1663239781204458e-04 -2.9236784591333030e-04 3.5387752678593654e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045054e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931737
run_coul: 0
run_stress: ! |2-
3.2547164843322691e+00 1.2822272288053391e+01 2.9381904014809663e+00 -6.5755478139675931e+00 2.3052669923975411e+00 1.5140903126232879e+00
run_forces: ! |2
1 5.8196197291625715e-02 7.7034242946349946e-02 1.0456829776646254e-01
2 -4.1552988555246327e-02 -1.1540194679885485e-02 1.5467509805429100e-01
3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
5 -3.3316803862839438e-02 -2.1131495092834646e-02 1.4963198384123119e-02
6 4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
7 1.0396652127649081e-03 7.5317021954246196e-04 4.1930480907776011e-05
8 6.4423457305213877e-03 1.1468835414812518e-03 6.8526191116136061e-04
9 1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
10 1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
11 7.9839096035526857e-04 6.5881060273478105e-05 1.3840230606223543e-04
12 1.8540711169000120e-04 3.9935505493718929e-04 1.2187452986589205e-04
13 -1.4075050026169886e-01 1.8204883476184704e-02 -2.0674384501958810e-03
14 -2.4452271394244688e-04 -5.7393635529214755e-05 1.6908863929994165e-05
15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
16 5.4762334392971725e+00 -3.3427628201841184e+00 5.8008787111000641e+00
17 -1.7123087875076635e-02 1.5861563712562771e-02 -1.3049347364948664e-02
18 1.1434938302418582e-01 8.6112942994291432e-03 2.0292892978926169e-02
19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056415e-02 8.4986882092498717e-03 -7.1565549648589466e-02
22 -5.5269240273286284e+00 3.3665609275390551e+00 -5.7932229791606371e+00
23 1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
24 -7.5222270706101302e-04 1.1318969997713211e-04 -9.2841932954143037e-04
25 1.1778375109233736e-03 -7.1254208855308434e-05 3.8035457799329383e-03
26 -1.6497221843622811e+00 4.4233264004281976e+00 1.2763820593322663e+00
27 -1.3345796635606427e-01 3.6623792481486235e-02 -5.6711027332452084e-02
...

86
unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 22:40:52 202
epsilon: 5e-13
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
post_commands: ! |
neighbor 1.0 multi
comm_style brick
comm_modify mode multi
change_box all triclinic
input_file: in.colloid
pair_style: colloid 12.5
pair_coeff: ! |
1 1 1.0 1.0 5.0 5.0 12.5
1 2 5.0 1.0 5.0 0.0 7.0
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_coul: 0
init_stress: ! |2-
1.6693554149342911e+00 1.1752557173260259e+01 1.0084916384631786e+00 -5.5164068587184580e+00 3.4448938909043375e-01 2.8524984331506325e+00
init_forces: ! |2
1 7.2698902368313792e-02 7.6228314794484928e-02 1.0726717051410495e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685402e-02 -2.2992583864092257e-02 1.6166097759476136e-02
6 5.4769180740244731e-04 -2.4426732691233955e-02 -3.6444902428179146e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109575e-03 8.5598267089392129e-04
9 1.8304752931477772e+00 -4.3380838069003751e+00 -1.2763141904695217e+00
10 1.0456768773213966e-01 -2.8797785965171449e-02 -1.0768387599117872e-02
11 7.4457152913473068e-04 5.3043528596594895e-05 1.1848179655097051e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459836e-02 -9.0455786475091167e-04
14 -2.4411189619188755e-04 -5.8284002050384791e-05 1.8046434825690706e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815390e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041145e-01 7.8062023784307155e-03 1.9257495383127543e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519284e-02 6.8582908647593982e-03 -6.8677246013076107e-02
22 -2.2945818607502835e+00 1.1603382884260451e+00 -2.3594708301087310e+00
23 2.5606115583434334e-02 -1.0270997331622238e-01 -1.1451933998746676e-01
24 -8.0648597970214874e-04 1.1943689027481719e-04 -9.8441554909815452e-04
25 6.1663239781204458e-04 -2.9236784591333030e-04 3.5387752678593654e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045054e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931635
run_coul: 0
run_stress: ! |2-
3.2547164843321998e+00 1.2822272288053016e+01 2.9381904014809583e+00 -6.5755478139674493e+00 2.3052669923975677e+00 1.5140903126232053e+00
run_forces: ! |2
1 5.8196197291626575e-02 7.7034242946349710e-02 1.0456829776646283e-01
2 -4.1552988555246369e-02 -1.1540194679885474e-02 1.5467509805429086e-01
3 -6.6558201800471888e-03 -9.8090417095619570e-04 -4.5870088099424298e-04
4 -1.6184658518487716e-02 -1.2048418808706531e-02 -1.2190156970179285e-02
5 -3.3316803862839500e-02 -2.1131495092834723e-02 1.4963198384123161e-02
6 4.7038346343351856e-04 -3.0307837184768479e-02 -4.3608938525025828e-02
7 1.0396652127649044e-03 7.5317021954245870e-04 4.1930480907775929e-05
8 6.4423457305213851e-03 1.1468835414812505e-03 6.8526191116135909e-04
9 1.7585178109228026e+00 -4.3823551563818404e+00 -1.2468505588145364e+00
10 1.3392700382201883e-01 -2.9471624976996413e-02 -9.0915578208389941e-03
11 7.9839096035526651e-04 6.5881060273478051e-05 1.3840230606223500e-04
12 1.8540711168999979e-04 3.9935505493719320e-04 1.2187452986588761e-04
13 -1.4075050026169872e-01 1.8204883476184680e-02 -2.0674384501958849e-03
14 -2.4452271394244732e-04 -5.7393635529214925e-05 1.6908863929994199e-05
15 -3.4577717467029808e-03 -9.3350658134032805e-04 -1.5696623820874909e-03
16 5.4762334392971521e+00 -3.3427628201841029e+00 5.8008787111000384e+00
17 -1.7123087875076739e-02 1.5861563712562882e-02 -1.3049347364948762e-02
18 1.1434938302418579e-01 8.6112942994289246e-03 2.0292892978925857e-02
19 -3.8092989065812349e-02 -1.9963855292591714e-02 -9.8568020007968171e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056477e-02 8.4986882092497468e-03 -7.1565549648589286e-02
22 -5.5269240273286080e+00 3.3665609275390400e+00 -5.7932229791606122e+00
23 1.5450935830291862e-02 -1.0557581147017453e-01 -1.1539704280712934e-01
24 -7.5222270706101790e-04 1.1318969997713260e-04 -9.2841932954143699e-04
25 1.1778375109233756e-03 -7.1254208855309979e-05 3.8035457799329474e-03
26 -1.6497221843622341e+00 4.4233264004280688e+00 1.2763820593322264e+00
27 -1.3345796635606499e-01 3.6623792481486409e-02 -5.6711027332452466e-02
...

85
unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml Normal file
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@ -0,0 +1,85 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 16:06:24 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
post_commands: ! |
neighbor 1.0 multi
comm_style tiled
comm_modify mode multi
input_file: in.colloid
pair_style: colloid 12.5
pair_coeff: ! |
1 1 1.0 1.0 5.0 5.0 12.5
1 2 5.0 1.0 5.0 0.0 7.0
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_coul: 0
init_stress: ! |2-
1.6693554149342913e+00 1.1752557173260270e+01 1.0084916384631617e+00 -5.5164068587184527e+00 3.4448938909043431e-01 2.8524984331506258e+00
init_forces: ! |2
1 7.2698902368314056e-02 7.6228314794484775e-02 1.0726717051410484e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685402e-02 -2.2992583864092257e-02 1.6166097759476136e-02
6 5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109577e-03 8.5598267089392085e-04
9 1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
10 1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
11 7.4457152913473112e-04 5.3043528596594623e-05 1.1848179655097060e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459839e-02 -9.0455786475091124e-04
14 -2.4411189619188785e-04 -5.8284002050384879e-05 1.8046434825690733e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815386e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041125e-01 7.8062023784307467e-03 1.9257495383127633e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519284e-02 6.8582908647593938e-03 -6.8677246013076107e-02
22 -2.2945818607502839e+00 1.1603382884260454e+00 -2.3594708301087310e+00
23 2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
24 -8.0648597970214809e-04 1.1943689027481706e-04 -9.8441554909815322e-04
25 6.1663239781204458e-04 -2.9236784591333030e-04 3.5387752678593654e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045054e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931737
run_coul: 0
run_stress: ! |2-
3.2547164843322691e+00 1.2822272288053391e+01 2.9381904014809663e+00 -6.5755478139675931e+00 2.3052669923975411e+00 1.5140903126232879e+00
run_forces: ! |2
1 5.8196197291625715e-02 7.7034242946349946e-02 1.0456829776646254e-01
2 -4.1552988555246327e-02 -1.1540194679885485e-02 1.5467509805429100e-01
3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
5 -3.3316803862839438e-02 -2.1131495092834646e-02 1.4963198384123119e-02
6 4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
7 1.0396652127649081e-03 7.5317021954246196e-04 4.1930480907776011e-05
8 6.4423457305213877e-03 1.1468835414812518e-03 6.8526191116136061e-04
9 1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
10 1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
11 7.9839096035526857e-04 6.5881060273478105e-05 1.3840230606223543e-04
12 1.8540711169000120e-04 3.9935505493718929e-04 1.2187452986589205e-04
13 -1.4075050026169886e-01 1.8204883476184704e-02 -2.0674384501958810e-03
14 -2.4452271394244688e-04 -5.7393635529214755e-05 1.6908863929994165e-05
15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
16 5.4762334392971725e+00 -3.3427628201841184e+00 5.8008787111000641e+00
17 -1.7123087875076635e-02 1.5861563712562771e-02 -1.3049347364948664e-02
18 1.1434938302418582e-01 8.6112942994291432e-03 2.0292892978926169e-02
19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056415e-02 8.4986882092498717e-03 -7.1565549648589466e-02
22 -5.5269240273286284e+00 3.3665609275390551e+00 -5.7932229791606371e+00
23 1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
24 -7.5222270706101302e-04 1.1318969997713211e-04 -9.2841932954143037e-04
25 1.1778375109233736e-03 -7.1254208855308434e-05 3.8035457799329383e-03
26 -1.6497221843622811e+00 4.4233264004281976e+00 1.2763820593322663e+00
27 -1.3345796635606427e-01 3.6623792481486235e-02 -5.6711027332452084e-02
...

86
unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 22:40:52 202
epsilon: 5e-13
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
post_commands: ! |
neighbor 1.0 multi
comm_style tiled
comm_modify mode multi
change_box all triclinic
input_file: in.colloid
pair_style: colloid 12.5
pair_coeff: ! |
1 1 1.0 1.0 5.0 5.0 12.5
1 2 5.0 1.0 5.0 0.0 7.0
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_coul: 0
init_stress: ! |2-
1.6693554149342911e+00 1.1752557173260259e+01 1.0084916384631786e+00 -5.5164068587184580e+00 3.4448938909043375e-01 2.8524984331506325e+00
init_forces: ! |2
1 7.2698902368313792e-02 7.6228314794484928e-02 1.0726717051410495e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685402e-02 -2.2992583864092257e-02 1.6166097759476136e-02
6 5.4769180740244731e-04 -2.4426732691233955e-02 -3.6444902428179146e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109575e-03 8.5598267089392129e-04
9 1.8304752931477772e+00 -4.3380838069003751e+00 -1.2763141904695217e+00
10 1.0456768773213966e-01 -2.8797785965171449e-02 -1.0768387599117872e-02
11 7.4457152913473068e-04 5.3043528596594895e-05 1.1848179655097051e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459836e-02 -9.0455786475091167e-04
14 -2.4411189619188755e-04 -5.8284002050384791e-05 1.8046434825690706e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815390e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041145e-01 7.8062023784307155e-03 1.9257495383127543e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519284e-02 6.8582908647593982e-03 -6.8677246013076107e-02
22 -2.2945818607502835e+00 1.1603382884260451e+00 -2.3594708301087310e+00
23 2.5606115583434334e-02 -1.0270997331622238e-01 -1.1451933998746676e-01
24 -8.0648597970214874e-04 1.1943689027481719e-04 -9.8441554909815452e-04
25 6.1663239781204458e-04 -2.9236784591333030e-04 3.5387752678593654e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045054e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931635
run_coul: 0
run_stress: ! |2-
3.2547164843321998e+00 1.2822272288053016e+01 2.9381904014809583e+00 -6.5755478139674493e+00 2.3052669923975677e+00 1.5140903126232053e+00
run_forces: ! |2
1 5.8196197291626575e-02 7.7034242946349710e-02 1.0456829776646283e-01
2 -4.1552988555246369e-02 -1.1540194679885474e-02 1.5467509805429086e-01
3 -6.6558201800471888e-03 -9.8090417095619570e-04 -4.5870088099424298e-04
4 -1.6184658518487716e-02 -1.2048418808706531e-02 -1.2190156970179285e-02
5 -3.3316803862839500e-02 -2.1131495092834723e-02 1.4963198384123161e-02
6 4.7038346343351856e-04 -3.0307837184768479e-02 -4.3608938525025828e-02
7 1.0396652127649044e-03 7.5317021954245870e-04 4.1930480907775929e-05
8 6.4423457305213851e-03 1.1468835414812505e-03 6.8526191116135909e-04
9 1.7585178109228026e+00 -4.3823551563818404e+00 -1.2468505588145364e+00
10 1.3392700382201883e-01 -2.9471624976996413e-02 -9.0915578208389941e-03
11 7.9839096035526651e-04 6.5881060273478051e-05 1.3840230606223500e-04
12 1.8540711168999979e-04 3.9935505493719320e-04 1.2187452986588761e-04
13 -1.4075050026169872e-01 1.8204883476184680e-02 -2.0674384501958849e-03
14 -2.4452271394244732e-04 -5.7393635529214925e-05 1.6908863929994199e-05
15 -3.4577717467029808e-03 -9.3350658134032805e-04 -1.5696623820874909e-03
16 5.4762334392971521e+00 -3.3427628201841029e+00 5.8008787111000384e+00
17 -1.7123087875076739e-02 1.5861563712562882e-02 -1.3049347364948762e-02
18 1.1434938302418579e-01 8.6112942994289246e-03 2.0292892978925857e-02
19 -3.8092989065812349e-02 -1.9963855292591714e-02 -9.8568020007968171e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056477e-02 8.4986882092497468e-03 -7.1565549648589286e-02
22 -5.5269240273286080e+00 3.3665609275390400e+00 -5.7932229791606122e+00
23 1.5450935830291862e-02 -1.0557581147017453e-01 -1.1539704280712934e-01
24 -7.5222270706101790e-04 1.1318969997713260e-04 -9.2841932954143699e-04
25 1.1778375109233756e-03 -7.1254208855309979e-05 3.8035457799329474e-03
26 -1.6497221843622341e+00 4.4233264004280688e+00 1.2763820593322264e+00
27 -1.3345796635606499e-01 3.6623792481486409e-02 -5.6711027332452466e-02
...

89
unittest/force-styles/tests/bond-fene.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 01:02:57 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond fene
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: fene
bond_coeff: ! |
1 250 3 0.022 1.5
2 300 2.2 0.005 1.1
3 350 2.6 0.022 1.3
4 650 2.4 0.015 1.2
5 450 2 0.018 1
equilibrium: 5 1.455 1.067 1.261 1.164 0.97
extract: ! |
kappa 1
r0 1
natoms: 29
init_energy: 7104.90048646724
init_stress: ! |-
-4.9948251498286945e+03 -4.7340263125122983e+03 -6.8013808554851912e+03 -2.4245897042972433e+02 -6.6838292208179359e+02 -4.4352973682370884e+02
init_forces: ! |2
1 1.5227919896222070e+02 -3.0529148584155752e+02 -6.3433757085556704e+02
2 -3.5333212194097899e+02 -2.9076506256617409e+02 4.1586183920727922e+02
3 1.0548620599418425e+02 2.2401883218533629e+02 1.4601385800824934e+02
4 3.5529689728963973e+02 -9.9603814743905076e+01 2.5209226476030145e+02
5 7.9696321149555558e+01 1.2247168409058740e+02 -4.0693965981450441e+02
6 1.0156075873076483e+02 -1.8365313608907709e+02 -5.1600872665290922e+02
7 -3.9992946369286209e+01 2.0513600565491416e+02 1.0234223464258143e+03
8 1.2657095794694379e+02 2.3239830998331399e+01 1.4918069506630005e+02
9 -1.2774905058939335e+02 -1.3759356528861915e+02 -5.6533381886943391e+02
10 5.3103772000875210e+01 2.0657439846843420e+02 -1.1013675426805511e+02
11 9.0033181313434426e+01 2.2302015951970537e+02 3.6593115492799160e+02
12 -7.9635294863700679e+01 -2.2570363606274100e+01 -5.6505670790779703e+01
13 -4.2188119294251698e+02 1.6689184252144125e+02 7.9292867795856647e+00
14 1.6122460170616077e+02 -3.2807068730473944e+01 4.1810732482274386e+02
15 1.1075486503536453e+01 -4.2557143575117459e+02 -1.5165859011579349e+02
16 -5.8426910673782959e+02 5.8489645259934196e+02 6.4541575932130058e+02
17 3.7053233184639009e+02 -2.5839327342083652e+02 -9.8303373795252321e+02
18 8.8468045396808748e+00 1.6544767458407111e+02 -6.9977416747130690e+02
19 3.6787485473148814e+02 2.3534638924853024e+02 4.4566956860384897e+02
20 -3.7672165927116902e+02 -4.0079406383260135e+02 2.5410459886745790e+02
21 1.7516048660156611e+02 2.2119569760719207e+02 -6.6542077353469892e+02
22 3.2434577178814351e+02 7.8602128234402713e+01 5.0886237049122559e+02
23 -4.9950625838970961e+02 -2.9979782584159477e+02 1.5655840304347336e+02
24 -1.5673836242352741e+02 5.9154321746725043e+02 -3.5572196180021797e+02
25 4.6452174308266660e+02 -7.4781269439732029e+01 3.9051471040056515e+02
26 -3.0778338065913920e+02 -5.1676194802751843e+02 -3.4792748600347160e+01
27 -7.4105937747798123e+01 6.5722929360523858e+02 -2.2054278458154329e+02
28 4.6683896868291521e+02 -2.0062608322401542e+02 3.1586777609755433e+02
29 -3.9273303093511709e+02 -4.5660321038122316e+02 -9.5324991516011053e+01
run_energy: 5895.10592527992
run_stress: ! |2-
1.1088505355432175e+04 3.5546088807250653e+03 3.2557814341123790e+03 7.2697015624401502e+03 5.4631672295275903e+03 1.4581760347047191e+03
run_forces: ! |2
1 -1.8918162240225552e+03 -2.4388259927986478e+03 1.2428342729121759e+03
2 1.7096002197927919e+03 1.9511234141048665e+03 -1.3725721715298373e+03
3 2.7313834789169664e+02 3.5422765758244850e+01 -1.1094964910147857e+02
4 2.1401194399739109e+02 -3.6777103788174806e+01 1.5669227887798993e+02
5 5.3629985194030354e+01 8.1439316351700484e+01 -2.0956985423585593e+02
6 6.2674742087151415e+01 -2.5967590880066624e+01 1.7984763969593359e+01
7 -9.5248521397931647e+00 1.1551743847716996e+02 6.2378465431559289e+02
8 -3.8149362366999259e+02 -5.1575575737774238e+02 -2.3534731433259367e+03
9 3.5568858489555208e+02 4.2994067924873264e+02 1.8565803434051006e+03
10 2.4500352533964872e+01 2.3865414593146343e+02 1.3571152956401585e+02
11 5.5954132376702262e+01 1.4656975631105090e+02 2.0410359108303498e+02
12 -1.4338526173170575e+02 -1.1459273840299397e+02 7.7668777386394311e+01
13 -2.4673916116616911e+02 8.4546345963916679e+01 1.0436889165915075e+00
14 7.8938191353083695e+01 -1.6856068960303688e+01 2.2141061403549966e+02
15 4.3611789176560203e+00 -2.3298539886534661e+02 -9.0757103956575861e+01
16 -2.8107598012312189e+02 3.5792138783125625e+02 6.5665942155710695e+01
17 1.2153742381331742e+02 -5.9374598905125616e+01 -4.6615853447201522e+02
18 1.3993981705833403e+03 5.1766795224034945e+02 3.4778975684492984e+03
19 -3.4385661364340335e+03 -2.5545468247867943e+03 -2.8293267196853612e+03
20 2.0391679658506932e+03 2.0368788725464449e+03 -6.4857084876393731e+02
21 -1.4666708084950656e+03 -1.3837988607988614e+03 4.2478287232452421e+03
22 -3.7136423340535798e+03 -1.2988077068535936e+03 -3.8937522841854202e+03
23 5.1803131425486454e+03 2.6826065676524549e+03 -3.5407643905982195e+02
24 1.6167688018980316e+03 -4.2244379331940263e+03 2.8509543001632555e+03
25 -5.4920460574729777e+03 -5.7767130079019933e+02 -4.1476257918441115e+03
26 3.8752772555749461e+03 4.8021092339842253e+03 1.2966714916808558e+03
27 7.6070725632903213e+02 -4.2646888736392593e+03 1.3495821840825786e+03
28 -4.7134055707433517e+03 8.7271793467099371e+02 -2.7949802044610983e+03
29 3.9526983144143196e+03 3.3919709389682653e+03 1.4453980203785197e+03
...

87
unittest/force-styles/tests/bond-fene_expand.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 01:30:26 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond fene/expand
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: fene/expand
bond_coeff: ! |
1 250 3 0.022 1.5 0.1
2 300 2.2 0.005 1.1 0.05
3 350 2.6 0.022 1.3 0.06
4 650 2.4 0.015 1.2 0.15
5 450 2 0.018 1 0.09
equilibrium: 5 1.555 1.117 1.321 1.314 1.06
extract: ! ""
natoms: 29
init_energy: 5926.02085912429
init_stress: ! |-
-4.4174665507749878e+03 -4.2320578947897247e+03 -5.8644836994169109e+03 -1.6285898653137428e+02 -6.2814567943242105e+02 -3.6789143362234518e+02
init_forces: ! |2
1 1.1734049764139522e+02 -3.0190531876638829e+02 -5.5924886655475916e+02
2 -3.0338793892892926e+02 -2.4966485515072475e+02 3.5707895897833311e+02
3 8.6337765803746919e+01 2.1824885827384793e+02 1.4243576569530256e+02
4 3.2928631926522041e+02 -9.2312017898254155e+01 2.3363709227801814e+02
5 7.3853610106887004e+01 1.1349301793976872e+02 -3.7710602621884311e+02
6 9.9755387154140266e+01 -1.5692886435416480e+02 -3.6617373010647697e+02
7 -3.2371902307081911e+01 1.6604534893247492e+02 8.2839928600070050e+02
8 1.0863225890716882e+02 1.2059236672467080e+01 9.9915298260117481e+01
9 -1.0955181209668024e+02 -1.1799402297446608e+02 -4.8480473248875199e+02
10 3.1792583111935983e+01 1.9105821312376960e+02 -1.0617603979013819e+02
11 8.3437406033160357e+01 2.0668184031667889e+02 3.3912326442866924e+02
12 -6.2798497540802188e+01 -1.0419127297857926e+01 -5.9651645366487685e+01
13 -3.9100175614142086e+02 1.5467625626168228e+02 7.3489055867664232e+00
14 1.4942282071021322e+02 -3.0405562780521535e+01 3.8750150518888478e+02
15 1.0264803381927134e+01 -3.9442123933385597e+02 -1.4055776314853728e+02
16 -4.9125994576900973e+02 5.0116852701296921e+02 4.9484702172230777e+02
17 3.0024840066812880e+02 -2.0938028997742512e+02 -7.9656829446510562e+02
18 7.3299985851217571e+00 1.4180715212492288e+02 -6.0080966628840451e+02
19 3.1594372314945184e+02 2.0212366649314311e+02 3.8275652980382358e+02
20 -3.2327372173457360e+02 -3.4393081861806598e+02 2.1805313648458096e+02
21 1.5020092270899937e+02 1.8976271005915342e+02 -5.7105575222002676e+02
22 2.7836938453072452e+02 6.7460185896018544e+01 4.3673054254276570e+02
23 -4.2857030723972389e+02 -2.5722289595517196e+02 1.3432520967726109e+02
24 -1.3467334054508910e+02 5.0754541726570164e+02 -3.0535902364924596e+02
25 3.9873542407199579e+02 -6.4190625361937720e+01 3.3520938680842625e+02
26 -2.6406208352690669e+02 -4.4335479190376390e+02 -2.9850363159180311e+01
27 -6.3329315340599010e+01 5.6398417998805996e+02 -1.8910602077885551e+02
28 4.0041383936090841e+02 -1.7207959413995059e+02 2.7092388905417050e+02
29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01
run_energy: 5970.39207741535
run_stress: ! |2-
1.6208867736373519e+04 6.7948579600320027e+03 7.1305695826795391e+03 9.7633828322861664e+03 7.2600321463915925e+03 1.5447157157420643e+03
run_forces: ! |2
1 -2.4528067899599305e+03 -2.9341498758694834e+03 1.8474502628810092e+03
2 2.2849953443131358e+03 2.4832132528641532e+03 -1.9734041065370207e+03
3 2.4645121926310981e+02 5.6107471210645315e+01 -8.6795186329367851e+01
4 1.9616286871603430e+02 -3.4646936665248838e+01 1.4521984946881906e+02
5 4.4786043366163092e+01 7.0355159622163413e+01 -1.8206446229257014e+02
6 6.3014259396422148e+01 -2.3443604305372531e+01 7.3335878209082523e+01
7 -7.5439226250126969e+00 8.8159986346211809e+01 4.7619146069988375e+02
8 -5.2794374027797267e+02 -6.7850905833180059e+02 -3.0044325103852425e+03
9 5.0875826270523237e+02 5.9895242277843204e+02 2.5707270877003639e+03
10 2.2692333933019427e+01 2.2468607061589762e+02 1.0652917744563030e+02
11 4.9524433239219128e+01 1.3194159227606778e+02 1.8593459451158319e+02
12 -1.2924900910837812e+02 -1.0786813076932702e+02 7.2902771957494465e+01
13 -2.2563078857895891e+02 7.9098261816218340e+01 5.9928622881036187e-01
14 7.1714363938493051e+01 -1.4069611756278411e+01 1.9685384363446633e+02
15 5.3227157848209936e+00 -2.1039435001417377e+02 -8.2608217922982035e+01
16 -1.9602835424600102e+02 2.9522300430908854e+02 -1.8289236857613002e+02
17 4.5780760140603689e+01 -2.4655654127193632e+01 -1.6354736069382949e+02
18 1.4538209315245763e+03 1.8016876637042560e+02 5.1960640192178516e+03
19 -4.4445174898483028e+03 -3.2140466357034707e+03 -4.0221471271913274e+03
20 2.9906965583237265e+03 3.0338778693330451e+03 -1.1739168920265240e+03
21 -1.6853486613016630e+03 -1.8034506859630817e+03 5.9502858979499688e+03
22 -4.4700832926138246e+03 -1.4721556143241976e+03 -5.1672896924006909e+03
23 6.1554319539154876e+03 3.2756063002872793e+03 -7.8299620554927776e+02
24 2.0293017347310815e+03 -5.5779536635571512e+03 3.7011650252507684e+03
25 -6.3683824848081467e+03 -2.5625161247114107e+02 -4.9590463888100294e+03
26 4.3390807500770652e+03 5.8342052760282922e+03 1.2578813635592610e+03
27 6.4608153662309178e+02 -5.9696003016405839e+03 1.7149735844085783e+03
28 -5.5676765991366801e+03 1.3628574542763808e+03 -3.3980237947784067e+03
29 4.9215950625135883e+03 4.6067428473642030e+03 1.6830502103698284e+03
...

73
unittest/force-styles/tests/data.colloid Normal file
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@ -0,0 +1,73 @@
LAMMPS data file via write_data, version 21 Jul 2020, timestep = 5000
27 atoms
2 atom types
-0.2436910920596036 13.743691092059596 xlo xhi
-0.2436910920596036 13.743691092059596 ylo yhi
-0.2436910920596036 13.743691092059596 zlo zhi
Masses
1 9
2 1
Atoms # atomic
21 1 8.218284363111994 3.8616496369708644 3.926644621675435 0 0 1
14 2 3.971804908882051 12.196374430867266 11.800922980362827 1 -1 2
4 2 12.749633950530594 0.2895775102974337 13.665118030342807 1 0 -4
6 2 10.48479135210438 0.7314009568199128 0.20579559916130968 0 0 -1
11 2 6.370393143436297 0.7506711988180665 11.228922122628624 -1 1 0
16 2 1.781613249220567 9.315352564201742 13.003045928765761 1 -1 -1
15 2 2.5907208520939946 7.092392808241224 9.564419981414446 -2 0 -1
10 2 2.06473035593474 10.936583460926354 0.2143993310674837 1 -2 2
17 2 10.89572436719935 1.4615862891785334 5.9966656418333475 -3 -2 0
12 2 8.989180695332816 13.155343018320753 7.380136516456334 3 -2 -1
23 2 9.679726091492721 5.587125576488552 0.5505405659916122 0 1 -1
26 2 10.150200745369286 13.451068779020826 13.1305422632724 0 0 -2
27 2 0.5854518735680864 3.3706426419449973 13.20338885987352 3 3 -4
2 2 12.401535589626157 4.499183730038622 8.453939258351905 0 -2 0
9 1 11.284839488845652 10.602811415241838 12.294336783300636 0 0 -1
7 2 3.67365214779975 0.6031426192504774 3.744838163244472 -1 0 -3
25 2 0.580286149741973 6.5570299426679615 8.204514419385035 2 -1 1
5 2 0.4370415403230168 12.62671878288036 10.900794906743482 -3 1 -2
20 2 0.5960686789505689 -0.03029382390167784 6.650651587937794 1 -1 -2
3 2 2.4025882097830804 3.537273393359948 6.539574857512142 -1 1 -1
8 2 0.2515454304433808 3.209093417679412 6.394794043739663 1 1 0
24 2 0.8855320855058237 10.07143392738017 2.6866421503905222 0 0 0
22 2 1.1569993715184617 9.633923152653242 12.34752906065215 -2 0 2
1 1 11.516625939770336 4.289372112043943 11.847412277845446 -1 -1 -1
13 2 3.4573289217000625 10.709357504995712 0.2070680620433607 -3 1 2
18 2 8.388010639142333 4.8343459387085295 0.022914514686456666 0 2 2
19 2 0.8904095150489832 6.178968410953466 12.739150191807628 -2 -2 1
Velocities
21 0.5108629151801364 0.5071783225038178 0.038121513505701005
14 0.04442371287433498 -0.9592694013198345 1.2892900869531516
4 -0.2178346847645286 0.6098857389317441 -0.11034167964068448
6 -0.1576695048262709 -1.2130499080058224 -1.532174167207837
11 2.8099374837612547 -0.04484558137222933 -2.949735057364872
16 -2.514269472184712 0.8600214136555172 -1.334072825855178
15 -1.9716757999689132 0.34144027670649985 -1.289546613298351
10 1.593221282752536 -1.4854596141900234 -0.5931052285995597
17 0.30576221579017154 -1.7264461829362503 0.9151292837107401
12 1.856996336103833 1.2171769820936116 0.7446116107611583
23 0.6826664104612703 -1.2226601048696837 -0.575337461330738
26 2.060350188652742 1.4611540801166607 -1.2802524060106233
27 0.249900902388907 2.388571043902052 -1.8492601452320174
2 0.2605802271656383 0.7180097106986123 0.23261242169201765
9 -0.34764522027409256 0.3030477382656852 -0.27629534212658624
7 -2.269133408440061 -3.1960327319813473 -0.148176086091223
25 1.1175412259994884 -0.5507974421930979 1.1903914944413345
5 0.20657924357863497 1.6144987892387104 -1.4640329026812684
20 0.0590579871685183 -0.24749314593051103 -1.104019292812069
3 -0.5186327771760407 0.5748836420503801 -1.1735732476681855
8 -0.4437666044968981 1.7357347488421837 1.9514880021657892
24 -0.28726920313585036 -0.13725286038541634 2.2362521378373943
22 0.07031578857583798 2.4612824702440497 1.159670483206302
1 -0.6115443594925424 -1.3770574953178165 0.6488398210995187
13 -1.7087317711505776 1.2667666619290276 0.6879911689583401
18 1.023336469072999 1.4409480361581861 0.7015199009707059
19 1.783253733076145 -0.8055837104480024 0.5986765907881554

16
unittest/force-styles/tests/in.colloid Normal file
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@ -0,0 +1,16 @@
variable newton_pair index on
variable newton_bond index on
variable units index lj
variable input_dir index .
variable data_file index ${input_dir}/data.colloid
variable pair_style index 'zero 8.0'
atom_style atomic
atom_modify map array
neigh_modify delay 2 every 2 check no
timestep 0.01
units ${units}
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

92
unittest/force-styles/tests/kspace-ewald_nozforce.yaml Normal file
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@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:14:07 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab nozforce
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
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
1 -5.2206771887658943e-01 8.2092716641334329e-02 0.0000000000000000e+00
2 2.1693903829318817e-01 -2.7927861552229305e-01 0.0000000000000000e+00
3 -3.4431684378643801e-02 -9.3072637218381445e-03 0.0000000000000000e+00
4 1.6297859881038013e-01 2.8852601805448030e-02 0.0000000000000000e+00
5 1.6019985134449477e-01 7.5436361467604754e-02 0.0000000000000000e+00
6 5.6481531228200665e-01 4.1679985765871463e-01 0.0000000000000000e+00
7 -3.4209721978750263e-01 -3.9984396831970670e-01 0.0000000000000000e+00
8 -1.4129044569095472e-01 -6.1689555678793007e-01 0.0000000000000000e+00
9 1.8222478940751916e-01 3.2011243047943372e-01 0.0000000000000000e+00
10 -5.1661247919076315e-02 1.1067475077169277e-01 0.0000000000000000e+00
11 -8.4669875945943968e-02 1.5095743463211175e-01 0.0000000000000000e+00
12 4.5741440577763515e-01 -4.2654712552449048e-01 0.0000000000000000e+00
13 -1.5597032418106432e-01 1.1611461366044702e-01 0.0000000000000000e+00
14 -1.7228226924755827e-01 1.3656996830861831e-01 0.0000000000000000e+00
15 -1.3781820350751567e-01 8.5592039476758322e-02 0.0000000000000000e+00
16 -3.4310225376566400e-01 4.3356489402218990e-01 0.0000000000000000e+00
17 1.3398758000490049e-01 -4.1297852445140776e-01 0.0000000000000000e+00
18 7.3018610540764362e-01 1.5461055670151038e+00 0.0000000000000000e+00
19 -2.5925238656641114e-01 -7.7445922519024368e-01 0.0000000000000000e+00
20 -3.9378990654178680e-01 -7.0329956300491681e-01 0.0000000000000000e+00
21 5.1865366949828340e-01 5.4317145701042313e-01 0.0000000000000000e+00
22 -2.9464392578389154e-01 -1.2315564069397771e-01 0.0000000000000000e+00
23 -2.8787383348123141e-01 -2.9290360518755271e-01 0.0000000000000000e+00
24 6.2598634622894167e-02 1.7443480404415288e+00 0.0000000000000000e+00
25 1.2975379714426077e-01 -7.0440473186448149e-01 0.0000000000000000e+00
26 -2.2233830537492869e-01 -9.7471462858413116e-01 0.0000000000000000e+00
27 -8.5924682160715782e-01 1.6508884428561106e+00 0.0000000000000000e+00
28 5.7108983323284834e-01 -9.1775706639800869e-01 0.0000000000000000e+00
29 4.1169480682986315e-01 -8.0573566099654348e-01 0.0000000000000000e+00
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
1 -5.0922198207275216e-01 8.3299374769207374e-02 0.0000000000000000e+00
2 2.0313997125119648e-01 -2.8559662507968914e-01 0.0000000000000000e+00
3 -3.4169529669450076e-02 -9.1320476095310878e-03 0.0000000000000000e+00
4 1.6415735470196405e-01 2.7630906100053938e-02 0.0000000000000000e+00
5 1.5801741050662524e-01 7.5219480567487992e-02 0.0000000000000000e+00
6 5.5924732284848488e-01 4.1159692353723032e-01 0.0000000000000000e+00
7 -3.4278065443293276e-01 -4.0379989711671849e-01 0.0000000000000000e+00
8 -1.2932327988973355e-01 -6.1414548453877604e-01 0.0000000000000000e+00
9 1.7224295378348622e-01 3.1583564204538828e-01 0.0000000000000000e+00
10 -5.3287915345397070e-02 1.1165778094386405e-01 0.0000000000000000e+00
11 -8.6512483505532381e-02 1.5455497998789855e-01 0.0000000000000000e+00
12 4.6260824709191073e-01 -4.2658119411285045e-01 0.0000000000000000e+00
13 -1.5764562974893831e-01 1.1682487185077797e-01 0.0000000000000000e+00
14 -1.7358231824085660e-01 1.3774426850511587e-01 0.0000000000000000e+00
15 -1.3804091748748470e-01 8.4301227071595833e-02 0.0000000000000000e+00
16 -3.5428477826991744e-01 4.4004208038718706e-01 0.0000000000000000e+00
17 1.4336979258817731e-01 -4.0685018683212876e-01 0.0000000000000000e+00
18 7.7410627953828881e-01 1.6016860432757520e+00 0.0000000000000000e+00
19 -2.7106489742044282e-01 -7.9223413845691382e-01 0.0000000000000000e+00
20 -4.2043235259953632e-01 -7.3414545899552996e-01 0.0000000000000000e+00
21 5.2066128136749024e-01 4.5609238431952892e-01 0.0000000000000000e+00
22 -2.9124694813290708e-01 -8.0658431270677095e-02 0.0000000000000000e+00
23 -2.8864262412198810e-01 -2.5712303806367826e-01 0.0000000000000000e+00
24 7.6818103390669135e-02 1.6938501771318075e+00 0.0000000000000000e+00
25 1.1774898875879186e-01 -6.8178289845849072e-01 0.0000000000000000e+00
26 -2.2401379838848151e-01 -9.4803798767516445e-01 0.0000000000000000e+00
27 -8.6795336552829527e-01 1.6456749267345261e+00 0.0000000000000000e+00
28 5.7535731007479385e-01 -9.1129108719960294e-01 0.0000000000000000e+00
29 4.1472845895276644e-01 -8.0463259181767532e-01 0.0000000000000000e+00
...

92
unittest/force-styles/tests/kspace-ewald_slab.yaml Normal file
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@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:13:06 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
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
1 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01
2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01
3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02
4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02
5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01
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run_vdwl: 0
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run_stress: ! |2-
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run_forces: ! |2
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...

89
unittest/force-styles/tests/kspace-pppm_ad.yaml Normal file
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@ -0,0 +1,89 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:41:05 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
kspace_modify diff ad
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
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
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

93
unittest/force-styles/tests/kspace-pppm_cg_ad.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:43:09 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm/cg
pre_commands: ! ""
post_commands: ! |
set atom 22*23 charge 0.0
set atom 25*26 charge 0.0
set atom 28*29 charge 0.0
set type 5 charge 0.0
pair_modify compute no
kspace_style pppm/cg 1.0e-6
kspace_modify gewald 0.3
kspace_modify diff ad
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
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
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5 7.8194018232840473e-02 5.8018701824568544e-02 -6.0263079331701309e-02
6 1.6117380184714480e-02 5.4780294941511365e-01 -5.9899597328599008e-01
7 7.4101754686267826e-02 -5.2984781742029785e-01 2.8761020474946458e-01
8 5.1696693743970212e-01 -8.4212250878844264e-01 3.9221247456711178e-01
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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6 1.7944902202958236e-02 5.4047287556800272e-01 -6.2633356849966371e-01
7 7.0852335155610874e-02 -5.3347310633932465e-01 3.1198393100321459e-01
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20 -4.6542073867597039e-01 -8.0237046056720795e-01 8.0842931457880551e-01
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...

99
unittest/force-styles/tests/kspace-pppm_disp_ad.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:45:21 202
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-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
kspace_modify diff ad
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
1 -5.2063665240580304e-01 8.3117174771044994e-02 2.1710553061105919e-01
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3 -3.4432215176582161e-02 -9.2969634192587840e-03 1.9961232370677446e-02
4 1.6306726209806033e-01 2.8786549069047165e-02 -7.8208050743167903e-02
5 1.6009445181310883e-01 7.5390408181996160e-02 -3.8094767180636785e-02
6 5.6298151562100762e-01 4.1542447598654658e-01 -6.7791198174917133e-01
7 -3.4300451974980500e-01 -3.9964506991054849e-01 3.9320824352606026e-01
8 -1.4142515692900004e-01 -6.1660561002020808e-01 3.3900672595857140e-01
9 1.8213225561965096e-01 3.2051754859596393e-01 4.8853859046917199e-02
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...

90
unittest/force-styles/tests/kspace-pppm_nozforce.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:24:33 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab nozforce
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
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
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run_forces: ! |2
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...

90
unittest/force-styles/tests/kspace-pppm_slab.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:24:38 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_forces: ! |2
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...

88
unittest/force-styles/tests/kspace-pppm_stagger.yaml Normal file
View File

@ -0,0 +1,88 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:27:35 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm/stagger
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style pppm/stagger 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
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
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29 4.1187460365847078e-01 -8.0559715142821642e-01 4.4313023169089372e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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25 1.1739827770831035e-01 -6.8172720908194795e-01 2.1292828073010400e-01
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29 4.1483886618353916e-01 -8.0439411171811659e-01 4.1599644392583446e-01
...

92
unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml Normal file
View File

@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:30:43 202
epsilon: 2e-13
prerequisites: ! |
atom full
pair tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab nozforce
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
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
1 -5.0659134677314954e-01 6.3236387648241049e-02 0.0000000000000000e+00
2 2.1133683960973745e-01 -2.6863101617815471e-01 0.0000000000000000e+00
3 -3.2007450377182521e-02 -8.5824787767274768e-03 0.0000000000000000e+00
4 1.6015900323129503e-01 2.0046662556320961e-02 0.0000000000000000e+00
5 1.4373116828850599e-01 6.8642461915548458e-02 0.0000000000000000e+00
6 4.5048678956625748e-01 4.3413340867398648e-01 0.0000000000000000e+00
7 -2.6428461189109337e-01 -4.1576174966615725e-01 0.0000000000000000e+00
8 1.1921051999659532e-02 -6.6503918133869055e-01 0.0000000000000000e+00
9 7.1395916732501286e-02 3.4478312678448186e-01 0.0000000000000000e+00
10 -7.2960414851980515e-02 1.2459882570790733e-01 0.0000000000000000e+00
11 -1.0864385068999977e-01 1.7076025996515692e-01 0.0000000000000000e+00
12 4.8652542445346686e-01 -4.7999566127101656e-01 0.0000000000000000e+00
13 -1.5505219503345941e-01 1.3668728881541059e-01 0.0000000000000000e+00
14 -1.7702961002752693e-01 1.4726459116336785e-01 0.0000000000000000e+00
15 -1.4813444730152320e-01 1.0169696956939388e-01 0.0000000000000000e+00
16 -4.8967391063528742e-01 5.2911039562682749e-01 0.0000000000000000e+00
17 2.9812723898590610e-01 -4.4985167893831207e-01 0.0000000000000000e+00
18 7.5295016829067707e-01 1.5809149798801962e+00 0.0000000000000000e+00
19 -2.6581236047254825e-01 -7.9371904002643301e-01 0.0000000000000000e+00
20 -4.0051255403603270e-01 -7.3079579085126212e-01 0.0000000000000000e+00
21 2.7191955094066944e-01 2.3592012427573444e-01 0.0000000000000000e+00
22 -1.5281287443492195e-01 1.7047539507905031e-02 0.0000000000000000e+00
23 -1.6433850795141611e-01 -1.6112835784404433e-01 0.0000000000000000e+00
24 1.6352022150194268e-01 1.0183892035491851e+00 0.0000000000000000e+00
25 9.7603553846683441e-02 -3.6007435676382482e-01 0.0000000000000000e+00
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27 -5.8419070747836588e-01 8.8702468383613242e-01 0.0000000000000000e+00
28 4.3685554856863890e-01 -5.0281523811716922e-01 0.0000000000000000e+00
29 2.2141953278896287e-01 -4.2425048718040281e-01 0.0000000000000000e+00
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
1 -4.9283366697424219e-01 6.7509803271427735e-02 0.0000000000000000e+00
2 1.9729546519138016e-01 -2.7636937693778246e-01 0.0000000000000000e+00
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4 1.6115065870137332e-01 1.8822872782323252e-02 0.0000000000000000e+00
5 1.4176429590430786e-01 6.8176243111408491e-02 0.0000000000000000e+00
6 4.4629743731897220e-01 4.2854923981812915e-01 0.0000000000000000e+00
7 -2.6520596143491332e-01 -4.2004918709246636e-01 0.0000000000000000e+00
8 2.1443830084821366e-02 -6.6185221349632251e-01 0.0000000000000000e+00
9 6.3353882717635993e-02 3.4000152174552384e-01 0.0000000000000000e+00
10 -7.4145873579962537e-02 1.2535995705540501e-01 0.0000000000000000e+00
11 -1.0997129715759803e-01 1.7388751392531543e-01 0.0000000000000000e+00
12 4.9122130074125170e-01 -4.7920873468718922e-01 0.0000000000000000e+00
13 -1.5656460878422412e-01 1.3686280506804901e-01 0.0000000000000000e+00
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15 -1.4837153768194108e-01 1.0017874975385921e-01 0.0000000000000000e+00
16 -4.9666159718867298e-01 5.3388893317928054e-01 0.0000000000000000e+00
17 3.0328295505737091e-01 -4.4489564059306502e-01 0.0000000000000000e+00
18 7.9599319663460444e-01 1.6331931351893643e+00 0.0000000000000000e+00
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20 -4.2649788848127296e-01 -7.5958251159474921e-01 0.0000000000000000e+00
21 2.7391850612082885e-01 1.8476557598354837e-01 0.0000000000000000e+00
22 -1.5079422770362008e-01 4.2490216111271656e-02 0.0000000000000000e+00
23 -1.6541483158667528e-01 -1.4165127004594436e-01 0.0000000000000000e+00
24 1.7076915929729478e-01 9.9271765454153926e-01 0.0000000000000000e+00
25 8.7256141071843568e-02 -3.4913406699191918e-01 0.0000000000000000e+00
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27 -5.8767102571338559e-01 8.8378784057344151e-01 0.0000000000000000e+00
28 4.3822292844883004e-01 -4.9861224527564257e-01 0.0000000000000000e+00
29 2.2366936290714734e-01 -4.2423672082268232e-01 0.0000000000000000e+00
...

92
unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml Normal file
View File

@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:30:38 202
epsilon: 2e-13
prerequisites: ! |
atom full
pair tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
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
1 -5.1875059319876482e-01 5.1660852898514097e-02 -5.7568746684221916e-01
2 2.1689992534273889e-01 -2.6058788219741147e-01 4.1798750467672274e-01
3 -3.2123603964927645e-02 -8.8740124548059782e-03 -1.3836110655816162e-02
4 1.5801256389492813e-01 2.1126659375654909e-02 7.8030101326860571e-02
5 1.4630529362834138e-01 7.0541031372980123e-02 1.0367534136208822e-01
6 4.5271336509733173e-01 4.3434073283904712e-01 1.9672609182540585e-01
7 -2.5202832073509374e-01 -4.0972860647817611e-01 -5.1025448731009770e-01
8 -2.7733728801934087e-03 -6.6285305944413486e-01 -4.2259182161309783e-01
9 8.7284510947996261e-02 3.4644067741232221e-01 5.2649415280028289e-01
10 -7.0358238250045405e-02 1.2324438068757468e-01 9.7430764543568638e-02
11 -1.0611397012429427e-01 1.6778028608628817e-01 1.0243492986761592e-01
12 4.7522165036946828e-01 -4.7569230861934814e-01 -3.7620104501978141e-01
13 -1.5084555220571103e-01 1.3477824777242514e-01 1.5530580320476042e-01
14 -1.7331931611645846e-01 1.4489217533438961e-01 1.5187450400216165e-01
15 -1.4457383479163205e-01 1.0191957555196750e-01 1.2647045003724980e-01
16 -4.6380086833284712e-01 5.1725747136642608e-01 1.3944164623658954e+00
17 2.5830539911922701e-01 -4.4001348824516739e-01 -1.6368568925682263e+00
18 7.1711828509507158e-01 1.5135594083235546e+00 -3.0000511375094279e+00
19 -2.6526242862377652e-01 -7.5615232036394919e-01 1.6174668711138471e+00
20 -3.6412116833354524e-01 -6.8003985707517800e-01 1.5219834320490606e+00
21 2.1913962201245335e-01 2.8436767546323427e-01 -1.5830999741451532e+00
22 -1.1342236771135741e-01 -2.1501547367331550e-02 8.1828468024256407e-01
23 -1.3904196539005109e-01 -1.8302644136991242e-01 7.6537752144201421e-01
24 9.9781913572244155e-02 9.7885535038983940e-01 -1.2668572125502537e+00
25 1.3435697022842072e-01 -3.4498868790162351e-01 6.9488200140438949e-01
26 -2.4062268840602163e-01 -6.1062269338471520e-01 5.8807795407966368e-01
27 -6.0379577180174060e-01 9.0922264678215248e-01 -1.6721200413729438e+00
28 4.2997465966368542e-01 -5.0965848067708741e-01 9.0674794598209418e-01
29 2.4583990189455251e-01 -4.3624778607752923e-01 7.9388967726077175e-01
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
1 -5.0354821726811139e-01 5.5967846131381935e-02 -5.1985966695336350e-01
2 2.0222486815064800e-01 -2.6827509138693428e-01 3.8174919658879292e-01
3 -3.1827569249092247e-02 -8.6118627137726084e-03 -1.1373445003762840e-02
4 1.5884510347610806e-01 1.9754860539942493e-02 6.8025846474256690e-02
5 1.4401187575283883e-01 6.9928630801443029e-02 9.2658665634254483e-02
6 4.4757511852983761e-01 4.2745385614446446e-01 1.2847050232720492e-01
7 -2.5262128248313159e-01 -4.1322519150847548e-01 -4.5142442746491723e-01
8 7.8668596525731087e-03 -6.5836225310240626e-01 -3.5751093292782843e-01
9 7.8606817422723047e-02 3.4074009853801468e-01 4.8592767822570571e-01
10 -7.1715830727829805e-02 1.2387945822813282e-01 8.8253410001734311e-02
11 -1.0768356090563561e-01 1.7087075095931867e-01 9.2378379692929419e-02
12 4.8042014088476770e-01 -4.7452461053388789e-01 -3.3912039294236951e-01
13 -1.5249102711632326e-01 1.3493433497263962e-01 1.4388497485065629e-01
14 -1.7486786117504285e-01 1.4592040512192123e-01 1.4102485981181104e-01
15 -1.4490740376759367e-01 1.0021404392401717e-01 1.1275703958375444e-01
16 -4.7182047286026119e-01 5.2091789992423199e-01 1.3402111830145120e+00
17 2.6451183057843936e-01 -4.3324675568171989e-01 -1.5822695555453863e+00
18 7.6153366131732314e-01 1.5679688830295708e+00 -2.8820913963693444e+00
19 -2.7709505739544776e-01 -7.7394339602668338e-01 1.5650790746108196e+00
20 -3.9117632343532288e-01 -7.1056069742775840e-01 1.4625309334873893e+00
21 2.2289308101459848e-01 2.3168859506651321e-01 -1.5087148284954559e+00
22 -1.1285725823795631e-01 5.2592648174756979e-03 7.8339690235084547e-01
23 -1.4106022560010598e-01 -1.6271731633631403e-01 7.2870145507787210e-01
24 1.0567507776161272e-01 9.4863518705455885e-01 -1.2119574136930193e+00
25 1.2332508864360726e-01 -3.3234902843161318e-01 6.6369683402887292e-01
26 -2.3610725689732170e-01 -5.9227409253955976e-01 5.6153342732297529e-01
27 -6.0550030290005896e-01 9.0785621304206510e-01 -1.6001786116251175e+00
28 4.3104584110072031e-01 -5.0620710007808045e-01 8.6898263429887912e-01
29 2.4674428573343818e-01 -4.3769293252848607e-01 7.5523767363729677e-01
...

104
unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:01:29 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair born/coul/long/cs
kspace ewald
pre_commands: ! ""
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: born/coul/long/cs 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 225.013257749962
init_coul: 225.821984927182
init_stress: ! |2-
4.6612535625392223e+02 4.5192055444711946e+02 7.9054321026840489e+02 -1.0129681203253186e+02 3.7655451167028815e+01 1.0478181459526597e+02
init_forces: ! |2
1 -4.2744171995291200e+00 6.5642049804715057e+01 8.4068013672777155e+01
2 4.0209527054590872e+01 3.0391860097447168e+01 -4.8931506055848843e+01
3 -3.3540726546558716e+01 -9.0449991459008160e+01 -3.5301559106720546e+01
4 -5.4885786039716677e+00 1.4626415089572660e+00 -4.0890600022047829e+00
5 -2.2350692696076688e+00 -2.1239945832175642e+00 7.8825542300878579e+00
6 -1.3482330357706749e+02 1.4551263564508565e+02 1.3402990144793662e+02
7 3.2821833942167022e+00 -4.2934248972448188e+01 -2.4388196078229467e+02
8 7.8570433339101591e+00 -8.2133390712202736e+00 6.5769497957263397e+01
9 1.9839979052896229e+01 1.3822694649422328e+01 8.2044395343559273e+01
10 9.3004048017983607e+01 -1.1568985543733307e+02 -3.3734440281173242e+01
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29 3.3466068368781215e+01 3.5333331417895330e+01 8.7040706686759854e+00
run_vdwl: 158.33589406052
run_coul: 227.519616203199
run_stress: ! |2-
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run_forces: ! |2
1 3.4740137122325940e+00 5.4427031477546514e+01 5.7644049810271660e+01
2 2.4668394006494108e+01 1.7380374422568075e+01 -3.0485717186930390e+01
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29 2.3410895051280438e+01 2.4458635343944739e+01 6.5365157793386128e+00
...

100
unittest/force-styles/tests/mol-pair-buck_mdf.yaml Normal file
View File

@ -0,0 +1,100 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 20:03:37 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/mdf
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: buck/mdf 6.5 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! |
a 2
c 2
natoms: 29
init_vdwl: 143.750172479889
init_coul: 0
init_stress: ! |2-
2.8545976884034133e+02 2.8737056463500437e+02 4.6112835758703841e+02 -5.4336275648975430e+01 3.0319466756231911e+01 4.6620664187526550e+01
init_forces: ! |2
1 -4.1623775151169555e+00 3.8386433272823908e+01 4.8752021330530219e+01
2 2.3627361587143497e+01 1.9437613546652713e+01 -2.7808992069327079e+01
3 -1.9523183463523988e+01 -5.0755464292132672e+01 -2.0167041215602033e+01
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5 -1.3267826706072230e+00 -2.2204322651025663e+00 6.0778809239934031e+00
6 -7.1123087387748683e+01 7.7052619768181358e+01 6.6070798021478453e+01
7 1.0818938743625450e-01 -2.1456243768010403e+01 -1.2988779129476640e+02
8 2.7685557706153210e+00 -6.4055292922227114e+00 3.5054112799000308e+01
9 1.0385287961110039e+01 1.1200082491913735e+01 4.5981266170177641e+01
10 4.8483647065769190e+01 -6.2863074345822859e+01 -1.7919412685351613e+01
11 -1.1854581336088006e+00 -3.0186793607682243e+00 -4.9190264271625024e+00
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21 -1.0785489161434048e+01 -1.2742891547555134e+01 3.6432159976717223e+01
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23 2.8333539309671401e+01 1.7005761819019146e+01 -8.8808401648973057e+00
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28 -2.7672094503404313e+01 1.1892775106158119e+01 -1.8723460085236635e+01
29 2.1029505808433630e+01 2.4450001388294194e+01 5.1038879408118385e+00
run_vdwl: 120.390339444037
run_coul: 0
run_stress: ! |2-
2.5557076115460899e+02 2.5949083036036279e+02 3.7924820713448941e+02 -5.4331912086309863e+01 2.7329510888117166e+01 4.1741880429358943e+01
run_forces: ! |2
1 -9.5106296778717858e-01 3.5350903139580076e+01 3.9457788501955015e+01
2 1.8087885768281200e+01 1.4881431751248465e+01 -2.0866803303326282e+01
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8 8.4374815617239507e-01 -3.2803127898386091e+00 3.3704959962345320e+01
9 8.3054223919475838e+00 8.6081913218743473e+00 3.6111642806027483e+01
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18 -1.8736484154392354e-02 -3.1832301275527011e-02 2.8465565812628272e-02
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23 2.3901606557704575e+01 1.3772050192861254e+01 -7.3071673474361880e+00
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26 1.5250008770356276e+01 2.5905305780853841e+01 2.1161920651718211e+00
27 5.7138512823990517e+00 -3.0278816202265425e+01 1.0694975152036214e+01
28 -2.2862795498173114e+01 9.8830391808041718e+00 -1.5214428418290540e+01
29 1.7155077880941484e+01 2.0400984758876589e+01 4.5160201909218829e+00
...

98
unittest/force-styles/tests/mol-pair-cosine_squared.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 20:46:36 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair cosine/squared
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: cosine/squared 8.0
pair_coeff: ! |
1 1 0.02 2.80615512077343 6.25 wca
1 2 0.01 1.9643085845414 4.375
1 3 0.02 3.19901683768171 7.125 wca
1 4 0.0173205080756888 3.14289373526624 7 wca
1 5 0.0173205080756888 3.14289373526624 7 wca
2 2 0.005 1.12246204830937 2.5 wca
2 3 0.01 2.35717030144968 5.25 wca
2 4 0.005 0.561231024154687 1.25 wca
2 5 0.00866025403784439 2.30104719903421 5.125 wca
3 3 0.02 3.59187855458999 wca
3 4 0.0173205080756888 3.53575545217453 7.875 wca
3 5 0.0173205080756888 3.53575545217453 7.875
4 4 0.015 3.47963234975906 7.75 wca
4 5 0.015 3.47963234975906 7.75 wca
5 5 0.015 3.47963234975906 7.75 wca
extract: ! ""
natoms: 29
init_vdwl: 743.463090276839
init_coul: 0
init_stress: ! |2-
2.1615191386773317e+03 2.1833503580687548e+03 4.6304037820363574e+03 -7.5575560824755155e+02 1.6895783707398664e+01 6.6358284339784689e+02
init_forces: ! |2
1 -2.3329022081476449e+01 2.6992842685624959e+02 3.3272330534500645e+02
2 1.5828736263760558e+02 1.3024841197748106e+02 -1.8629415637216283e+02
3 -1.4542889594788969e+02 -3.8847535524587693e+02 -1.3923064678402602e+02
4 -6.3904517215596396e-02 -5.2798715649958680e-02 -5.4165273652241559e-02
5 -1.7095757265662631e-01 -4.3920987156044811e-01 1.6225984662307766e-01
6 -8.3190467433390165e+02 9.6394063779339410e+02 1.1509096361607592e+03
7 5.8199535653327224e+01 -3.3609847795404386e+02 -1.7179587637669722e+03
8 1.4451245131105273e+02 -1.0927798346835793e+02 3.9991128748155791e+02
9 7.9161294099509263e+01 8.5267804683808123e+01 3.5031393741204874e+02
10 5.2880587000195203e+02 -6.1626859702258218e+02 -1.9317373233135118e+02
11 1.8952689551789748e-02 -3.6450410348181445e-02 -3.3396200051671127e-02
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29 1.2861074587519965e+02 1.4952779475291308e+02 3.1215155717207590e+01
run_vdwl: 138.84942616973
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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2 1.8554316294662915e+01 1.4018577318380505e+01 -2.2755279352656078e+01
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25 -3.0030497348451107e+01 5.3791965267018789e+00 -2.5777972255019399e+01
26 1.7601898030125380e+01 3.1030277597742348e+01 1.9565163453989600e+00
27 3.4853021063422780e+00 -3.8980356049683181e+01 1.1690463271668129e+01
28 -2.5472026590932217e+01 1.1754820471432726e+01 -1.7174321002767144e+01
29 2.2008453023180525e+01 2.7248993907140910e+01 5.4661360036080850e+00
...

95
unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml Normal file
View File

@ -0,0 +1,95 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 00:08:57 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cut/tip4p/cut
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/tip4p/cut 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 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: 584.670383161597
init_coul: -128.977932168035
init_stress: ! |2-
1.4231788668968429e+03 1.6927574767724261e+03 3.8078398168257504e+03 -1.0764787790650696e+03 -2.0803003943962983e+02 7.2362441321593531e+02
init_forces: ! |2
1 1.3685076237497921e+02 3.9938821720012220e+02 1.4670208005238968e+02
2 9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00
3 -1.4545919698213564e+02 -3.8860035342587304e+02 -1.3922529274243627e+02
4 2.0451930122273901e-01 1.9998707505206059e-01 -1.9241529187480502e-01
5 -4.0641917540788286e-01 6.8305809252357585e-01 -8.1657240858196867e-02
6 -8.3005254010483441e+02 9.6027302935298758e+02 1.1479396193868151e+03
7 5.7965799397930574e+01 -3.3542576215961554e+02 -1.7140610309344002e+03
8 2.2225178154228578e+02 -1.9967111112394331e+01 7.5267414307456966e+02
9 1.6389055151637297e+00 -5.6390633543953870e+00 1.5311382036446766e+00
10 5.2847373884576496e+02 -6.1581374394089164e+02 -1.9338541651113385e+02
11 -1.0650139622803310e+00 1.3236640560743722e+00 -5.2793717146291574e-01
12 2.5409781942525186e+01 1.5668165489039685e+01 -1.2455369942020832e+01
13 -3.8402453550913235e-01 1.8207125947890837e-01 -1.7705990497731289e-01
14 -1.2512809595558640e+00 5.7459561642481449e-01 -2.8979110225243121e-01
15 2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01
16 4.6129519562627820e+02 -3.2953707101679004e+02 -1.1861891151002549e+03
17 -4.5520722245183856e+02 3.2122612632014523e+02 1.1988324451177598e+03
18 1.0743707732075643e-01 4.7708085939928919e+00 -8.4413424342163204e+00
19 1.7141655109952687e+00 -1.6053719639650721e+00 6.5795299293212599e+00
20 -3.3084525007896382e+00 -5.6180547380703150e+00 4.8413072040789036e+00
21 9.3280739780820443e-01 3.1537173825438378e+00 -7.8568349917788334e+00
22 3.7050652612958657e+00 1.4003826804296502e+00 5.0400300091900805e+00
23 -6.8171671139915162e+00 -4.4579919295941908e+00 2.3028567081889286e+00
24 -8.7255143168850235e-01 7.8448375432859114e+00 -3.8112987366481188e+00
25 5.0290773121564376e+00 -9.4339583438843400e-01 4.1845154167803242e+00
26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01
27 -1.0468877328824875e+00 9.2905066770498319e+00 -3.6991349617673341e+00
28 8.5365856050054738e+00 -2.4636423220451302e+00 4.2276358718634395e+00
29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00
run_vdwl: 102.201551627136
run_coul: -113.741038555643
run_stress: ! |2-
4.0014600129344200e+02 4.7040479159512131e+02 2.6187982187362940e+02 -3.3090359512659597e+02 -8.0167395608208707e+01 1.2621079474133124e+02
run_forces: ! |2
1 3.1753236607870527e+01 8.3621965560621064e+01 3.0316315705469126e+01
2 1.4286521816346817e-01 -2.2824033053781676e+00 -7.5551028598716607e-01
3 -2.3574844485150459e+02 9.7602108049923189e+01 8.4388085098137793e+01
4 -8.8996147506143097e-02 3.2157993972313093e-01 -2.6834896820998838e-01
5 -5.1176916574565534e-01 6.2243255603457825e-01 3.0305994432614902e-01
6 1.0988105846786355e+02 -9.6340673534605699e+01 -1.2877648279860219e+02
7 4.4591402242519891e+00 -1.1562262283680836e+01 -3.8449891020868478e+01
8 -1.8500965167232737e+00 3.2142650056503392e+01 1.0393367138995389e+02
9 1.6031489636542831e+00 -6.7043927734105306e+00 9.3597428383141301e-01
10 3.9843477308596469e+01 -6.6883715988133289e+01 -8.8591575899663255e+01
11 -1.2251023797384710e+00 1.4050643967343674e+00 -8.2053525232354940e-01
12 2.1038151524680664e+01 1.6333275303649856e+01 -1.0224098598118850e+01
13 -3.5460666553890013e-01 3.4985635732495085e-01 -2.8587446855444615e-01
14 -1.5532009832170448e+00 6.6724072634342102e-01 -4.7736439663808239e-01
15 1.8618156771424255e-01 -1.8742423255956700e-01 -1.0508719656263246e+00
16 5.0203980325375476e+01 -6.4427827617601864e+01 1.3348341161221096e+01
17 -1.7324426977223428e+01 1.5943360667512028e+01 3.6242060039458565e+01
18 -5.1241102539663741e-01 4.6504778154450488e+00 -7.5635987942225089e+00
19 2.1299065183839345e+00 -1.7007859776984058e+00 6.5142740712969927e+00
20 -3.2615904151011352e+00 -5.6090817211786161e+00 4.2429891830803017e+00
21 8.0725664470101466e-01 3.0937836217001409e+00 -7.2913744396245024e+00
22 3.9626147738858628e+00 1.5703953178352748e+00 4.8509809061089939e+00
23 -7.0701622215717324e+00 -4.4624511069210673e+00 2.0542173473160599e+00
24 -9.5073882777578100e-01 8.5254907477746880e+00 -5.0322651147010440e+00
25 5.5723193594212104e+00 -7.0640302764433882e-01 4.4527213493097140e+00
26 -4.8649545576039950e+00 -7.4562686931111752e+00 -1.0189291230630704e+00
27 -1.5560829938132452e+00 9.3812896556818455e+00 -3.7919414490477714e+00
28 8.9221125088199820e+00 -2.5727956403610084e+00 4.4191995401320501e+00
29 -3.6328662849226316e+00 -5.3344848705224015e+00 -1.6032274443909087e+00
...

1
unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cut/tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on

1
unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/cut/tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on