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regenerated unit tests with run_torque

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This commit is contained in:
alphataubio
2024-08-04 23:15:33 -04:00
parent 90cdb023dd
commit b83521b22e
8 changed files with 356 additions and 139 deletions
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2
unittest/force-styles/test_fix_timestep.cpp
View File

@ -882,7 +882,7 @@ TEST(FixTimestep, kokkos_omp)
ASSERT_EQ(lmp->atom->natoms, nlocal); ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package // relax error a bit for KOKKOS package
double epsilon = 5.0 * test_config.epsilon; double epsilon = 10.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs // relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE) #if defined(FFT_SINGLE)
if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;

59
unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
View File

@ -1,6 +1,7 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
date_generated: Sun Aug 4 23:03:14 2024
epsilon: 4e-13 epsilon: 4e-13
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
input_file: in.dipole input_file: in.dipole
natoms: 29 natoms: 29
global_scalar: 12.096663886115623 global_scalar: 12.09666388611562
global_vector: ! |- global_vector: ! |-
36 0.1869766531219188 1.3884401940983202 -1.143641040188948 0.09347675524754469 2.007142286709465 0.4254066968459499 -0.0025731892196910453 0.0016183796860617433 -0.017497577807990692 -0.0020955754000787407 0.00154466844932338 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849446 0.2759117656261482 -0.22726511374584468 0.1484623788565729 0.40028504859566105 0.017981325048433843 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.0981752799752815 0.053341609668295986 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05 36 0.18697665312191875 1.38844019409832 -1.143641040188948 0.09347675524754463 2.0071422867094646 0.4254066968459497 -0.002573189219691044 0.0016183796860617416 -0.017497577807990692 -0.0020955754000787394 0.0015446684493233788 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849443 0.27591176562614816 -0.22726511374584468 0.14846237885657274 0.4002850485956609 0.017981325048433826 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.09817527997528139 0.05334160966829589 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05
run_pos: ! |2 run_pos: ! |2
1 -2.7397105633323537e-01 2.4781785743666527e+00 -1.7980596873158383e-01 1 -2.7397105633323537e-01 2.4781785743666527e+00 -1.7980596873158383e-01
2 3.1208634768681343e-01 2.9563521874575622e+00 -8.4152963592209495e-01 2 3.1208634768681343e-01 2.9563521874575622e+00 -8.4152963592209495e-01
@ -50,22 +51,22 @@ run_pos: ! |2
28 -2.7298172127749782e+00 -4.0269250728459882e+00 1.5452330932758489e+00 28 -2.7298172127749782e+00 -4.0269250728459882e+00 1.5452330932758489e+00
29 -1.3036629303295193e+00 -3.6048159970063285e+00 2.2185254278264974e+00 29 -1.3036629303295193e+00 -3.6048159970063285e+00 2.2185254278264974e+00
run_vel: ! |2 run_vel: ! |2
1 6.6645514337822221e-04 6.0192577730141302e-04 -3.7299030694254800e-04 1 6.6645514337822231e-04 6.0192577730141302e-04 -3.7299030694254806e-04
2 4.4186462683745379e-03 -4.6840896920226343e-03 6.9463033422740798e-03 2 4.4186462683745396e-03 -4.6840896920226326e-03 6.9463033422740798e-03
3 -8.2788283512656355e-04 1.6664323303816283e-03 -3.6067014934863556e-04 3 -8.2788283512656355e-04 1.6664323303816279e-03 -3.6067014934863551e-04
4 -2.3360131422093099e-03 -2.4652356574843341e-04 -6.7612095269435129e-03 4 -2.3360131422093108e-03 -2.4652356574843422e-04 -6.7612095269435129e-03
5 -9.9515654282019347e-03 -1.0186535017680895e-02 7.0490084717633053e-03 5 -9.9515654282019347e-03 -1.0186535017680895e-02 7.0490084717633053e-03
6 -6.3804753331014364e-05 1.1107780038266837e-03 4.6244242981496387e-04 6 -6.3804753331014364e-05 1.1107780038266837e-03 4.6244242981496387e-04
7 -3.0142488152500515e-05 -5.6684692709220636e-04 -5.9335396255129249e-04 7 -3.0142488152500515e-05 -5.6684692709220636e-04 -5.9335396255129249e-04
8 2.1070083677950848e-04 -5.2394803973737354e-04 6.1467530744658834e-04 8 2.1070083677950848e-04 -5.2394803973737354e-04 6.1467530744658834e-04
9 3.6195183545487952e-03 -8.3369682502568449e-03 -1.6601527132808564e-02 9 3.6195183545487952e-03 -8.3369682502568432e-03 -1.6601527132808564e-02
10 3.2079212235368532e-04 6.8314953697639464e-04 -1.4658709900665799e-04 10 3.2079212235368521e-04 6.8314953697639464e-04 -1.4658709900665799e-04
11 -3.7785845503840996e-03 -6.5404736905947487e-03 -6.2889329470937165e-03 11 -3.7785845503840996e-03 -6.5404736905947487e-03 -6.2889329470937165e-03
12 9.6291409057966740e-04 -6.5439203151497081e-04 -1.4918221706275551e-03 12 9.6291409057966740e-04 -6.5439203151497092e-04 -1.4918221706275551e-03
13 -1.3242589815117630e-03 1.6385138464187414e-03 -5.7720431286344674e-04 13 -1.3242589815117625e-03 1.6385138464187401e-03 -5.7720431286344717e-04
14 3.1480939042203030e-03 -7.0000358651570562e-03 2.4177974139595096e-03 14 3.1480939042203030e-03 -7.0000358651570562e-03 2.4177974139595096e-03
15 -3.3454335023896131e-03 4.4058024755002799e-04 1.4883635219226489e-02 15 -3.3454335023896152e-03 4.4058024755002799e-04 1.4883635219226489e-02
16 -1.7846013433072094e-04 -2.8806672944350730e-04 1.5882710120078808e-03 16 -1.7846013433072089e-04 -2.8806672944350730e-04 1.5882710120078808e-03
17 5.7176195253866985e-04 2.6935646129835835e-04 5.3688215217051862e-04 17 5.7176195253866985e-04 2.6935646129835835e-04 5.3688215217051862e-04
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
@ -79,4 +80,34 @@ run_vel: ! |2
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
1 -6.0660818391266602e+00 1.9626142015743959e+01 3.7810315455845227e+01
2 3.1086627430245031e+01 3.1559922086010953e+01 3.3385905729180720e+01
3 2.2321864729536994e+01 9.8592747252142914e+00 1.0210115187357207e+01
4 -2.3120749196899688e+01 -1.5899805743706104e+00 -6.5512410473677818e+00
5 -1.8329210639420552e+01 5.7005263786272700e+01 9.3968307252608074e+00
6 -5.8025493341725245e+01 1.0466802807207529e+01 1.0911933765209140e+01
7 1.6893959738182637e+01 2.2082773261488860e+01 1.3985144361215289e+01
8 -4.5187945100859821e+01 3.0772942031362557e+01 7.6461850322358078e+00
9 -1.5180502321667255e+01 -3.4199898773076569e+01 4.8547447534871750e+01
10 1.1517719857511585e+01 7.9452374131701542e-01 -1.7119436064829323e+01
11 1.0442950702528758e+01 7.6816289767997219e+01 7.1166317558599355e+00
12 -3.5964317585734498e+00 -8.1220469491431153e+00 2.0923830245103037e+01
13 -2.5929181494647704e+01 -3.2833031788579881e+00 5.7968524934518165e+01
14 -2.0295740978463765e+01 2.5641485002706430e+00 5.0370803328630622e+01
15 -3.7219665122688724e+01 2.2710632544675340e+00 3.3747728711895171e+01
16 8.9845518011810181e+00 2.2562606948955214e+01 1.3731908367575469e+00
17 -1.3257834489616751e+01 1.1571932592993791e+01 -2.7222135722054990e+00
18 3.6797531368782984e+01 -4.8449756711271370e+01 4.6735301744348575e+01
19 -3.6539921027013356e+00 -1.4434974695842002e+00 2.1465476017408964e+01
20 5.8197218381159274e+01 -2.4226041453460791e+01 -7.2276449578839550e+00
21 -1.5833118978634616e+01 -1.5011099827401669e+01 2.0299638507345083e+01
22 -3.5901038361540287e+00 -3.6231138768557685e+01 -3.0226233062003047e+01
23 -8.4961498180872912e+00 3.4214654432737127e+01 -1.2845241682264085e+01
24 1.8945253142131943e+01 -1.5910276330193202e+01 -2.3294771297456020e+01
25 1.4926980431453991e+00 -8.2573776498377303e+00 -2.8232701560097244e+01
26 2.0312538690670358e+01 -7.8590237308018986e+00 -1.0821678612971260e+01
27 -1.1320545333645292e+01 -3.9980842064526570e+01 -5.1295313234694916e+01
28 3.6290258946306180e+00 1.8294018697218410e+00 -1.2938753473310651e+00
29 2.4092346285942053e+01 4.3370903825013755e+01 -2.2770854107671028e+01
... ...

65
unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
View File

@ -1,7 +1,8 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
epsilon: 2e-13 date_generated: Sun Aug 4 23:03:30 2024
epsilon: 1e-12
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
input_file: in.dipole input_file: in.dipole
natoms: 29 natoms: 29
global_scalar: 9.042301471806708 global_scalar: 9.04230147180671
global_vector: ! |- global_vector: ! |-
28 0.1863641554205169 1.420148091453985 -1.1292034459301246 0.09086316406911916 1.9990627120668834 0.47615124832482786 -0.006387790127403963 -0.00558070983166458 0.0010748001531976797 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977056 -0.00023513173250148996 -0.00023642170879896256 6.332884080784521 0.28221278023295715 -0.2243960653415431 0.14027648316892322 0.39706891031681196 0.02252697627211294 -0.000934258230287154 2.0887944455121046 0.00021358500655954555 -4.6225518401838857e-05 -4.628692634326172e-05 0.0032370232941587745 4.1199960358459955e-05 4.165326165323854e-05 28 0.18636415542051693 1.4201480914539861 -1.1292034459301235 0.09086316406911915 1.9990627120668836 0.47615124832483197 -0.006387790127403967 -0.005580709831664581 0.0010748001531976801 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977065 -0.00023513173250148996 -0.00023642170879896256 6.332884080784522 0.28221278023295737 -0.22439606534154288 0.14027648316892316 0.3970689103168121 0.022526976272113326 -0.000934258230287154 2.0887944455121055 0.00021358500655954563 -4.6225518401838857e-05 -4.628692634326172e-05 0.003237023294158777 4.1199960358459955e-05 4.165326165323854e-05
run_pos: ! |2 run_pos: ! |2
1 -2.6730556919536941e-01 2.4568877649772691e+00 -1.7525449543283766e-01 1 -2.6730556919536941e-01 2.4568877649772691e+00 -1.7525449543283766e-01
2 3.1651774679036304e-01 2.9312403511996870e+00 -8.4441875599840355e-01 2 3.1651774679036304e-01 2.9312403511996870e+00 -8.4441875599840355e-01
@ -50,21 +51,21 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2 run_vel: ! |2
1 6.7245251088027887e-04 6.1138248355858786e-04 -3.7339702570044338e-04 1 6.7245251088027887e-04 6.1138248355858764e-04 -3.7339702570044338e-04
2 4.4052559672891761e-03 -4.6696302057353299e-03 6.9799826311339004e-03 2 4.4052559672891761e-03 -4.6696302057353291e-03 6.9799826311339021e-03
3 -8.4229974223012048e-04 1.6692222625580460e-03 -3.4811445486190135e-04 3 -8.4229974223012048e-04 1.6692222625580464e-03 -3.4811445486190130e-04
4 -2.3115850080186896e-03 -2.1921753106846976e-04 -6.6129202326324875e-03 4 -2.3115850080186900e-03 -2.1921753106847122e-04 -6.6129202326324875e-03
5 -9.9270913083732166e-03 -1.0162835960427124e-02 6.6835450876805242e-03 5 -9.9270913083732166e-03 -1.0162835960427124e-02 6.6835450876805242e-03
6 -6.3349132255598176e-05 1.1213920888471765e-03 4.3957112467583707e-04 6 -6.3349132255598176e-05 1.1213920888471765e-03 4.3957112467583707e-04
7 -3.0550264536359436e-05 -5.7212395421602175e-04 -5.7852611868756802e-04 7 -3.0550264536359436e-05 -5.7212395421602175e-04 -5.7852611868756802e-04
8 2.1230260290084160e-04 -5.2946150247993511e-04 6.1002092957609434e-04 8 2.1230260290084160e-04 -5.2946150247993511e-04 6.1002092957609445e-04
9 3.5835237205891044e-03 -8.2976423766382163e-03 -1.6569654205811610e-02 9 3.5835237205891039e-03 -8.2976423766382163e-03 -1.6569654205811610e-02
10 3.2215400971380464e-04 6.7777051599916360e-04 -1.4690970683667591e-04 10 3.2215400971380464e-04 6.7777051599916360e-04 -1.4690970683667594e-04
11 -3.8262569070299369e-03 -6.4899437483942309e-03 -6.0625717608142051e-03 11 -3.8262569070299374e-03 -6.4899437483942292e-03 -6.0625717608142043e-03
12 9.6903366708958486e-04 -6.5830810892723922e-04 -1.4851103246954738e-03 12 9.6903366708958486e-04 -6.5830810892723943e-04 -1.4851103246954738e-03
13 -1.3051803182304389e-03 1.5782109043276430e-03 -5.7359190198993059e-04 13 -1.3051803182304387e-03 1.5782109043276438e-03 -5.7359190198992950e-04
14 3.1570944675627741e-03 -6.9925437658747589e-03 2.5670995049832746e-03 14 3.1570944675627737e-03 -6.9925437658747589e-03 2.5670995049832746e-03
15 -3.3107454411357724e-03 5.6059336622465679e-04 1.4845717250576757e-02 15 -3.3107454411357724e-03 5.6059336622465647e-04 1.4845717250576757e-02
16 -1.8030723242303502e-04 -2.9205235801445917e-04 1.5828900167446096e-03 16 -1.8030723242303502e-04 -2.9205235801445917e-04 1.5828900167446096e-03
17 5.7535428047488272e-04 2.7096053960059093e-04 5.2484092395923122e-04 17 5.7535428047488272e-04 2.7096053960059093e-04 5.2484092395923122e-04
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
@ -79,4 +80,34 @@ run_vel: ! |2
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
1 -6.0554110246137771e+00 1.9847575898948492e+01 3.8198295167231464e+01
2 3.0670154989358359e+01 3.0869771736844150e+01 3.2281895844842595e+01
3 2.2350393637174943e+01 9.7433278995078823e+00 1.0139982748947251e+01
4 -2.2319106887091241e+01 -9.3329601970119924e-01 -6.6119344773777815e+00
5 -1.7362349894562058e+01 5.6916612156073434e+01 9.0140846563597901e+00
6 -5.6431434532037585e+01 1.0405919833939263e+01 1.1049076828983900e+01
7 1.8941670488698040e+01 2.1618049896982015e+01 1.4635688267029467e+01
8 -4.4090277831995607e+01 3.0850568334747003e+01 7.8191692458467950e+00
9 -1.5149678159864287e+01 -3.2837983461253856e+01 4.8126635558511659e+01
10 1.0555810741910328e+01 1.1981655127247099e+00 -1.6419552949860684e+01
11 1.0099254195449902e+01 7.7469406011570371e+01 7.5590595843916741e+00
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... ...

125
unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
View File

@ -1,6 +1,7 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
date_generated: Sun Aug 4 23:05:01 2024
epsilon: 1e-12 epsilon: 1e-12
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -17,57 +18,57 @@ post_commands: ! |
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2 fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
input_file: in.dipole input_file: in.dipole
natoms: 29 natoms: 29
global_scalar: 12.427074202242965 global_scalar: 12.427074202242943
global_vector: ! |- global_vector: ! |-
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@ -80,4 +81,34 @@ run_vel: ! |2
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run_torque: ! |2
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... ...

55
unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
View File

@ -1,6 +1,7 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
date_generated: Sun Aug 4 23:05:44 2024
epsilon: 5e-14 epsilon: 5e-14
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -47,21 +48,21 @@ run_pos: ! |2
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run_vel: ! |2 run_vel: ! |2
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... ...

61
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
View File

@ -1,6 +1,7 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
date_generated: Sun Aug 4 23:06:12 2024
epsilon: 5e-14 epsilon: 5e-14
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -47,22 +48,22 @@ run_pos: ! |2
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... ...

65
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
View File

@ -1,7 +1,8 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
epsilon: 5e-14 date_generated: Sun Aug 4 23:06:24 2024
epsilon: 1e-09
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
atom full atom full
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11 1.0029538892476616e+01 7.5954385909691013e+01 7.3007469972968329e+00
12 -4.3426796896782767e+00 -8.1001966016605333e+00 2.1257757266240482e+01
13 -2.5500259866998451e+01 -4.0349873895005244e+00 5.7253943535376834e+01
14 -1.9740783544629842e+01 2.4880810055376386e+00 4.9332890104457455e+01
15 -3.7858651752636511e+01 2.1350171870992058e+00 3.4131916828008087e+01
16 8.7293637981640515e+00 2.1899924459230121e+01 1.5797402991246403e+00
17 -1.3199648711378435e+01 1.1876311033096576e+01 -2.7807378203351321e+00
18 3.6467281704104735e+01 -4.6970689064704345e+01 4.5649671004201224e+01
19 -3.7489510745725738e+00 -1.0981176366359855e+00 2.0800734654432205e+01
20 5.7455033085797261e+01 -2.4326458010599001e+01 -7.4899387026919069e+00
21 -1.6206139753654561e+01 -1.4585380566496216e+01 1.9939522722180151e+01
22 -3.2047183087292246e+00 -3.5248879840343484e+01 -2.9237401937218184e+01
23 -8.1664301406545050e+00 3.3251331285361523e+01 -1.2478883646107191e+01
24 1.8548205926643970e+01 -1.5471259313254437e+01 -2.2359754777438564e+01
25 1.7957735754273969e+00 -8.1588343326224404e+00 -2.8068048031631573e+01
26 1.9987257689466691e+01 -7.8181391579229382e+00 -1.0516987996373377e+01
27 -1.0524888030911917e+01 -3.9194439307774175e+01 -5.1012481858332137e+01
28 3.9261232485831696e+00 2.2974819448840798e+00 -1.3982370348710909e+00
29 2.4614874928044500e+01 4.2553358572515293e+01 -2.2682298252282088e+01
... ...

63
unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
View File

@ -1,6 +1,7 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 27 Jun 2024
date_generated: Fri Mar 18 22:17:59 2022 tags: generated
date_generated: Sun Aug 4 23:11:49 2024
epsilon: 5e-14 epsilon: 5e-14
skip_tests: skip_tests:
prerequisites: ! | prerequisites: ! |
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1 fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
input_file: in.dipole input_file: in.dipole
natoms: 29 natoms: 29
global_scalar: 9.924697652139484 global_scalar: 9.924697652139486
global_vector: ! |- global_vector: ! |-
4 0.437308072017019 0.3665139279582143 8.603313153695396 1.3213844984440877 4 0.43730807201701904 0.36651392795821436 8.603313153695398 1.3213844984440881
run_pos: ! |2 run_pos: ! |2
1 -2.7857754700604942e-01 2.4737788516853181e+00 -1.7257396330013031e-01 1 -2.7857754700604942e-01 2.4737788516853181e+00 -1.7257396330013031e-01
2 3.0850115944710327e-01 2.9513142622511719e+00 -8.4681556480583575e-01 2 3.0850115944710327e-01 2.9513142622511719e+00 -8.4681556480583575e-01
@ -50,22 +51,22 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2 run_vel: ! |2
1 5.2257770354932143e-04 4.7726828362807121e-04 -3.0522943208439774e-04 1 5.2257770354932143e-04 4.7726828362807121e-04 -3.0522943208439790e-04
2 3.4303751874469003e-03 -4.2180945960502980e-03 5.7574961491201398e-03 2 3.4303751874469003e-03 -4.2180945960502972e-03 5.7574961491201398e-03
3 -6.3573466121110811e-04 1.3140213521350942e-03 -2.7079367477976328e-04 3 -6.3573466121110811e-04 1.3140213521350942e-03 -2.7079367477976312e-04
4 -1.7843971684490083e-03 -1.5758975301724681e-04 -5.2242082857429824e-03 4 -1.7843971684490083e-03 -1.5758975301724708e-04 -5.2242082857429824e-03
5 -8.2227072251703382e-03 -8.5099569970796211e-03 5.4461443188764105e-03 5 -8.2227072251703399e-03 -8.5099569970796211e-03 5.4461443188764088e-03
6 -3.5789209403806882e-05 8.6848093647978698e-04 3.1971012031399484e-04 6 -3.5789209403806882e-05 8.6848093647978698e-04 3.1971012031399484e-04
7 -2.0124049923183825e-05 -4.3697732547062816e-04 -4.3839548145203471e-04 7 -2.0124049923183825e-05 -4.3697732547062816e-04 -4.3839548145203471e-04
8 1.5805774595943574e-04 -4.0027425549530720e-04 5.0330078142215716e-04 8 1.5805774595943574e-04 -4.0027425549530720e-04 5.0330078142215716e-04
9 2.8822403754462040e-03 -6.8160818050074920e-03 -1.4036982183720428e-02 9 2.8822403754462040e-03 -6.8160818050074920e-03 -1.4036982183720428e-02
10 2.4663804309963582e-04 5.4279437979848041e-04 -1.1317926570306191e-04 10 2.4663804309963582e-04 5.4279437979848041e-04 -1.1317926570306194e-04
11 -3.1643374866053924e-03 -5.2717858128617642e-03 -4.7921591091986630e-03 11 -3.1643374866053928e-03 -5.2717858128617642e-03 -4.7921591091986630e-03
12 7.5165507333444881e-04 -5.1625440836408545e-04 -1.1731908604625759e-03 12 7.5165507333444903e-04 -5.1625440836408534e-04 -1.1731908604625759e-03
13 -1.4118493310107784e-03 1.1905767851418925e-03 -4.3306400341165912e-04 13 -1.4118493310107784e-03 1.1905767851418921e-03 -4.3306400341165853e-04
14 2.7000698448074781e-03 -5.6421006571202893e-03 2.4657183892946829e-03 14 2.7000698448074786e-03 -5.6421006571202893e-03 2.4657183892946824e-03
15 -2.5296352230596542e-03 4.9931947404907107e-04 1.2186033148767308e-02 15 -2.5296352230596559e-03 4.9931947404907074e-04 1.2186033148767310e-02
16 -1.5201520334258572e-04 -2.1134042562761163e-04 1.2515192941693033e-03 16 -1.5201520334258574e-04 -2.1134042562761152e-04 1.2515192941693033e-03
17 4.4810518325242042e-04 2.0606663095337982e-04 3.9041801229218036e-04 17 4.4810518325242042e-04 2.0606663095337982e-04 3.9041801229218036e-04
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
@ -79,4 +80,34 @@ run_vel: ! |2
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
1 -6.1647479505817486e+00 1.9357854481281628e+01 3.7382095469801669e+01
2 3.0399315613293311e+01 3.0488051135473462e+01 3.1728765947776601e+01
3 2.2007507947491852e+01 9.4109998472825360e+00 9.8661001086723026e+00
4 -2.1950531720941324e+01 -1.0737412605116079e+00 -6.4281696957501318e+00
5 -1.6930079491113258e+01 5.6073518561418972e+01 8.8118719638429521e+00
6 -5.5485763909032769e+01 1.0218557927200671e+01 1.0838895552811653e+01
7 1.8274326315933930e+01 2.1216280114332651e+01 1.4239716147511169e+01
8 -4.3381267441302278e+01 3.0143904332030072e+01 7.6018916372387642e+00
9 -1.4934802548271753e+01 -3.2261821345722943e+01 4.7416505231431628e+01
10 1.0289618520530993e+01 1.3758943483850052e+00 -1.6328406293854261e+01
11 1.0022735700488102e+01 7.5963128697318808e+01 7.3062507665818677e+00
12 -4.2090738469241007e+00 -8.1165678952507214e+00 2.1227230241477443e+01
13 -2.5544233766756054e+01 -3.9693193673378122e+00 5.7328310568812682e+01
14 -1.9554818948115717e+01 2.4625292894237067e+00 4.9365595084792723e+01
15 -3.7732026063957683e+01 2.3516660930031059e+00 3.4270024136423686e+01
16 8.6994109169845970e+00 2.1823823960601231e+01 1.5850366309435540e+00
17 -1.3251302305826963e+01 1.1835081351476667e+01 -2.7742173173135507e+00
18 3.6436604246446350e+01 -4.6921806536773992e+01 4.5605291742591788e+01
19 -3.7134483050033200e+00 -1.1451664296014052e+00 2.0787182552853508e+01
20 5.7452322820219557e+01 -2.4299279960037826e+01 -7.4670459237528863e+00
21 -1.6224953575653984e+01 -1.4594202239704996e+01 1.9953946153191371e+01
22 -3.2024997164679143e+00 -3.5228129036774767e+01 -2.9219994848442951e+01
23 -8.1719497151916940e+00 3.3245432738961291e+01 -1.2477031579495556e+01
24 1.8566283378926865e+01 -1.5480360463086017e+01 -2.2356249481261020e+01
25 1.7702057938310602e+00 -8.1663491932637875e+00 -2.8079286197541229e+01
26 1.9982234080733210e+01 -7.8123940419804336e+00 -1.0520190172157513e+01
27 -1.0531819764937168e+01 -3.9207117548030453e+01 -5.1024512970804658e+01
28 3.9143073850182430e+00 2.3112509566228780e+00 -1.3939273469717621e+00
29 2.4603599138901966e+01 4.2571715320386566e+01 -2.2684445980646203e+01
... ...