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

update pair_coeff in lj/relres unit test to FG and CG atoms

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-02-09 09:47:32 -05:00
parent 12e8b9eb8b
commit b75f046146
1 changed files with 72 additions and 70 deletions
Download Patch File Download Diff File Expand all files Collapse all files

142
unittest/force-styles/tests/atomic-pair-lj_relres.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 24 Dec 2020 lammps_version: 24 Dec 2020
date_generated: Tue Feb 9 08:39:39 202 date_generated: Tue Feb 9 09:46:34 202
epsilon: 5e-13 epsilon: 5e-13
prerequisites: ! | prerequisites: ! |
pair born pair born
@ -9,81 +9,83 @@ post_commands: ! ""
input_file: in.metal input_file: in.metal
pair_style: lj/relres 4.0 5.0 7.0 8.0 pair_style: lj/relres 4.0 5.0 7.0 8.0
pair_coeff: ! | pair_coeff: ! |
* * 0.00121585 3.905 0 3.905 1 1 0.00121585 3.905 0 3.905
1 2 0.00121585 3.905 0.00121585 3.905
2 2 0.00121585 3.905 0.00121585 3.905
extract: ! "" extract: ! ""
natoms: 32 natoms: 32
init_vdwl: 279.301128838099 init_vdwl: 278.180950996338
init_coul: 0 init_coul: 0
init_stress: ! |2- init_stress: ! |2-
1.1885934977369029e+03 1.1647547562790007e+03 1.0948729746210463e+03 6.8495746239060011e+01 -3.1667132181107065e+00 -3.0318166070296655e+01 1.1877397131221412e+03 1.1638761902735005e+03 1.0939934354329380e+03 6.8492993891187240e+01 -3.1686913926055702e+00 -3.0318931219574608e+01
init_forces: ! |2 init_forces: ! |2
1 1.1259860244845463e-01 1.5003317088095713e+01 3.7154430714556219e+00 1 1.1257725802206693e-01 1.5003115850475984e+01 3.7161715906573249e+00
2 -3.9368024395356986e+00 -1.5797220942893972e+01 9.8265662963417881e+00 2 -3.9371074133244033e+00 -1.5797318896888202e+01 9.8265483014448343e+00
3 -9.8212699008873425e+00 4.5398978625491061e+01 -1.1984568800555655e+01 3 -9.8213019857385877e+00 4.5398626929289222e+01 -1.1984345677554444e+01
4 3.8626233021738514e+00 -2.2369702572405821e+00 -9.8658077712180106e+00 4 3.8619783724436347e+00 -2.2367670285503563e+00 -9.8667499113042698e+00
5 1.7420648978650320e+01 3.5004231190152268e+01 5.4596445743209374e+00 5 1.7421331278287461e+01 3.5003615980663376e+01 5.4604696757275848e+00
6 9.1356889683770870e+00 4.9835513144100938e+00 -2.4129298081437955e+00 6 9.1359404522604510e+00 4.9829473194427507e+00 -2.4129924428156402e+00
7 -1.5766768839612466e+01 2.0974719533402542e+01 -2.6144681390006244e+00 7 -1.5766701507678247e+01 2.0974333341024735e+01 -2.6155159105794188e+00
8 -1.5182645210371469e+01 -1.2451871000131300e+01 1.1636061163818402e+01 8 -1.5183115657866077e+01 -1.2451351620442299e+01 1.1636254945740577e+01
9 3.8082126567375045e+00 -1.0908091753760990e+01 -6.1448610189639936e+00 9 3.8090425554608491e+00 -1.0907791092741443e+01 -6.1447809963829947e+00
10 -1.0396126916042991e+01 -3.8365689481055796e+01 -2.5800564006425752e+01 10 -1.0395436945303533e+01 -3.8367074884512746e+01 -2.5800182132854442e+01
11 -7.9543916966340316e+00 -1.0117090826823723e+01 9.0616486847452755e+00 11 -7.9545805384553478e+00 -1.0115999734551822e+01 9.0610883954699659e+00
12 9.1242312058709949e+00 -2.0897462328919630e+01 -1.2962762839713815e+00 12 9.1249981420231450e+00 -2.0896442188182313e+01 -1.2969177591443883e+00
13 -4.5914501889192598e+00 4.6106950760606091e+00 -1.0001096242731165e+01 13 -4.5921575862854080e+00 4.6114711730821698e+00 -1.0000636415917823e+01
14 1.2749278744692543e+01 -3.9972702625431760e+00 1.6639443150862100e+01 14 1.2749517192690996e+01 -3.9970170399846938e+00 1.6639389558970819e+01
15 -6.5962342399480844e+00 6.6162838968023268e+00 -5.6424120373894500e+00 15 -6.5965824174094028e+00 6.6153731373766966e+00 -5.6427929840815771e+00
16 2.4351596067260029e+01 -2.0415015871956605e+01 8.4819186481699997e+00 16 2.4351513585083858e+01 -2.0415196023133920e+01 8.4814988111712459e+00
17 1.0298918135638980e+01 2.9546934223074803e+01 -1.9336066774578242e+00 17 1.0299109427501774e+01 2.9546303629211895e+01 -1.9341947600693978e+00
18 -3.7194932178599629e+01 -1.1030335938215714e+01 -1.6710210731065885e+01 18 -3.7195187867020032e+01 -1.1030315937513105e+01 -1.6710107278365474e+01
19 -3.9497201948360157e+01 -2.2552418439254399e+01 8.0703942921434528e+00 19 -3.9497427656163509e+01 -2.2552418505155995e+01 8.0707729455886117e+00
20 4.7861644722624073e+00 3.9745927005333681e+00 -7.5617683824635717e+00 20 4.7864511359094548e+00 3.9752456387755553e+00 -7.5621289377276177e+00
21 3.8528333855376594e+01 1.3520822456695713e+01 8.5245210870630039e-01 21 3.8528644298025895e+01 1.3519655659162099e+01 8.5256493265734801e-01
22 1.1074801722494854e+00 -1.6208305134867246e+01 -3.0970826045657045e+00 22 1.1077729180999789e+00 -1.6208072481067383e+01 -3.0979650557204157e+00
23 1.4114048975873473e+01 3.1494345809033138e+01 -1.8143188570157228e+01 23 1.4113913436346907e+01 3.1494001129414158e+01 -1.8142897754964714e+01
24 3.3881460297964118e+01 2.4369665941184302e+01 2.0077630033355778e+01 24 3.3881181432547542e+01 2.4370415248363962e+01 2.0078166368292568e+01
25 1.4753417786759266e+01 -1.6820877058240002e-01 -1.0356970984594614e+01 25 1.4753375696198107e+01 -1.6860224492541906e-01 -1.0357256153984068e+01
26 -1.4396545720357624e+01 -3.8109420812573923e+01 3.1516759265834466e+01 26 -1.4396504175389046e+01 -3.8109515237450715e+01 3.1516681941309770e+01
27 1.1458917123968050e+01 -2.7659010139889286e+00 -6.0225457327424792e-01 27 1.1459132062617343e+01 -2.7648747331934835e+00 -6.0134710728971097e-01
28 8.6836234179545713e-01 1.3711173416808574e+01 1.7060812946158983e+01 28 8.6792370740090519e-01 1.3711362475104321e+01 1.7060845401384995e+01
29 1.4886732997215466e+01 2.6416513400430276e+01 -6.3616890215849375e-01 29 1.4886320532090263e+01 2.6415990570893030e+01 -6.3587763727632818e-01
30 -8.3054511016170292e+00 -6.7853873555104807e+00 -1.9926832553790909e+01 30 -8.3053344792491117e+00 -6.7854505410487436e+00 -1.9926676569327796e+01
31 -3.9724264999238437e+00 -2.6202116576319721e+01 1.7034962139618088e+01 31 -3.9722675775001202e+00 -2.6202171362782902e+01 1.7034787150328516e+01
32 -4.7636467804504470e+01 -1.6617047905536200e+01 -4.7026682876029406e+00 32 -4.7637017675627781e+01 -1.6616078530154439e+01 -4.7018745333836263e+00
run_vdwl: 278.907408028528 run_vdwl: 277.787230338519
run_coul: 0 run_coul: 0
run_stress: ! |2- run_stress: ! |2-
1.1869582941744316e+03 1.1630330649726002e+03 1.0934745640340668e+03 6.7874527139361220e+01 -3.2791466148113124e+00 -3.0119148891130731e+01 1.1861045479571328e+03 1.1621545499754693e+03 1.0925950582629255e+03 6.7871794269310669e+01 -3.2811225906376507e+00 -3.0119921761225132e+01
run_forces: ! |2 run_forces: ! |2
1 5.0780550208827949e-02 1.4972771715353153e+01 3.7075409377513640e+00 1 5.0761504793041319e-02 1.4972569031846831e+01 3.7082674582636526e+00
2 -3.9378011019080201e+00 -1.5782702003558674e+01 9.8125835350550048e+00 2 -3.9381058430565288e+00 -1.5782802165860760e+01 9.8125660936307053e+00
3 -9.7425012213462487e+00 4.5034214152670593e+01 -1.1964000034610670e+01 3 -9.7425327584084691e+00 4.5033863259233172e+01 -1.1963779315033937e+01
4 3.8468163506795570e+00 -2.2102283039258772e+00 -9.8618121707841269e+00 4 3.8461752102094633e+00 -2.2100266107527706e+00 -9.8627527183535459e+00
5 1.7285618872211749e+01 3.4803682490409898e+01 5.5116753254663156e+00 5 1.7286298464840606e+01 3.4803069057765718e+01 5.5124972577097848e+00
6 9.1362658106818611e+00 4.9911868302193616e+00 -2.4069283275576892e+00 6 9.1365148074930023e+00 4.9905844771929031e+00 -2.4069911355223432e+00
7 -1.5710799127537367e+01 2.0948531983464250e+01 -2.6342085935319979e+00 7 -1.5710733381690963e+01 2.0948145953415406e+01 -2.6352545999033143e+00
8 -1.5190540317197170e+01 -1.2423921538932463e+01 1.1609463383005419e+01 8 -1.5191011151562712e+01 -1.2423405537748620e+01 1.1609656474941872e+01
9 3.8292360187466699e+00 -1.0939591008422104e+01 -6.1653156521210031e+00 9 3.8300649394200663e+00 -1.0939289188313623e+01 -6.1652357236607127e+00
10 -1.0179784096931591e+01 -3.8137120628978828e+01 -2.5615317447717789e+01 10 -1.0179095304450680e+01 -3.8138499760472136e+01 -2.5614937128525611e+01
11 -7.9326531747468927e+00 -1.0128019975964287e+01 9.0329309608526653e+00 11 -7.9328424473210770e+00 -1.0126931858947339e+01 9.0323728831931760e+00
12 9.1232789005425445e+00 -2.0802534271200212e+01 -1.2858441763850259e+00 12 9.1240445709604625e+00 -2.0801517592482849e+01 -1.2864845436518126e+00
13 -4.6146963183194041e+00 4.5670561600911288e+00 -9.9578597849681803e+00 13 -4.6154026287895666e+00 4.5678314059294269e+00 -9.9574005013456635e+00
14 1.2739215879030686e+01 -3.8642150216655096e+00 1.6503571167497210e+01 14 1.2739453844823467e+01 -3.8639640724167696e+00 1.6503517451482374e+01
15 -6.5847526103965102e+00 6.5963497450079371e+00 -5.6247245288170209e+00 15 -6.5851001501170838e+00 6.5954448786505750e+00 -5.6251052965943709e+00
16 2.4132051943451234e+01 -2.0319033540021660e+01 8.4322355269270481e+00 16 2.4131969420516253e+01 -2.0319213195026325e+01 8.4318175142187748e+00
17 1.0274261619465475e+01 2.9449361969819179e+01 -1.9316123903821403e+00 17 1.0274453472246744e+01 2.9448733262109759e+01 -1.9321994588155988e+00
18 -3.6997647733310060e+01 -1.0947746401621526e+01 -1.6629578961300560e+01 18 -3.6997902937678973e+01 -1.0947728341166549e+01 -1.6629476705430637e+01
19 -3.9256408241531076e+01 -2.2382463807934506e+01 8.0129342102328192e+00 19 -3.9256632036490366e+01 -2.2382462798833316e+01 8.0133124681507351e+00
20 4.7783110745746233e+00 3.9912790246014125e+00 -7.5594792474886994e+00 20 4.7785967094492916e+00 3.9919292918758300e+00 -7.5598392292642806e+00
21 3.8335868570185269e+01 1.3373932177703168e+01 8.9430051170050140e-01 21 3.8336179494883886e+01 1.3372767736301565e+01 8.9441495342140864e-01
22 1.1371851688915919e+00 -1.6159654686494026e+01 -3.0950211601893232e+00 22 1.1374772919402263e+00 -1.6159423036575365e+01 -3.0958996778988328e+00
23 1.4060565420859742e+01 3.1322748484572745e+01 -1.8048941281459044e+01 23 1.4060431172656273e+01 3.1322405912593315e+01 -1.8048650528231175e+01
24 3.3628442888690550e+01 2.4220962286047545e+01 1.9996888527020960e+01 24 3.3628163932173699e+01 2.4221707885083035e+01 1.9997423960892526e+01
25 1.4719276033753470e+01 -1.3625470263469874e-01 -1.0322071655999807e+01 25 1.4719235839277802e+01 -1.3664529090023003e-01 -1.0322356751316049e+01
26 -1.4249585162447449e+01 -3.7792080794524175e+01 3.1320441134517001e+01 26 -1.4249543090594170e+01 -3.7792175725759691e+01 3.1320364026272529e+01
27 1.1432053736414289e+01 -2.7696572192090461e+00 -6.2728037544129833e-01 27 1.1432267884704974e+01 -2.7686316107074638e+00 -6.2637494606673982e-01
28 8.4101251609944327e-01 1.3690554585691020e+01 1.7006786391501468e+01 28 8.4057547201635785e-01 1.3690742783314787e+01 1.7006819241247609e+01
29 1.4765171533036368e+01 2.6280904272063154e+01 -6.1090852990239752e-01 29 1.4764759789215882e+01 2.6280384715684544e+01 -6.1061690968417726e-01
30 -8.2773313815833216e+00 -6.7691385151057037e+00 -1.9822950854426370e+01 30 -8.2772161889870315e+00 -6.7692020199003098e+00 -1.9822795745009806e+01
31 -4.0014803229910534e+00 -2.6130882228782124e+01 1.6988886222063517e+01 31 -4.0013247597925483e+00 -2.6130935247333245e+01 1.6988712159243850e+01
32 -4.7439432077277800e+01 -1.6548291228739163e+01 -4.6663826605081349e+00 32 -4.7439981142681432e+01 -1.6547325597799496e+01 -4.6655910283603808e+00
... ...