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

add tests with AD instead of IK

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-08-03 23:43:59 -04:00
parent 83519290e7
commit b217375744
3 changed files with 281 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

89
unittest/force-styles/tests/kspace-pppm_ad.yaml Normal file
View File

@ -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
1 -5.2190552483240504e-01 8.2215660125449910e-02 2.1562510687635308e-01
2 2.1688492922158006e-01 -2.7925754494210148e-01 -1.3475851711075856e-01
3 -3.4433780539372766e-02 -9.3080401397713161e-03 1.9946515121537497e-02
4 1.6298363144871159e-01 2.8852574995354187e-02 -7.7991973020595448e-02
5 1.6020080634095873e-01 7.5444652671782991e-02 -3.7755259818804385e-02
6 5.6477072987817123e-01 4.1662939458948800e-01 -6.7626554141135908e-01
7 -3.4225036495285266e-01 -3.9975321844717421e-01 3.9309446284614519e-01
8 -1.4147017312863627e-01 -6.1703403264688339e-01 3.3918069668674772e-01
9 1.8232198380374839e-01 3.2014912718177990e-01 5.0759587052937802e-02
10 -5.1657897166574047e-02 1.1069981259090211e-01 -1.4453578529580773e-02
11 -8.4673206429331058e-02 1.5094729097074927e-01 -3.9280952977654118e-02
12 4.5740376190440463e-01 -4.2661352934770252e-01 3.4598069576133893e-02
13 -1.5597055294038675e-01 1.1610500483923950e-01 2.6864655811928758e-02
14 -1.7227861422280979e-01 1.3657106446192188e-01 1.0362233925080433e-02
15 -1.3780327920314928e-01 8.5582114730635261e-02 -1.4351270198922383e-02
16 -3.4323156212151129e-01 4.3357019531694702e-01 5.3239325221806300e-01
17 1.3402214386771832e-01 -4.1305079865155553e-01 -7.8800470348767349e-01
18 7.3014951850334719e-01 1.5462800166860855e+00 -1.3880551411655564e+00
19 -2.5908782420113941e-01 -7.7455581497150594e-01 7.7125030861538357e-01
20 -3.9391369036316565e-01 -7.0342769415374096e-01 7.3132018323692538e-01
21 5.1910913958843041e-01 5.4313103019469455e-01 -1.1628229618860246e+00
22 -2.9473410777301406e-01 -1.2311564595211141e-01 5.8336226019074866e-01
23 -2.8782785670419653e-01 -2.9274193967355583e-01 5.5604399887687406e-01
24 6.2322817487943091e-02 1.7445317328698158e+00 -2.7815756488577065e-01
25 1.2981924994005456e-01 -7.0432397581382311e-01 2.2595768386921172e-01
26 -2.2236541834270865e-01 -9.7444382994819789e-01 7.4657003819541226e-02
27 -8.5888765373480247e-01 1.6510887259944620e+00 -9.3669589163422240e-01
28 5.7120372216050941e-01 -9.1801674838950753e-01 5.4086807462233377e-01
29 4.1158865003556910e-01 -8.0556698320749920e-01 4.4319718513097422e-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 -5.0851035689707347e-01 8.3696555043868248e-02 2.3876103578012289e-01
2 2.0269500296160084e-01 -2.8566084530493419e-01 -1.4768980230715259e-01
3 -3.4149549824842813e-02 -9.1096255360812017e-03 2.1027124878922020e-02
4 1.6407322665447230e-01 2.7543237880400185e-02 -8.1650381125245516e-02
5 1.5795307453619775e-01 7.5146642808884764e-02 -4.3102318836215306e-02
6 5.5858655824964387e-01 4.1062166071688444e-01 -7.0833320830121149e-01
7 -3.4252896722559306e-01 -4.0301916145464445e-01 4.1400582326311725e-01
8 -1.2891789242336010e-01 -6.1369656246734849e-01 3.7324458574304409e-01
9 1.7198056029026496e-01 3.1561822993733335e-01 2.9064184554255378e-02
10 -5.3384756870646026e-02 1.1163429145031226e-01 -1.9088184643301136e-02
11 -8.6639665929675702e-02 1.5448768096869939e-01 -4.3306360587871774e-02
12 4.6274725673167144e-01 -4.2644123215982821e-01 5.4479106601223251e-02
13 -1.5766900006413620e-01 1.1680271709764924e-01 2.0763662244827025e-02
14 -1.7360426441134205e-01 1.3767109040914424e-01 5.6888469695047074e-03
15 -1.3805221342682228e-01 8.4201012576434475e-02 -2.2177896561252766e-02
16 -3.5518996943169867e-01 4.4006867240492986e-01 5.1082655547890199e-01
17 1.4400857876322506e-01 -4.0699830909162821e-01 -7.6530886527820341e-01
18 7.7393165302423195e-01 1.6017507072615027e+00 -1.3409853624530406e+00
19 -2.7071818390746438e-01 -7.9223345352994712e-01 7.5621073676474493e-01
20 -4.2049840596814830e-01 -7.3420774282105383e-01 7.0848870900832073e-01
21 5.2122509312530685e-01 4.5597505930162413e-01 -1.1107261761660470e+00
22 -2.9128515790641207e-01 -8.0613672237653297e-02 5.6064446348032770e-01
23 -2.8861393156712373e-01 -2.5701868264885419e-01 5.3100694843604468e-01
24 7.6698855685783468e-02 1.6940933642215197e+00 -2.6162067912782094e-01
25 1.1767506627649887e-01 -6.8175455522281470e-01 2.1303383143101082e-01
26 -2.2407094233551839e-01 -9.4780669819062580e-01 6.5351553291355655e-02
27 -8.6753518072936853e-01 1.6458040748756146e+00 -8.8831962627355365e-01
28 5.7555739921439630e-01 -9.1151110474305508e-01 5.1452525143161265e-01
29 4.1455128111018325e-01 -8.0436495399115582e-01 4.1605616735204209e-01
...

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
1 -2.6243178547330953e-01 6.3481415744192735e-02 2.5755647326324360e-01
2 7.2210306482009740e-02 -2.6365981923162723e-01 -7.6027292130687638e-02
3 -2.0410037459139996e-02 -7.8518193670713866e-03 1.6906150414195745e-02
4 1.3915939229173485e-01 2.2627880620035581e-03 -4.0378935516435163e-02
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
9 -2.8721021186708934e-01 3.8853963166022182e-01 -8.8596376680957767e-02
10 -1.4114521953136006e-01 1.7100290143827235e-01 -2.1016604342927257e-02
11 -1.9796849846116105e-01 2.3800148938029006e-01 -6.9177818209839537e-02
12 5.9813035207327492e-01 -6.6558955035566358e-01 1.8078261589424297e-01
13 -1.4431391318097339e-01 2.1118780974471676e-01 -3.8048223733437046e-02
14 -2.1061674466119099e-01 1.9831789008632270e-01 -4.3961390702224316e-02
15 -1.8504976371730819e-01 1.4558081062791889e-01 -6.3685012045141168e-02
16 -8.7051562745567046e-01 8.0821464233176477e-01 7.4012194259013098e-01
17 6.8535736961229954e-01 -5.4356979603996858e-01 -9.1540971121486203e-01
18 9.0628015391123562e-01 1.6156882887934720e+00 -1.6719002721702105e+00
19 -3.2803933630115273e-01 -8.1632886577080033e-01 9.6629656175889733e-01
20 -4.4051767499796984e-01 -7.7815834293134811e-01 8.4540747288240947e-01
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 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 -2.5238704269472467e-01 7.8109211236903411e-02 2.7457188012725731e-01
2 6.0166369258509753e-02 -2.7716302738274262e-01 -9.2325064750280558e-02
3 -2.0385750922143300e-02 -7.4115877582968974e-03 1.7722890079036057e-02
4 1.4010060016714171e-01 6.0554873231484431e-04 -4.4104260665722553e-02
5 7.7634465932595223e-02 5.6659926777584954e-02 -6.2492580122084383e-02
6 1.7944902202958236e-02 5.4047287556800272e-01 -6.2633356849966371e-01
7 7.0852335155610874e-02 -5.3347310633932465e-01 3.1198393100321459e-01
8 5.1912517816057102e-01 -8.3998158661101896e-01 4.1406757404703964e-01
9 -2.8949000164711225e-01 3.8553253341622445e-01 -9.6305549372637009e-02
10 -1.4125869237555647e-01 1.7153881404366969e-01 -2.4242770071896243e-02
11 -1.9815473720125482e-01 2.3999400069516061e-01 -7.2815946513521052e-02
12 6.0163746584149269e-01 -6.6340909699241479e-01 1.9267169670190931e-01
13 -1.4511305617362821e-01 2.1000483109499868e-01 -4.0927860608506568e-02
14 -2.1225498826978989e-01 1.9909434532945869e-01 -4.7459613845167378e-02
15 -1.8579004711594502e-01 1.4355184618295208e-01 -6.8567243355705687e-02
16 -8.6801454850825788e-01 8.1287960974078244e-01 7.2658360126751365e-01
17 6.8293240110629350e-01 -5.4626838358807861e-01 -9.0618127747183086e-01
18 9.4712184031094371e-01 1.6607763074495554e+00 -1.6014316953147449e+00
19 -3.4093603676695722e-01 -8.2820215278068332e-01 9.3655513006566982e-01
20 -4.6542073867597039e-01 -8.0237046056720795e-01 8.0842931457880551e-01
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

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
2 2.1601827260236847e-01 -2.8016528049927236e-01 -1.3591952614670588e-01
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
10 -5.1723639442303203e-02 1.1066301783222390e-01 -1.4630807761208302e-02
11 -8.4678058369544423e-02 1.5112790273586052e-01 -3.8738044897580211e-02
12 4.5699904505903677e-01 -4.2669026930667636e-01 3.4269645808188268e-02
13 -1.5598835969251931e-01 1.1631509525063176e-01 2.7153412789879639e-02
14 -1.7221337203050516e-01 1.3669712677783563e-01 1.0369878812339910e-02
15 -1.3782779344391230e-01 8.5593474649625828e-02 -1.4720273031405258e-02
16 -3.4369316088907587e-01 4.3346685868907336e-01 5.3236256256457959e-01
17 1.3538278753205454e-01 -4.1462545726541405e-01 -7.8796138998558574e-01
18 7.3415233880806918e-01 1.5438361926483080e+00 -1.3966000629331021e+00
19 -2.6063767988527092e-01 -7.7482774729450687e-01 7.7091062731972437e-01
20 -3.9385562601055984e-01 -7.0172487075387224e-01 7.3370273486582926e-01
21 5.1733050331473385e-01 5.4559610538894554e-01 -1.1689506336009874e+00
22 -2.9387190573339306e-01 -1.2189007494364081e-01 5.8134095059864566e-01
23 -2.8706798326024441e-01 -2.9348783341522749e-01 5.5777413375150087e-01
24 6.6457368022480215e-02 1.7439494242325981e+00 -2.7726651502712907e-01
25 1.2870877789543181e-01 -7.0262682838938462e-01 2.2742569486907904e-01
26 -2.2250574243712537e-01 -9.7585470988712553e-01 7.4660935648110785e-02
27 -8.5844122383306787e-01 1.6509125140839234e+00 -9.3102293070927045e-01
28 5.7189426742634641e-01 -9.1541730629929896e-01 5.3936973405364341e-01
29 4.1117277680741127e-01 -8.0575703425866285e-01 4.4334214960702872e-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 -5.0724598451125813e-01 8.4605906369026526e-02 2.4023539149455228e-01
2 2.0183966461590086e-01 -2.8652609887043412e-01 -1.4881116802703487e-01
3 -3.4147445391883309e-02 -9.0985418694004179e-03 2.1042515097089792e-02
4 1.6416134037391608e-01 2.7477073712338231e-02 -8.1855695266502687e-02
5 1.5784365489264773e-01 7.5090836947964298e-02 -4.3440014022451554e-02
6 5.5681646945073815e-01 4.0940181912948942e-01 -7.1003391670312455e-01
7 -3.4329815357999571e-01 -4.0290748897004808e-01 4.1415876123613821e-01
8 -1.2888712765002303e-01 -6.1329574858632774e-01 3.7309574020498021e-01
9 1.7178353039292121e-01 3.1601173898527257e-01 2.7141518403095730e-02
10 -5.3449155548040729e-02 1.1159998980917359e-01 -1.9268569826734024e-02
11 -8.6642220167132120e-02 1.5467188146362182e-01 -4.2774265441850812e-02
12 4.6235239432856173e-01 -4.2652828743106036e-01 5.4131651032430401e-02
13 -1.5768561343589776e-01 1.1701385898496135e-01 2.1050787714544144e-02
14 -1.7354096508181352e-01 1.3780484347028346e-01 5.7024298471180790e-03
15 -1.3806854613337141e-01 8.4207238294398579e-02 -2.2556652594670781e-02
16 -3.5565033729310813e-01 4.3996598309257018e-01 5.1071457472743487e-01
17 1.4535098395259033e-01 -4.0858029554870284e-01 -7.6531543239893896e-01
18 7.7795133365898461e-01 1.5992575494701202e+00 -1.3495042526783001e+00
19 -2.7225702249513323e-01 -7.9245427732289586e-01 7.5607852632115080e-01
20 -4.2043594981468596e-01 -7.3261035203161751e-01 7.1087835856347847e-01
21 5.1948646341798976e-01 4.5851140631741866e-01 -1.1167896092963290e+00
22 -2.9052480659030144e-01 -7.9491449232363828e-02 5.5868278913981273e-01
23 -2.8785397967498427e-01 -2.5762428267824639e-01 5.3272370781608880e-01
24 8.0806567629280387e-02 1.6935240826607170e+00 -2.6086970148264382e-01
25 1.1647619572965967e-01 -6.8024758153127540e-01 2.1445540659082424e-01
26 -2.2418447745919995e-01 -9.4911802200180651e-01 6.5472960110187495e-02
27 -8.6711854896855400e-01 1.6456499265079672e+00 -8.8271588128156575e-01
28 5.7625556131334965e-01 -9.0893365323015285e-01 5.1303862930349953e-01
29 4.1417479755849967e-01 -8.0454472919014908e-01 4.1621524549683497e-01
...