Axel Kohlmeyer
90
unittest/force-styles/tests/bond-fene_nm.yaml
Normal file
90
unittest/force-styles/tests/bond-fene_nm.yaml
Normal file
@ -0,0 +1,90 @@
|
||||
---
|
||||
lammps_version: 27 Oct 2021
|
||||
date_generated: Fri Dec 3 14:19:54 2021
|
||||
epsilon: 2.5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
bond fene/nm
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
bond_style: fene/nm
|
||||
bond_coeff: ! |
|
||||
1 250 3 0.022 1.5 12 6
|
||||
2 300 2.2 0.005 1.1 12 6
|
||||
3 350 2.6 0.022 1.3 12 6
|
||||
4 650 2.4 0.015 1.2 12 6
|
||||
5 450 2 0.018 1 12 6
|
||||
equilibrium: 5 1.455 1.067 1.261 1.164 0.97
|
||||
extract: ! |
|
||||
kappa 1
|
||||
r0 1
|
||||
natoms: 29
|
||||
init_energy: 7104.538647187164
|
||||
init_stress: ! |-
|
||||
-4.9973815323625913e+03 -4.7361840472269523e+03 -6.8040395883503370e+03 -2.4269128277669373e+02 -6.6891138241387910e+02 -4.4331343074095361e+02
|
||||
init_forces: ! |2
|
||||
1 1.5241450143465187e+02 -3.0525977546573915e+02 -6.3458098267970195e+02
|
||||
2 -3.5350460570830404e+02 -2.9090700339261923e+02 4.1606484768643804e+02
|
||||
3 1.0551830305471503e+02 2.2401937719372620e+02 1.4606307001232116e+02
|
||||
4 3.5536921099636709e+02 -9.9624087144545939e+01 2.5214357319063441e+02
|
||||
5 7.9720020262024519e+01 1.2250810321475352e+02 -4.0706067052901318e+02
|
||||
6 1.0184572276286774e+02 -1.8391374409419583e+02 -5.1597162813841442e+02
|
||||
7 -4.0003839507681207e+01 2.0519187988030288e+02 1.0237011026132983e+03
|
||||
8 1.2654592554252514e+02 2.3377280771604660e+01 1.4927958489160193e+02
|
||||
9 -1.2784757582569983e+02 -1.3769968301295265e+02 -5.6576982718291401e+02
|
||||
10 5.3144960748116091e+01 2.0682679138164244e+02 -1.1012793207246887e+02
|
||||
11 9.0056609319223625e+01 2.2307819276380619e+02 3.6602637579091163e+02
|
||||
12 -7.9803260536482895e+01 -2.2713463100625972e+01 -5.6423395492467080e+01
|
||||
13 -4.2195172960814563e+02 1.6691974609782486e+02 7.9306125211916001e+00
|
||||
14 1.6125522409974846e+02 -3.2813299981539174e+01 4.1818673855319895e+02
|
||||
15 1.1077438848232475e+01 -4.2564645386754370e+02 -1.5168532391605805e+02
|
||||
16 -5.8443350578374441e+02 5.8509422994783404e+02 6.4542809784238375e+02
|
||||
17 3.7059659990158599e+02 -2.5843809119173306e+02 -9.8320424309094221e+02
|
||||
18 8.9256815127765776e+00 1.6559918238482518e+02 -7.0012791058798700e+02
|
||||
19 3.6803420870363448e+02 2.3544833528119514e+02 4.4586262125506545e+02
|
||||
20 -3.7695989021641105e+02 -4.0104751766602033e+02 2.5426528933292158e+02
|
||||
21 1.7530000271774043e+02 2.2134894285710348e+02 -6.6583012739562821e+02
|
||||
22 3.2454001444420487e+02 7.8649201103816580e+01 5.0916711557197374e+02
|
||||
23 -4.9984001716194530e+02 -2.9999814396092006e+02 1.5666301182365447e+02
|
||||
24 -1.5679133653626826e+02 5.9193607682634206e+02 -3.5591848499590157e+02
|
||||
25 4.6478359688537853e+02 -7.4823424107551176e+01 3.9073484597754532e+02
|
||||
26 -3.0799226034911027e+02 -5.1711265271879086e+02 -3.4816360981643761e+01
|
||||
27 -7.4220583788956276e+01 6.5764368695517567e+02 -2.2071984289822808e+02
|
||||
28 4.6718290842881504e+02 -2.0077389283014068e+02 3.1610048906698665e+02
|
||||
29 -3.9296232463985876e+02 -4.5686979412503501e+02 -9.5380646168758574e+01
|
||||
run_energy: 7049.171322970109
|
||||
run_stress: ! |-
|
||||
-4.9544161293431789e+03 -4.6990550365348445e+03 -6.7357951494828403e+03 -2.3243877860807157e+02 -6.6038849056571530e+02 -4.4410638672086759e+02
|
||||
run_forces: ! |2
|
||||
1 1.4925184076342319e+02 -3.0497744106969486e+02 -6.2784067871414572e+02
|
||||
2 -3.5055563426526174e+02 -2.8969290648665157e+02 4.1046831743568976e+02
|
||||
3 1.0822066499019527e+02 2.2086785758674949e+02 1.4249480367106142e+02
|
||||
4 3.5360507900323955e+02 -9.8401837560273805e+01 2.5161742643297779e+02
|
||||
5 7.9391884770676285e+01 1.2222910560980677e+02 -4.0476666600643921e+02
|
||||
6 1.0148964708467207e+02 -1.8306087075965752e+02 -5.1023226196445353e+02
|
||||
7 -3.9689179395515843e+01 2.0474963404677590e+02 1.0194778084830103e+03
|
||||
8 1.2494972036721282e+02 2.2693521195529684e+01 1.4337384460208744e+02
|
||||
9 -1.2680327854648024e+02 -1.3607572678714394e+02 -5.6105845449910407e+02
|
||||
10 5.2822761335347593e+01 2.0635121732402425e+02 -1.0738766733609498e+02
|
||||
11 8.9826435940718611e+01 2.2259034819967130e+02 3.6462605823988332e+02
|
||||
12 -8.1329798000939590e+01 -2.4224591946313410e+01 -5.4503253889220076e+01
|
||||
13 -4.2028471353530676e+02 1.6533657154228302e+02 7.7423382445151354e+00
|
||||
14 1.6053023768271433e+02 -3.2120126037122041e+01 4.1639049425325879e+02
|
||||
15 1.1795806566552764e+01 -4.2278785489326015e+02 -1.5159128537705374e+02
|
||||
16 -5.8035825809369146e+02 5.8260240314584871e+02 6.3789796224434861e+02
|
||||
17 3.6713678333244314e+02 -2.5607930311057180e+02 -9.7670878582032128e+02
|
||||
18 1.1072106934268504e+01 1.6539902947978504e+02 -6.9048689626242947e+02
|
||||
19 3.6443523192099309e+02 2.3398120441416819e+02 4.3945613416480091e+02
|
||||
20 -3.7550733885526159e+02 -3.9938023389395323e+02 2.5103076209762855e+02
|
||||
21 1.7289611658869148e+02 2.1683350109152377e+02 -6.5624862555490085e+02
|
||||
22 3.2226229246629543e+02 7.8911796487282629e+01 5.0261026779229326e+02
|
||||
23 -4.9515840905498692e+02 -2.9574529757880640e+02 1.5363835776260760e+02
|
||||
24 -1.5408568685034606e+02 5.8248946315011631e+02 -3.4957921699182202e+02
|
||||
25 4.5869392727836487e+02 -7.2090654936792617e+01 3.8544556642324892e+02
|
||||
26 -3.0460824042801880e+02 -5.1039880821332372e+02 -3.5866349431426890e+01
|
||||
27 -7.3889199777519138e+01 6.4943202311030745e+02 -2.1665571654975884e+02
|
||||
28 4.6272717765429780e+02 -1.9779275870683830e+02 3.1223774949848246e+02
|
||||
29 -3.8883797787677867e+02 -4.5163926440346921e+02 -9.5582032948723636e+01
|
||||
...
|
||||
104
unittest/force-styles/tests/mol-pair-nm_cut_split.yaml
Normal file
104
unittest/force-styles/tests/mol-pair-nm_cut_split.yaml
Normal file
@ -0,0 +1,104 @@
|
||||
---
|
||||
lammps_version: 27 Oct 2021
|
||||
date_generated: Fri Dec 3 14:19:54 2021
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair nm/cut/split
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.fourmol
|
||||
pair_style: nm/cut/split 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.02 2.5 12.0 6.0
|
||||
1 2 0.01 1.75 9.0 6.0
|
||||
1 3 0.02 2.85 12.0 6.0 8.0
|
||||
1 4 0.0173205 2.8 12.0 6.0
|
||||
1 5 0.0173205 2.8 9.0 6.0 7.0
|
||||
2 2 0.005 1 10.0 8.0
|
||||
2 3 0.01 2.1 12.0 6.0
|
||||
2 4 0.005 0.5 12.0 6.0
|
||||
2 5 0.00866025 2.05 12.0 6.0
|
||||
3 3 0.02 3.2 12.0 6.0
|
||||
3 4 0.0173205 3.15 12.0 6.0
|
||||
3 5 0.0173205 3.15 12.0 6.0
|
||||
4 4 0.015 3.1 12.0 6.0
|
||||
4 5 0.015 3.1 12.0 6.0
|
||||
5 5 0.015 3.1 12.0 6.0
|
||||
extract: ! |
|
||||
e0 2
|
||||
r0 2
|
||||
nn 2
|
||||
mm 2
|
||||
natoms: 29
|
||||
init_vdwl: 184.46055463786212
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
5.3838190519561294e+02 5.4370888866042401e+02 1.1549423729943153e+03 -1.8851357922205918e+02 4.4535538593228559e+00 1.6572955388078447e+02
|
||||
init_forces: ! |2
|
||||
1 -5.8010753095576453e+00 6.7019475304167301e+01 8.2636805547527302e+01
|
||||
2 3.9312055883575447e+01 3.2350311908851069e+01 -4.6269491919818336e+01
|
||||
3 -3.5305111899706318e+01 -9.6504324302794672e+01 -3.5088931543566190e+01
|
||||
4 -5.8409040695096015e-01 1.5448113553260867e-01 -4.1551985279380638e-01
|
||||
5 -2.0046651942407759e-01 -3.4223055809276309e-01 8.7871234802730946e-01
|
||||
6 -2.0721364706498824e+02 2.4016237943042879e+02 2.8700056551899644e+02
|
||||
7 1.4604553825101560e+01 -8.3802360854506233e+01 -4.2794566606285696e+02
|
||||
8 3.6138770853796672e+01 -2.7258004708576987e+01 9.9538777711653978e+01
|
||||
9 1.9677324629694770e+01 2.1192619795334007e+01 8.7076054788266745e+01
|
||||
10 1.3187239009715952e+02 -1.5291386183130950e+02 -4.7328679849884615e+01
|
||||
11 -1.6817605988576226e-01 -4.2337076133540452e-01 -6.9379475746613284e-01
|
||||
12 4.9439004425924278e+00 3.5972141803133999e+00 -2.9063624045380081e+00
|
||||
13 6.0847461884614340e-01 -2.4087582512536920e-01 -1.1429443490171888e-02
|
||||
14 -2.5135966919090386e-01 5.0693343437559095e-02 -6.4882033213846146e-01
|
||||
15 -1.7492135130621179e-02 6.3261129633870505e-01 2.2568696677395533e-01
|
||||
16 1.1533643706799870e+02 -8.2319682718269064e+01 -2.9635546568323309e+02
|
||||
17 -1.1295230473793292e+02 7.8645099709581359e+01 3.0030745767603463e+02
|
||||
18 -2.2515034468785730e-03 -4.3333792383380811e-03 9.9435889422212678e-03
|
||||
19 -3.8285183184657459e-03 -2.3670865665501185e-03 -5.1320932088365729e-03
|
||||
20 5.9936054839043167e-03 6.4927254507248788e-03 -4.5957636846263574e-03
|
||||
21 -1.7771101916350986e+01 -2.0266633257241402e+01 5.6070531525240284e+01
|
||||
22 -2.6828196427086496e+01 -6.5013719610173153e+00 -4.2091321161763851e+01
|
||||
23 4.4599242317851683e+01 2.6768079222089987e+01 -1.3979148411868403e+01
|
||||
24 9.0731337276239099e+00 -5.2584048025594143e+01 2.7844998894928324e+01
|
||||
25 -3.6857511179337180e+01 5.9339663466847563e+00 -3.0985670760400872e+01
|
||||
26 2.7784301129627654e+01 4.6650009976909971e+01 3.1405189423721294e+00
|
||||
27 1.2878799997680169e+01 -5.6365384292184224e+01 2.2564079535768347e+01
|
||||
28 -4.4799160574539883e+01 1.9253173801592030e+01 -3.0311698334899067e+01
|
||||
29 3.1920395724814831e+01 3.7112241385139740e+01 7.7475953310800270e+00
|
||||
run_vdwl: 182.54322998463735
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
5.3683122198288640e+02 5.4178378802457769e+02 1.1353333493010725e+03 -1.8652393510886540e+02 5.7315943542766883e+00 1.6367637460475797e+02
|
||||
run_forces: ! |2
|
||||
1 -5.4985800660379427e+00 6.6860137696531524e+01 8.1930199058115377e+01
|
||||
2 3.8943763339079162e+01 3.2101186066798043e+01 -4.5685663412455682e+01
|
||||
3 -3.5268884048814805e+01 -9.6070477131159592e+01 -3.4950962102053076e+01
|
||||
4 -5.8110788445779737e-01 1.5332747558659973e-01 -4.1441556892310077e-01
|
||||
5 -1.9983485643709664e-01 -3.4132412196311207e-01 8.7651795021384826e-01
|
||||
6 -2.0475707877718284e+02 2.3656413731867255e+02 2.7690406065284441e+02
|
||||
7 1.4365054876631929e+01 -8.1840771957943403e+01 -4.1598454486600491e+02
|
||||
8 3.4383083802427983e+01 -2.5716756385026692e+01 9.8544673145606026e+01
|
||||
9 1.9493740607077331e+01 2.0908163042484368e+01 8.6173131559856557e+01
|
||||
10 1.3162712158663410e+02 -1.5256247809513576e+02 -4.7318022665875795e+01
|
||||
11 -1.6663043747916428e-01 -4.1842665602207779e-01 -6.8596525639165273e-01
|
||||
12 4.9386412500607531e+00 3.5930375471155727e+00 -2.9133311189121791e+00
|
||||
13 6.0592613726991740e-01 -2.3863451246412490e-01 -1.1243947616635162e-02
|
||||
14 -2.4881617601430056e-01 4.9256493847659046e-02 -6.4206555723776182e-01
|
||||
15 -1.8864672034612142e-02 6.3400103620870663e-01 2.2749995602389267e-01
|
||||
16 1.1368074742380061e+02 -8.1314893874686348e+01 -2.9210190496613490e+02
|
||||
17 -1.1129809835055249e+02 7.7640690527244871e+01 2.9605193568469781e+02
|
||||
18 -1.8467319685461141e-03 -3.9327680307163632e-03 9.7963964214631150e-03
|
||||
19 -3.9239527854912802e-03 -2.4372204873194495e-03 -5.2255474424068920e-03
|
||||
20 5.6841881117434614e-03 6.1621918750248477e-03 -4.3549955575843610e-03
|
||||
21 -1.7911431237850785e+01 -2.0223922929187104e+01 5.6099852457401404e+01
|
||||
22 -2.6930668338346326e+01 -6.5737840991111369e+00 -4.2110517739316450e+01
|
||||
23 4.4842043520244751e+01 2.6797781095153024e+01 -1.3989272750175145e+01
|
||||
24 9.5726630373688231e+00 -5.3267309313865724e+01 2.8451784044206295e+01
|
||||
25 -3.7722233711284453e+01 5.9931042726955770e+00 -3.1723790363641090e+01
|
||||
26 2.8149494352154065e+01 4.7274133430564625e+01 3.2718534005530699e+00
|
||||
27 1.3025430772458886e+01 -5.6434742994946994e+01 2.2522352857211565e+01
|
||||
28 -4.4933173873492848e+01 1.9289121683036299e+01 -3.0342495179704237e+01
|
||||
29 3.1907778221419438e+01 3.7145652182215706e+01 7.8201188742906407e+00
|
||||
...
|
||||
Reference in New Issue
Block a user