ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add unit tests for fix addtorque

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-08-22 14:27:38 -04:00
parent bb852f2393
commit 8b2e3ad3ee
2 changed files with 160 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

78
unittest/force-styles/tests/fix-timestep-addtorque_const.yaml Normal file
View File

@ -0,0 +1,78 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:22:56 2021
epsilon: 9e-12
skip_tests:
prerequisites: ! |
atom full
fix addtorque
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute addtorque 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 0.03956049051638778
global_vector: ! |-
3 0.02948441541406055 0.004458628473514636 -0.07131104480401973
run_pos: ! |2
1 -2.7045608765305873e-01 2.4912155300266194e+00 -1.6695862419419480e-01
2 3.1003988022271212e-01 2.9612351370415912e+00 -8.5466347382340779e-01
3 -7.0398571864393789e-01 1.2305506322261655e+00 -6.2777563892737831e-01
4 -1.5818160127396368e+00 1.4837403877878705e+00 -1.2538716386887083e+00
5 -9.0719802180160036e-01 9.2652052717190103e-01 3.9954158434283293e-01
6 2.4831726544553320e-01 2.8313014095084255e-01 -1.2314235089491432e+00
7 3.4143564541634441e-01 -2.2646427335239288e-02 -2.5292292817077064e+00
8 1.1743552315770585e+00 -4.8863228761713701e-01 -6.3783438385572133e-01
9 1.3800521862844288e+00 -2.5274734046648356e-01 2.8353984607063565e-01
10 2.0510767216424219e+00 -1.4604061647703297e+00 -9.8323736879838897e-01
11 1.7878036788887381e+00 -1.9921859718974058e+00 -1.8890602543966724e+00
12 3.0063008891314627e+00 -4.9013314727151508e-01 -1.6231892870803049e+00
13 4.0515405206097315e+00 -8.9201960028948268e-01 -1.6399997820565750e+00
14 2.6066967494963826e+00 -4.1789208605424438e-01 -2.6633998865546138e+00
15 2.9695286693280316e+00 5.5422635676528331e-01 -1.2342015684967804e+00
16 2.6747030713384099e+00 -2.4124116923895542e+00 -2.3435670152599387e-02
17 2.2153575843602251e+00 -2.0897985417815770e+00 1.1963150233982536e+00
18 2.1369701704116109e+00 3.0158507413630913e+00 -3.5179348337215344e+00
19 1.5355837136087369e+00 2.6255292355375666e+00 -4.2353987779879052e+00
20 2.7727573005678794e+00 3.6923910449610173e+00 -3.9330842459133506e+00
21 4.9040128073204503e+00 -4.0752348172958159e+00 -3.6210314709891849e+00
22 4.3582355554440859e+00 -4.2126119427287056e+00 -4.4612844196314079e+00
23 5.7439382849307608e+00 -3.5821957939275038e+00 -3.8766361295935821e+00
24 2.0689243582422865e+00 3.1513346907270998e+00 3.1550389754829222e+00
25 1.3045351331492425e+00 3.2665125705842950e+00 2.5111855257434161e+00
26 2.5809237402711305e+00 4.0117602605482841e+00 3.2212060529089928e+00
27 -1.9611343130357195e+00 -4.3563411931359699e+00 2.1098293115523705e+00
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359861e+00 -3.5962518039482929e+00 2.2746342468737843e+00
run_vel: ! |2
1 8.1700851351787680e-03 1.6515949908476435e-02 4.7901234026000820e-03
2 5.4497368734153350e-03 5.1788473112242134e-03 -1.4371398142926089e-03
3 -8.2300340000758081e-03 -1.2926916688743221e-02 -4.0987886606318937e-03
4 -3.7699831386057837e-03 -6.5726828161593578e-03 -1.1190176423498614e-03
5 -1.1022344766928559e-02 -9.8911887500188686e-03 -2.8415919891788752e-03
6 -3.9676608280663724e-02 4.6816984996815900e-02 3.7148317783925591e-02
7 9.1071086597237054e-04 -1.0128400725142215e-02 -5.1568394733748101e-02
8 7.9064759226637506e-03 -3.3507269525917005e-03 3.4557045104308584e-02
9 1.5641808529388477e-03 3.7364256461355199e-03 1.5047399262833255e-02
10 2.9201650498711828e-02 -2.9249371181362224e-02 -1.5017994712903047e-02
11 -4.7831130712487260e-03 -3.7477860269310944e-03 -2.3464216614065801e-03
12 2.2698304112799771e-03 -3.4738441424437080e-04 -3.0635558749914937e-03
13 2.7533982742218282e-03 5.8176203696077644e-03 -7.9390708609842597e-04
14 3.5250323942210967e-03 -5.7935475830105648e-03 -3.9473720437509336e-03
15 -1.8548438082234538e-03 -5.8552466365824583e-03 6.2944792336588409e-03
16 1.8681607173873734e-02 -1.3262252352501631e-02 -4.5638578270038387e-02
17 -1.2896467059015511e-02 9.7527432145300234e-03 3.7296482932975175e-02
18 -8.0065794839826582e-04 -8.6270473206014454e-04 -1.4483040698187947e-03
19 1.2452390836164592e-03 -2.5061097118798349e-03 7.2998631009701491e-03
20 3.5930060229627742e-03 3.6938860309263127e-03 3.2322732687855120e-03
21 -1.4689220370382708e-03 -2.7352129765913181e-04 7.0581624212404624e-04
22 -7.0694199254613017e-03 -4.2577148924905920e-03 2.8079117613999638e-04
23 6.0446963117407456e-03 -1.4000131614812878e-03 2.5819754846997636e-03
24 3.1926367907031124e-04 -9.9445664749458563e-04 1.4999996967894329e-04
25 1.3789754520737371e-04 -4.4335894884316232e-03 -8.1808136711778898e-04
26 2.0485904035277458e-03 2.7813358633862833e-03 4.3245727149281441e-03
27 4.5604120294022731e-04 -1.0305523026852440e-03 2.1188058381360966e-04
28 -6.2544520861857683e-03 1.4127711176150314e-03 -1.8429821884794460e-03
29 6.4110631534307870e-04 3.1273432719597966e-03 3.7253671105664863e-03
...

82
unittest/force-styles/tests/fix-timestep-addtorque_variable.yaml Normal file
View File

@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:26:01 2021
epsilon: 2e-11
skip_tests:
prerequisites: ! |
atom full
fix addtorque
pre_commands: ! ""
post_commands: ! |
variable xforce delete
variable xforce equal -1.0
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute addtorque v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: 0.040192344862746324
global_vector: ! |-
3 0.029484377941315643 0.004458348825806979 -0.07131114647916093
run_pos: ! |2
1 -2.7045461263773218e-01 2.4912173168201677e+00 -1.6696274532928165e-01
2 3.1004052413574945e-01 2.9612352165094689e+00 -8.5466948427723322e-01
3 -7.0398514700197223e-01 1.2305514740305539e+00 -6.2777633916539544e-01
4 -1.5818162423457216e+00 1.4837399920103735e+00 -1.2538717040018597e+00
5 -9.0719611552425128e-01 9.2652376949202220e-01 3.9954186488341453e-01
6 2.4831672574192637e-01 2.8312927890145700e-01 -1.2314232633009583e+00
7 3.4143338526825445e-01 -2.2650090205246415e-02 -2.5292285243563257e+00
8 1.1743553550496466e+00 -4.8863196308796780e-01 -6.3783367577430294e-01
9 1.3800536475730052e+00 -2.5274490999005617e-01 2.8353973086130246e-01
10 2.0510762064717736e+00 -1.4604067440349566e+00 -9.8323565231712740e-01
11 1.7878017869191143e+00 -1.9921885935061132e+00 -1.8890569482017487e+00
12 3.0062997019627007e+00 -4.9013543652197411e-01 -1.6231910851065618e+00
13 4.0515392147263194e+00 -8.9202217000960282e-01 -1.6400020695571493e+00
14 2.6066941588279180e+00 -4.1789666725311453e-01 -2.6634013164859112e+00
15 2.9695282413677129e+00 5.5422494597097605e-01 -1.2342057356609046e+00
16 2.6747036907750799e+00 -2.4124101443742396e+00 -2.3432606562274621e-02
17 2.2153598439490909e+00 -2.0897942611237506e+00 1.1963179841694045e+00
18 2.1369701704109039e+00 3.0158507413624829e+00 -3.5179348337211214e+00
19 1.5355837136087067e+00 2.6255292355375737e+00 -4.2353987779878635e+00
20 2.7727573005678567e+00 3.6923910449610093e+00 -3.9330842459133306e+00
21 4.9040128073204992e+00 -4.0752348172957955e+00 -3.6210314709892710e+00
22 4.3582355554440868e+00 -4.2126119427287021e+00 -4.4612844196314096e+00
23 5.7439382849307608e+00 -3.5821957939275006e+00 -3.8766361295935838e+00
24 2.0689243582424557e+00 3.1513346907270807e+00 3.1550389754829760e+00
25 1.3045351331494643e+00 3.2665125705844265e+00 2.5111855257436448e+00
26 2.5809237402711411e+00 4.0117602605482912e+00 3.2212060529089981e+00
27 -1.9611343130358405e+00 -4.3563411931360090e+00 2.1098293115524167e+00
28 -2.7473562684513420e+00 -4.0200819932379330e+00 1.5830052163433950e+00
29 -1.3126000191359821e+00 -3.5962518039482925e+00 2.2746342468737826e+00
run_vel: ! |2
1 8.1715038471805498e-03 1.6517702761528009e-02 4.7859997746321067e-03
2 5.4503179713409474e-03 5.1789072777174887e-03 -1.4431316168817382e-03
3 -8.2294952065699659e-03 -1.2926116506680038e-02 -4.0994800698084749e-03
4 -3.7702426960160408e-03 -6.5731295285995084e-03 -1.1190865089059298e-03
5 -1.1020475329056929e-02 -9.8880027104014442e-03 -2.8413084775740691e-03
6 -3.9677137318111941e-02 4.6816134139098450e-02 3.7148540792980043e-02
7 9.0844368987863977e-04 -1.0132095604865266e-02 -5.1567636305637793e-02
8 7.9066183357430729e-03 -3.3503801392424809e-03 3.4557749983800908e-02
9 1.5656401036142562e-03 3.7388603039389670e-03 1.5047280366985395e-02
10 2.9201153816488620e-02 -2.9249946103697275e-02 -1.5016274817450501e-02
11 -4.7849597510623036e-03 -3.7503854403682655e-03 -2.3431228504617210e-03
12 2.2686557921418379e-03 -3.4963168920308706e-04 -3.0653391271188305e-03
13 2.7521148018537969e-03 5.8151152207486893e-03 -7.9617831244930821e-04
14 3.5224627166930943e-03 -5.7980843766694372e-03 -3.9487861880922372e-03
15 -1.8552798945069447e-03 -5.8566124351604847e-03 6.2903445086971016e-03
16 1.8682244050164797e-02 -1.3260714393376980e-02 -4.5635521819500181e-02
17 -1.2894174676721371e-02 9.7570482748997739e-03 3.7299431774810592e-02
18 -8.0065794985635782e-04 -8.6270473333768262e-04 -1.4483040689709219e-03
19 1.2452390835506406e-03 -2.5061097118679156e-03 7.2998631010534921e-03
20 3.5930060229084934e-03 3.6938860309016657e-03 3.2322732688339346e-03
21 -1.4689220369302289e-03 -2.7352129762041533e-04 7.0581624194444154e-04
22 -7.0694199254599495e-03 -4.2577148924868363e-03 2.8079117613292169e-04
23 6.0446963117425125e-03 -1.4000131614743960e-03 2.5819754846962157e-03
24 3.1926367941798267e-04 -9.9445664753694237e-04 1.4999996979033864e-04
25 1.3789754566438797e-04 -4.4335894881603827e-03 -8.1808136664127291e-04
26 2.0485904035507274e-03 2.7813358634013181e-03 4.3245727149403366e-03
27 4.5604120268971426e-04 -1.0305523027678266e-03 2.1188058390995772e-04
28 -6.2544520861874025e-03 1.4127711176147907e-03 -1.8429821884809686e-03
29 6.4110631535004535e-04 3.1273432719582093e-03 3.7253671105630646e-03
...