jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

increase code coverage

This commit is contained in:
Axel Kohlmeyer 2020-08-09 07:13:26 -04:00
parent d7c1162e9d
commit 2053776118
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
11 changed files with 197 additions and 197 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

100
unittest/force-styles/tests/fix-timestep-nph.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 2e-13
prerequisites: ! |
atom full
@ -10,60 +10,60 @@ prerequisites: ! |
fix npt
pre_commands: ! ""
post_commands: ! |
fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target}
fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
input_file: in.fourmol
natoms: 29
global_scalar: 157.324084394267
global_scalar: 157.324342558061
global_vector: ! |-
24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05
24 0.03782582730845563 0.03782582730845563 0.08149262752796986 0.028119558903421393 0.028119558903421393 0.0527171493109954 0.10922307816947409 0.0034329971508844604 -0.00019663936227634895 0.16528845193168182 0.011258118934021979 -0.0001767050030808935 0.002791882968285112 0.002791882968285112 0.002791882968285112 23.569551012162435 23.569551012162435 82.8396274600218 0.021704883273300262 0.000682207493931851 -3.9076305819928785e-05 27.145514121895616 0.12593449698077608 3.1024924904494816e-05
run_pos: ! |2
1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01
2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01
3 -7.8679406499634030e-01 1.2879238896903091e+00 -6.2985962074376367e-01
4 -1.6983508689208335e+00 1.5485507120553619e+00 -1.3090740335237649e+00
5 -9.9822362610628446e-01 9.7059178327208873e-01 4.8133283579378805e-01
6 2.0731578997600852e-01 2.9369199533756873e-01 -1.2989983940484056e+00
7 2.9732049856721066e-01 -1.3670824228683820e-02 -2.6798109247446122e+00
8 1.1613836783107718e+00 -4.9915436629927434e-01 -6.4740468605744717e-01
9 1.3752093886077708e+00 -2.5633130263037884e-01 3.5143116828591303e-01
10 2.0697172771365651e+00 -1.5053090112620575e+00 -1.0148318472702567e+00
11 1.8004691326464890e+00 -2.0605734926844761e+00 -1.9974723951257767e+00
12 3.0648420576766995e+00 -5.0172220725141692e-01 -1.7110756166390724e+00
13 4.1495796235373703e+00 -9.1890162476539494e-01 -1.7291687382938923e+00
14 2.6507260113874676e+00 -4.2628071570110926e-01 -2.8369139400053305e+00
15 3.0272474889497811e+00 5.8223252223821920e-01 -1.2904683582655618e+00
16 2.7163153811267016e+00 -2.4945709263372340e+00 3.7301408873007702e-02
17 2.2470275508683653e+00 -2.1652158128376060e+00 1.3371864141063039e+00
18 2.1640193458234744e+00 3.1415905844613432e+00 -3.7647850584300668e+00
19 1.5372038198236488e+00 2.7405645597509940e+00 -4.5580715669238208e+00
20 2.8137560989809263e+00 3.8328857187362351e+00 -4.2226177654158983e+00
21 5.0386056327335638e+00 -4.2248976159905514e+00 -3.8792153227350212e+00
22 4.4801937422603775e+00 -4.3602313602800971e+00 -4.7944325776618140e+00
23 5.9016643248442691e+00 -3.7068695953262285e+00 -4.1618030039231240e+00
24 2.0912528066779519e+00 3.2808599954428237e+00 3.4731709976312999e+00
25 1.2930745176052829e+00 3.4093626421312360e+00 2.7721860251521679e+00
26 2.6233197897187619e+00 4.1742416849882025e+00 3.5360039301778361e+00
27 -2.0937405892170871e+00 -4.5162291869933497e+00 2.3391434707562553e+00
28 -2.9030522490503463e+00 -4.1684036478723572e+00 1.7670967961731758e+00
29 -1.4181475545948583e+00 -3.7307185494882242e+00 2.5104492266458731e+00
1 -2.8141343498751503e-01 2.5848081694761129e+00 -1.8309382462779311e-01
2 3.1986473504266399e-01 3.0737731697045190e+00 -9.2489246315700946e-01
3 -7.2998464504762772e-01 1.2804424876519276e+00 -6.7969392967526154e-01
4 -1.6415656929067879e+00 1.5410659176204780e+00 -1.3589061356585619e+00
5 -9.4141839987945009e-01 9.6312260928622617e-01 4.3149952164063876e-01
6 2.6415890533356734e-01 2.8624440159113274e-01 -1.3488296480747550e+00
7 3.5416346111915775e-01 -2.1111661328320430e-02 -2.7296432449044277e+00
8 1.2182508251789601e+00 -5.0657947032688710e-01 -6.9723820755199561e-01
9 1.4320842738420207e+00 -2.6376432187952137e-01 3.0159790810698617e-01
10 2.1266127272937982e+00 -1.5127084519335181e+00 -1.0646648377240817e+00
11 1.8573574669265760e+00 -2.0679562921583612e+00 -2.0473049081649988e+00
12 3.1217679127666020e+00 -5.0914899507335143e-01 -1.7609081345676820e+00
13 4.2065354355755371e+00 -9.2631553760989416e-01 -1.7790012641346209e+00
14 2.7076396710997699e+00 -4.3370947134576809e-01 -2.8867456786331838e+00
15 3.0841722167219512e+00 5.7477711565023792e-01 -1.3403005465619460e+00
16 2.7732295651086272e+00 -2.5019412398023180e+00 -1.2531049629437518e-02
17 2.3039296855901945e+00 -2.1725942389075730e+00 1.2873521944332929e+00
18 2.2209181945709329e+00 3.1340605174203846e+00 -3.8146165368469349e+00
19 1.5940839053517477e+00 2.7330459203977613e+00 -4.6079026877693652e+00
20 2.8706743970762645e+00 3.8253359524627308e+00 -4.2724490374661599e+00
21 5.0955905299128617e+00 -4.2322177666629912e+00 -3.9290467495728212e+00
22 4.5371619238282097e+00 -4.3675476544652447e+00 -4.8442635919683950e+00
23 5.9586750569923712e+00 -3.7142045077898977e+00 -4.2116343033854386e+00
24 2.1481494772175012e+00 3.2733259597633184e+00 3.4233362567291898e+00
25 1.3499472953187759e+00 3.4018249446242459e+00 2.7223516002167525e+00
26 2.6802323872561153e+00 4.1666821913924030e+00 3.4861691609539811e+00
27 -2.0369691930937757e+00 -4.5235410358449322e+00 2.2893092410133740e+00
28 -2.8463050790215982e+00 -4.1757254084039737e+00 1.7172628242784782e+00
29 -1.3613559351366451e+00 -3.7380527823491150e+00 2.4606149196874831e+00
run_vel: ! |2
1 7.6552978325422376e-03 1.3076489309275666e-02 1.8316886082096501e-03
2 1.8765493058335479e-03 2.5664477233208706e-03 2.8827990753228908e-03
3 -6.5726816843631325e-03 -9.4323937693399414e-03 -2.2726937611917825e-03
4 -1.6392390403908868e-03 -6.6436839661731832e-03 1.1211678333867229e-03
5 -1.0089654230823031e-02 -8.6227244697549988e-03 -6.6698386413844334e-03
6 -3.1529675630270641e-02 3.7024414774451793e-02 2.3909533269759094e-02
7 3.1546740530246747e-04 -7.1592150533678102e-03 -3.6173161827870934e-02
8 6.3844052737621259e-03 -2.2499613267275794e-03 2.9451013000479337e-02
9 -4.9876620465498490e-04 1.4788058123885288e-03 5.5386038487523302e-03
10 2.4584867193740281e-02 -2.3830647209742362e-02 -1.2873698126015895e-02
11 -3.7919318112192976e-03 -2.0243067296360231e-03 1.1952291964160064e-03
12 1.6112660567224948e-03 -5.9295562377516178e-04 -3.2384913627617816e-03
13 7.2622355945011375e-04 6.3326668999772479e-03 -4.8399745876515023e-04
14 4.5037314182365847e-03 -5.6183749017213692e-03 4.8640494736633074e-04
15 -1.7352231712901985e-03 -7.7381606317882302e-03 4.7012847598743614e-03
16 1.2717782728966297e-02 -8.6068852882424853e-03 -3.1455263169021030e-02
17 -8.8795602858615860e-03 6.9627271205520719e-03 2.5474712226099247e-02
1 7.6565961842874073e-03 1.3080850909322607e-02 1.8328859839073495e-03
2 1.8760112180452771e-03 2.5666078592533645e-03 2.8834568739837534e-03
3 -6.5747711080207339e-03 -9.4370588251179374e-03 -2.2745325502991423e-03
4 -1.6365708631326022e-03 -6.6432508563253638e-03 1.1218655930945432e-03
5 -1.0089064293266134e-02 -8.6234651250773377e-03 -6.6697198186027517e-03
6 -3.1528934756543614e-02 3.7022817627879213e-02 2.3911067453951655e-02
7 3.1550265512229187e-04 -7.1593752877010097e-03 -3.6173540781531920e-02
8 6.3829935675636983e-03 -2.2482453728018686e-03 2.9450232742979827e-02
9 -4.9925369016013505e-04 1.4791155501508453e-03 5.5387020254672173e-03
10 2.4586222989032260e-02 -2.3830859019713581e-02 -1.2874036642974162e-02
11 -3.7917501131674294e-03 -2.0254850167193911e-03 1.1948750164912784e-03
12 1.6115495437094157e-03 -5.9368868615678578e-04 -3.2386570228979113e-03
13 7.2282620116543097e-04 6.3326083256349738e-03 -4.8419465393188376e-04
14 4.5044534232601069e-03 -5.6181937891921357e-03 4.8663106449362627e-04
15 -1.7355580844387413e-03 -7.7347714440367385e-03 4.7018833249165889e-03
16 1.2717480374927991e-02 -8.6072327917308192e-03 -3.1454404079186371e-02
17 -8.8793881732904117e-03 6.9626162171521405e-03 2.5474225553719757e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

102
unittest/force-styles/tests/fix-timestep-npt_aniso.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
epsilon: 2.0e-12
date_generated: Sun Aug 9 07:12:15 202
epsilon: 2e-12
prerequisites: ! |
atom full
pair lj/cut
@ -10,60 +10,60 @@ prerequisites: ! |
fix npt
pre_commands: ! ""
post_commands: ! |
fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0
fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
input_file: in.fourmol
natoms: 29
global_scalar: 345.94272531096
global_scalar: 343.095604765377
global_vector: ! |-
36 1.4169071684612364 5.535272658072402 28.041790581267264 0.7092219494722652 1.5085625157051055 25.324283894797038 0.05999167853358788 0.05989083890902479 0.12901288516737153 0.03317285042065857 0.03262291617990187 0.06072028985784939 0.3107637718613713 0.03125271560466454 4.715238613295154e-05 0.38649179579696186 0.08297552890440986 0.0013280929809349209 23.65177431493126 1.0999730912448284 5.57248341230912 4.19813759986284 0.22612036180611508 63.721705933349575 0.0046367391195358066 0.0046367391195358066 0.0046367391195358066 24.601474985996315 23.792557398963673 82.42581259514502 0.061755184956018845 0.0062105605842783925 9.370153764438838e-06 111.3153021112916 5.130673391827199 0.0013144112674949137
36 1.4104106041871818 5.544125660512262 27.686084418162828 0.7043226445808922 1.523498251021069 24.83175835256217 0.059984390584387294 0.05988360800662691 0.1289951938025459 0.033166868532850516 0.032616875459535025 0.060704622622279256 0.31065873375184067 0.031231059239067528 4.6799092315332296e-05 0.38632917344330703 0.08291085151805419 0.0013258269540048562 23.54333018009125 1.1017323658211893 5.501797245253877 4.140336471802744 0.230619999607791 61.267194471795534 0.004636061307993073 0.004636061307993073 0.004636061307993073 24.59260327356766 23.7837469738805 82.38328256037414 0.061734311712517385 0.006206257016797189 9.299946980294684e-06 111.22164657602883 5.122678041400132 0.0013099297283524043
run_pos: ! |2
1 -3.8264014910366395e-01 2.6468430386928645e+00 -1.1358259312129881e-01
2 2.3223700974986805e-01 3.1501681511950022e+00 -8.8939962892509250e-01
3 -8.3367736600678199e-01 1.3264780186508425e+00 -6.2955499777237023e-01
4 -1.7674636455024277e+00 1.5903329184353279e+00 -1.3418357475064342e+00
5 -1.0489147214039205e+00 1.0002223845628357e+00 5.3387298642615200e-01
6 1.9736817231336090e-01 2.8192906319194577e-01 -1.3564250527573822e+00
7 2.7035968518224962e-01 -4.1458715182365324e-03 -2.7533478230368269e+00
8 1.1502272637430115e+00 -5.0399512759851284e-01 -6.6657767643727261e-01
9 1.3718413883040421e+00 -2.5832574678249642e-01 3.9010403557383633e-01
10 2.0700065311314262e+00 -1.5216247504588036e+00 -1.0290373665976791e+00
11 1.8098872952219072e+00 -2.0999637745137818e+00 -2.0635999744134095e+00
12 3.0991665102516066e+00 -5.0827198197907997e-01 -1.7640806579448851e+00
13 4.2066587149074426e+00 -9.3857810233864392e-01 -1.7840942167336094e+00
14 2.6759515465518486e+00 -4.2761832687729395e-01 -2.9425919042471707e+00
15 3.0644522116999280e+00 6.0271520390200628e-01 -1.3287670336670825e+00
16 2.7346276835974663e+00 -2.5388727410913496e+00 9.1946930468836285e-02
17 2.2708321758330143e+00 -2.2142949998379819e+00 1.4105210386413010e+00
18 2.1794740514532709e+00 3.2158859865955094e+00 -3.9194419327848404e+00
19 1.5385903128665852e+00 2.8059246559312694e+00 -4.7513352933768029e+00
20 2.8437934599371530e+00 3.9225839454966742e+00 -4.3995559711875991e+00
21 5.1185773921153395e+00 -4.3147357658479173e+00 -4.0394411715300267e+00
22 4.5476325364229648e+00 -4.4530848965129080e+00 -4.9991992787470867e+00
23 6.0010065252121372e+00 -3.7851655046004113e+00 -4.3357815394152937e+00
24 2.1050743441754260e+00 3.3582584749845896e+00 3.6707635261817320e+00
25 1.2889817862515160e+00 3.4896243035946117e+00 2.9356637378500672e+00
26 2.6490830088073487e+00 4.2715457024198269e+00 3.7366543472814548e+00
27 -2.1738468092909162e+00 -4.6125585283458737e+00 2.4815463136929843e+00
28 -3.0013226147256966e+00 -4.2569830492730576e+00 1.8816598597585177e+00
29 -1.4830908024080616e+00 -3.8095458399920190e+00 2.6611890019650328e+00
1 -3.8261786782382412e-01 2.6468375260657648e+00 -1.1358866558857095e-01
2 2.3224967663088947e-01 3.1501493306692314e+00 -8.8938943152906980e-01
3 -8.3366821530992929e-01 1.3264564928719427e+00 -6.2955763294346134e-01
4 -1.7674423343775008e+00 1.5903125087550638e+00 -1.3418236316520025e+00
5 -1.0489074332732624e+00 1.0002052144490552e+00 5.3384648773294430e-01
6 1.9734054221674935e-01 2.8196998144870555e-01 -1.3563766651121183e+00
7 2.7036903761914299e-01 -4.1567476799251324e-03 -2.7533565699026079e+00
8 1.1502376941366608e+00 -5.0399607836818472e-01 -6.6654239812129035e-01
9 1.3718420832651086e+00 -2.5832522657100565e-01 3.9009271154782077e-01
10 2.0700300827708897e+00 -1.5216420281788050e+00 -1.0290437306551272e+00
11 1.8098806512866314e+00 -2.0999528745943206e+00 -2.0635742488483979e+00
12 3.0991569266597043e+00 -5.0827058508447021e-01 -1.7640639194482484e+00
13 4.2066420146963246e+00 -9.3856424824123064e-01 -1.7840739805923906e+00
14 2.6759472966061608e+00 -4.2762484336365691e-01 -2.9425522595040681e+00
15 3.0644364333931815e+00 6.0269974361945522e-01 -1.3287470376302002e+00
16 2.7346344468565036e+00 -2.5388669048484944e+00 9.1894737650898506e-02
17 2.2708153728006124e+00 -2.2142714421119205e+00 1.4105188628785896e+00
18 2.1794689204201152e+00 3.2158613383317078e+00 -3.9193829765158155e+00
19 1.5385898525445398e+00 2.8059029720471163e+00 -4.7512616199090179e+00
20 2.8437834873955286e+00 3.9225541871873801e+00 -4.3994885211210937e+00
21 5.1185508411243816e+00 -4.3147059611177010e+00 -4.0393800923294645e+00
22 4.5476101464339607e+00 -4.4530540913972452e+00 -4.9991212202659039e+00
23 6.0009735431459301e+00 -3.7851395291272194e+00 -4.3357152175955482e+00
24 2.1050697553615834e+00 3.3582327972429447e+00 3.6706882025446852e+00
25 1.2889831450571050e+00 3.4895976759629157e+00 2.9356014190165141e+00
26 2.6490744553004415e+00 4.2715134208112495e+00 3.7365778579561546e+00
27 -2.1738202136583933e+00 -4.6125265700961151e+00 2.4814920287454054e+00
28 -3.0012899885135189e+00 -4.2569536621455875e+00 1.8816161875271611e+00
29 -1.4830692409518882e+00 -3.8095196882276410e+00 2.6611315389212198e+00
run_vel: ! |2
1 3.3117305291394013e-03 4.3156665228280978e-03 -7.7084708620121529e-04
2 -1.7789819326805535e-03 -1.3052072258705808e-03 3.3022634256815848e-03
3 -2.0640159848478194e-03 -2.9699759000598020e-03 5.5392879577383229e-06
4 7.7998047376445691e-04 -3.0812198752673626e-03 2.8509136192942362e-03
5 -4.1428543776131912e-03 -3.6385223461370014e-03 -5.8462973551689952e-03
6 -1.0626553408330779e-02 1.2040577434471776e-02 3.5646126723420176e-03
7 -1.3032515506956909e-04 -1.5340555295840941e-03 -8.6132879737892114e-03
8 2.0787989807421383e-03 -3.1543904630818741e-04 1.1755936166458321e-02
9 -1.6040577561806835e-03 1.4749480835649854e-04 -2.5321819103773708e-03
10 9.2656425810588739e-03 -8.6264499339171498e-03 -5.3520586203460617e-03
11 -1.1965362264882086e-03 4.4097721195436937e-04 3.4566912950422320e-03
12 1.7581181514447641e-04 -2.6768830740611378e-04 -1.5120877019447641e-03
13 -1.8799040776129392e-03 2.7048735162129404e-03 9.9198423662933872e-05
14 2.8955342550013889e-03 -1.7809564398167011e-03 3.8690325081093147e-03
15 1.8303928593785574e-04 -4.3666879661390769e-03 7.3514082185750763e-04
16 2.5987668644668156e-03 -1.2734932981677274e-03 -7.6261947665517190e-03
17 -2.0156838621095729e-03 1.6099202860238610e-03 5.5731574622651624e-03
1 3.3240330987135813e-03 4.3348472804384443e-03 -7.7000850356568598e-04
2 -1.7788564989713377e-03 -1.3033340996862442e-03 3.3101416084626834e-03
3 -2.0736106571327740e-03 -2.9833723016999126e-03 3.0677418793886486e-06
4 7.7912294662807273e-04 -3.0921958393268071e-03 2.8549261268555064e-03
5 -4.1587002273456653e-03 -3.6518175878378690e-03 -5.8605014494220939e-03
6 -1.0673219518891219e-02 1.2095185080065048e-02 3.5954871446313933e-03
7 -1.3016092142144198e-04 -1.5438536332060906e-03 -8.6626684342265125e-03
8 2.0883538800072188e-03 -3.1837196665129652e-04 1.1801128542985692e-02
9 -1.6065275717747234e-03 1.4851083434963298e-04 -2.5301349369061935e-03
10 9.3031302344406246e-03 -8.6622025962185441e-03 -5.3718824903226719e-03
11 -1.2019843168147525e-03 4.3918657625861092e-04 3.4618217803594302e-03
12 1.7788144047621368e-04 -2.6878343649230967e-04 -1.5175167351688945e-03
13 -1.8807030955883249e-03 2.7155375226017805e-03 9.8699039446766083e-05
14 2.9038215261273626e-03 -1.7898438773840987e-03 3.8737544018497979e-03
15 1.8059365653976903e-04 -4.3808636795798338e-03 7.4140416456126444e-04
16 2.6156852337186408e-03 -1.2844226093444698e-03 -7.6689169374931799e-03
17 -2.0276918149482290e-03 1.6195218336326309e-03 5.6072249357656126e-03
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

100
unittest/force-styles/tests/fix-timestep-npt_iso.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -10,60 +10,60 @@ prerequisites: ! |
fix npt
pre_commands: ! ""
post_commands: ! |
fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0
fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
input_file: in.fourmol
natoms: 29
global_scalar: 355.507758570138
global_scalar: 394.052580100464
global_vector: ! |-
28 1.5022879903005122 5.739213839863476 30.052329231316403 0.7629459338213488 1.5941764634907691 27.31638633551105 0.0861113106289271 0.04571015401426136 0.2833836751500179 0.025611355097367474 -4.583523910384542e-05 0.36640323213196796 0.070456027473512 0.0008483160501625614 25.076996781099584 1.1405004195309425 5.97201899990778 4.858249992435143 0.2525142159414048 74.14118783909613 0.014508903295092213 140.1335709664285 0.056314193792873904 0.00508950564455678 -9.108409424326361e-06 100.04442731714707 3.699223879016102 0.0005362776262377365
28 1.4984570204083703 5.727668251607705 30.006785365785095 0.755949606916964 1.5716837282414435 27.238363703562367 0.0887726458699618 0.04948138278794819 0.29647653888194264 0.027838608034509143 -1.2684933237431522e-05 0.39157825633023396 0.07798523077702334 0.0010654320610989716 25.013048177187418 1.1382060724972116 5.962968492435009 4.7695567904527465 0.24543888024081967 73.71826005814913 0.015019759138686235 164.21033059328448 0.058916016445900686 0.005532106840485039 -2.520758431847661e-06 114.264532425479 4.532095302918083 0.000845913261377488
run_pos: ! |2
1 -4.3233828634376081e-01 2.7212717040040957e+00 -1.3343422684195971e-01
2 1.9940049539124693e-01 3.2387326293474548e+00 -8.7710628773735344e-01
3 -8.9425396844824245e-01 1.3678525631197278e+00 -6.2780876102152838e-01
4 -1.8529608626362064e+00 1.6377095040800178e+00 -1.3104498469622943e+00
5 -1.1153561308373412e+00 1.0321415570473818e+00 4.8769935621667315e-01
6 1.6465397789310732e-01 2.9402687287193885e-01 -1.3190531946706283e+00
7 2.3858831228482202e-01 3.8418745833901369e-04 -2.6661074499475550e+00
8 1.1418053653302636e+00 -5.1293054100897351e-01 -6.6407343754931247e-01
9 1.3695079180967173e+00 -2.5967129510123677e-01 3.5082388088018313e-01
10 2.0841651555835394e+00 -1.5549449289000759e+00 -1.0101548128245534e+00
11 1.8187607958535921e+00 -2.1506257636282502e+00 -2.0022334107220709e+00
12 3.1421642870312851e+00 -5.1662904296617640e-01 -1.7143595011854922e+00
13 4.2782598852479108e+00 -9.5839105127489432e-01 -1.7339647770373077e+00
14 2.7075438123561977e+00 -4.3374692940116955e-01 -2.8446657407204867e+00
15 3.1066349847430352e+00 6.2364686983798379e-01 -1.2974797299376339e+00
16 2.7685803941448608e+00 -2.6016086933750797e+00 6.0431420636056998e-02
17 2.2913384562844747e+00 -2.2676817792482744e+00 1.3290572105435103e+00
18 2.1981057424989121e+00 3.3064471615837068e+00 -3.7794951002377060e+00
19 1.5402618238375432e+00 2.8855942847023552e+00 -4.5764536628240755e+00
20 2.8800055265121234e+00 4.0319201436521563e+00 -4.2394470749123476e+00
21 5.2149887472630230e+00 -4.4242425209921432e+00 -3.8944550522606045e+00
22 4.6289345558483674e+00 -4.5662672079548283e+00 -4.8139087680758692e+00
23 6.1207702547444143e+00 -3.8806030328586765e+00 -4.1783508071901823e+00
24 2.1217371407758474e+00 3.4526020958313364e+00 3.4919648234342588e+00
25 1.2840477222879239e+00 3.5874579535895599e+00 2.7877350526262745e+00
26 2.6801423087965031e+00 4.3901528557099638e+00 3.5550886041480450e+00
27 -2.2704202658808263e+00 -4.7299776160435103e+00 2.3526879819967945e+00
28 -3.1197941751722693e+00 -4.3649554734092337e+00 1.7779933532255559e+00
29 -1.5613842722249602e+00 -3.9056310867784596e+00 2.5247866972967543e+00
1 -4.3742958268488863e-01 2.7290056618400449e+00 -1.3224678617732799e-01
2 1.9597325096802809e-01 3.2478554682502239e+00 -8.7784983453020882e-01
3 -9.0055445066945161e-01 1.3720443735149779e+00 -6.2790521499619167e-01
4 -1.8618082723760274e+00 1.6425859645839189e+00 -1.3123637393385525e+00
5 -1.1222490295586907e+00 1.0354194073199032e+00 4.9054165070391242e-01
6 1.6122701010775931e-01 2.9524853587990840e-01 -1.3210758103362590e+00
7 2.3528889757906057e-01 9.1838373111130522e-04 -2.6715530930497318e+00
8 1.1409063387023277e+00 -5.1378072806790342e-01 -6.6432618849456482e-01
9 1.3692157124421644e+00 -2.5986234125532803e-01 3.5327265979809219e-01
10 2.0857438747825938e+00 -1.5585215733968054e+00 -1.0112652339689152e+00
11 1.8196840501105118e+00 -2.1558284101161114e+00 -2.0059834257353772e+00
12 3.1466020472087184e+00 -5.1749319691640405e-01 -1.7173626575793977e+00
13 4.2857041987652043e+00 -9.6042463424053448e-01 -1.7370207501057697e+00
14 2.7108342037702080e+00 -4.3438782450127089e-01 -2.8506568547646909e+00
15 3.1109829403724394e+00 6.2580170772786126e-01 -1.2993853138717890e+00
16 2.7719845783501800e+00 -2.6079945840011654e+00 6.2246330315527842e-02
17 2.2935401732736445e+00 -2.2732303673933210e+00 1.3340886989414198e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 2.7385530199837082e-03 3.2122564691417464e-03 -6.6953222610899169e-04
2 -1.6392166110682366e-03 -1.5850852556671482e-03 2.5307828277358947e-03
3 -1.4664014340718869e-03 -1.8036004072877006e-03 -9.5200795480101898e-05
4 1.2456985194071607e-03 -3.2275042877520669e-03 2.3119707849345640e-03
5 -3.7909639098190509e-03 -3.4267671983739595e-03 -4.2375166411275384e-03
6 -9.7243691704123839e-03 1.1741902363596639e-02 8.1898701511743128e-03
7 -2.4736306137370748e-06 -2.0845238575534675e-03 -1.1703597216105543e-02
8 2.3798662098946529e-03 -1.1733114790202521e-03 1.0054265362413420e-02
9 -1.0328898147840117e-03 6.5211271483393959e-04 -7.9612450472633882e-05
10 7.7446487030268006e-03 -6.5042610638642003e-03 -4.6781647687532801e-03
11 -1.2365182352272099e-03 4.0778520911362336e-04 2.3873431558623357e-03
12 2.7177103686347920e-04 -2.5030954480805966e-04 -9.8456292574768556e-04
13 -2.8483449255155857e-03 2.8968279365949902e-03 -1.0520657906192171e-04
14 2.7088269589421923e-03 -1.8014670549722017e-03 2.2720799558333836e-03
15 2.6924557975637674e-04 -4.9111774697057032e-03 8.2554496978797713e-04
16 3.3018162108464969e-03 -1.7163562981311075e-03 -1.0171961490815873e-02
17 -2.6360420053724103e-03 1.9783485766649267e-03 7.6901237722071976e-03
1 2.7344298948821458e-03 3.1581468104380935e-03 -7.1843120411167717e-04
2 -1.7078379474947108e-03 -1.6409070859861360e-03 2.6128987225916729e-03
3 -1.4420164647255642e-03 -1.7442912543734887e-03 -7.0745062575908337e-05
4 1.3055902518738962e-03 -3.2440606689853393e-03 2.3536117576802057e-03
5 -3.7768785005134814e-03 -3.4050691962219590e-03 -4.3060378047272488e-03
6 -9.6303105059201439e-03 1.1636424089177611e-02 8.0882426998230839e-03
7 -9.1197836178494661e-06 -2.0548971114176177e-03 -1.1561711720116066e-02
8 2.3717342384511060e-03 -1.1724667732074462e-03 9.9981918637160709e-03
9 -1.0596786897297246e-03 6.2180807146028599e-04 -1.9949136612792850e-04
10 7.6866979670994649e-03 -6.4210563260423160e-03 -4.6594157108994479e-03
11 -1.2201636757560200e-03 4.4492192830042360e-04 2.4485003896230857e-03
12 2.6440970729963017e-04 -2.5426715254078699e-04 -9.8591736348869791e-04
13 -2.9186187764568771e-03 2.9250796003296472e-03 -1.0409641755324341e-04
14 2.7357332424176799e-03 -1.8075638409764203e-03 2.3417976176845772e-03
15 2.7042452512660167e-04 -4.9830656916804491e-03 8.0004168431170792e-04
16 3.2285718415043510e-03 -1.6540417724780236e-03 -1.0034443516953472e-02
17 -2.5912230280785136e-03 1.9472241032175749e-03 7.5710821795849197e-03
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

4
unittest/force-styles/tests/fix-timestep-npt_tri.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 5e-12
prerequisites: ! |
atom full
@ -11,7 +11,7 @@ prerequisites: ! |
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0
fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
input_file: in.fourmol
natoms: 29
global_scalar: 354.174797856098

2
unittest/force-styles/tests/fix-timestep-nve.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 1e-14
prerequisites: ! |
atom full

76
unittest/force-styles/tests/fix-timestep-nvt.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -10,30 +10,30 @@ prerequisites: ! |
fix nvt
pre_commands: ! ""
post_commands: ! |
fix test solute nvt temp 50.0 ${t_target} 1.0
fix test solute nvt temp 50.0 ${t_target} 1.0 mtk no tchain 1
input_file: in.fourmol
natoms: 29
global_scalar: 179.044574049801
global_scalar: 161.082193606418
global_vector: ! |-
12 2.6078478664321323 6.6637863198036085 40.18997747326029 1.5710404554535708 2.608163698906253 36.50529847474164 24.87519721322226 1.3242320822082072 7.986579250771192 11.771424504546436 0.6759004554293375 132.41124054362388
4 6.3653490700601365 4.587389017747112 60.7164687353389 100.36572487107922
run_pos: ! |2
1 -2.7533706550557452e-01 2.4816765056530432e+00 -1.6955488715674966e-01
2 3.0587429802439370e-01 2.9562473812129353e+00 -8.5576169644815669e-01
3 -6.9899802604006089e-01 1.2374267349968160e+00 -6.2503109223349906e-01
4 -1.5794050556091421e+00 1.4877793443357135e+00 -1.2512474023529847e+00
5 -9.0086884050680227e-01 9.3129920701506963e-01 4.0097284244641557e-01
6 2.7169065953530697e-01 2.5463791319325813e-01 -1.2578815327727202e+00
7 3.4083174052567905e-01 -1.5818874114381182e-02 -2.4958992368026638e+00
8 1.1691914710024363e+00 -4.8616676509739082e-01 -6.5769784931181707e-01
9 1.3788276689117878e+00 -2.5327930422644596e-01 2.7574959850777531e-01
10 2.0343577205529053e+00 -1.4439793624338155e+00 -9.7500686448077312e-01
11 1.7904882524537262e+00 -1.9895535057086842e+00 -1.8864900440618644e+00
12 3.0046058738997079e+00 -4.8966451307440667e-01 -1.6209544128676834e+00
13 4.0480593934940616e+00 -8.9680991126610443e-01 -1.6392020283809987e+00
14 2.6049301292089839e+00 -4.1276747357827598e-01 -2.6593318550912826e+00
15 2.9726453384138738e+00 5.5891304096235317e-01 -1.2391210206060070e+00
16 2.6630669022449776e+00 -2.4039335554136221e+00 5.0416130313600069e-03
17 2.2232648974009139e+00 -2.0961265948667585e+00 1.1724421348698968e+00
1 -2.7696909697757566e-01 2.4783666916735787e+00 -1.7050542371974803e-01
2 3.0475247358534557e-01 2.9550852133930978e+00 -8.5567914575251569e-01
3 -6.9739816438327773e-01 1.2400856795511155e+00 -6.2409863799710530e-01
4 -1.5786703850642763e+00 1.4890498729340644e+00 -1.2508581595004804e+00
5 -8.9877759710952576e-01 9.3309797898528990e-01 4.0148904545172498e-01
6 2.7994521821983220e-01 2.4474061566700642e-01 -1.2668688023898995e+00
7 3.4059860024034672e-01 -1.3530530648175014e-02 -2.4844099316976083e+00
8 1.1674170384630289e+00 -4.8540349079508893e-01 -6.6471919231675081e-01
9 1.3785602765851699e+00 -2.5381883183281273e-01 2.7313723672550161e-01
10 2.0284846213605978e+00 -1.4380861607528830e+00 -9.7211494825708300e-01
11 1.7913946552248519e+00 -1.9888180233714230e+00 -1.8859590750369315e+00
12 3.0041472088806827e+00 -4.8958548297015908e-01 -1.6203323200317881e+00
13 4.0473595725538498e+00 -8.9804811680951135e-01 -1.6390213905369104e+00
14 2.6042857752267574e+00 -4.1148107203534806e-01 -2.6584020615701607e+00
15 2.9731795843276339e+00 5.6016006278471708e-01 -1.2404481641085223e+00
16 2.6589894088512205e+00 -2.4010363080271988e+00 1.5175729949308553e-02
17 2.2261096224365753e+00 -2.0982906145850206e+00 1.1642076197266931e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
@ -47,23 +47,23 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 2.2445245892340204e-03 4.7487128057862333e-03 1.4619837116168558e-03
2 1.0084343669975041e-03 5.0910517593348169e-04 -1.2130640873815998e-03
3 -2.1332993620688614e-03 -4.1976038598038013e-03 -1.1500640424157180e-03
4 -9.0914140305486067e-04 -1.6657262973604407e-03 5.7706442665965028e-04
5 -2.9876609372791168e-03 -3.0898426011784779e-03 -8.4983278561836671e-04
6 -1.1642521019219840e-02 1.3413525639904585e-02 1.0012151348346461e-02
7 3.1005543214680976e-04 -2.7346169654281932e-03 -1.4413122485370886e-02
8 2.2245228374731451e-03 -7.9091096104313562e-04 1.0135858951800634e-02
9 1.7189590480927016e-04 1.6845245782079782e-03 4.1534191670077811e-03
10 8.5121745566863766e-03 -8.7346855078607316e-03 -4.3800984803573969e-03
11 -1.3335051232305493e-03 -7.7237515380443127e-04 -5.4565216746953329e-05
12 4.2899626839791724e-04 4.6841613980800779e-05 -6.1525975022844355e-04
13 -8.3680907320041363e-05 9.4072078037905861e-04 -6.2407932088723764e-05
14 1.0666205750833010e-03 -8.2058579946006746e-04 -3.0797564752046763e-04
15 4.1266996231999491e-04 -1.0317748843708570e-03 1.1581398427390108e-03
16 5.3543911842249816e-03 -3.6749380283757137e-03 -1.3337362875836556e-02
17 -3.8194156813072598e-03 2.7053464452988559e-03 1.0470720353395307e-02
1 7.8424070606032009e-04 1.6957423585177817e-03 5.3293987045553042e-04
2 2.8408938974665233e-04 6.3401186822596671e-05 -5.0702412121826309e-04
3 -7.1943682951293387e-04 -1.5812016081414803e-03 -4.2848459956300902e-04
4 -2.9398452847843030e-04 -5.5105638181201155e-04 3.0356108858991924e-04
5 -1.0153174695903785e-03 -1.0991397270447010e-03 -2.9745984673366986e-04
6 -4.2616664324255076e-03 4.9166230021219599e-03 3.9281549764140266e-03
7 1.2690465637066298e-04 -1.0201658940305772e-03 -5.4345368878308906e-03
8 8.3338080594941018e-04 -2.8041016920393470e-04 3.6768915167210169e-03
9 1.2557498735649483e-05 6.4724399795980240e-04 1.3767564856324000e-03
10 3.0640515606253464e-03 -3.1769374504099761e-03 -1.5482422096535847e-03
11 -4.5803506169263681e-04 -2.2647716135831678e-04 6.0288357252089534e-05
12 1.2114752302890638e-04 3.5392382149094706e-05 -1.8260516713062942e-04
13 -1.2777289076283452e-04 2.4386857088712753e-04 -2.2245290738142125e-06
14 3.7600485089664203e-04 -1.9387476208267205e-04 -1.5847965685025904e-05
15 2.5123165119885843e-04 -2.8708143347183168e-04 3.3015492480754400e-04
16 2.0107337298668473e-03 -1.3643226191731759e-03 -5.0826514203549545e-03
17 -1.4578784011733559e-03 1.0116087441418126e-03 3.9228519733530611e-03
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

2
unittest/force-styles/tests/fix-timestep-rigid-group.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 2.5e-13
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-rigid-molecule.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:15 202
epsilon: 2.5e-13
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-rigid-single.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-setforce-const.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:16 202
epsilon: 1e-14
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Sun Aug 9 01:35:09 202
date_generated: Sun Aug 9 07:12:16 202
epsilon: 1e-14
prerequisites: ! |
atom full