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Merge branch 'develop' into gsalkuin/develop

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This commit is contained in:
Axel Kohlmeyer
2025-01-13 16:08:18 -05:00
parent ea873c5c06 528770f07d
commit 742c869534
1193 changed files with 55701 additions and 29748 deletions
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3
unittest/force-styles/test_fix_timestep.cpp
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@ -430,7 +430,8 @@ TEST(FixTimestep, plain)
// fix nve/limit cannot work with r-RESPA
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") &&
!utils::strmatch(ifix->style, "^nve/limit")) {
!utils::strmatch(ifix->style, "^nve/limit") &&
!utils::strmatch(ifix->style, "^recenter")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();

89
unittest/force-styles/tests/angle-mwlc.yaml Normal file
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@ -0,0 +1,89 @@
---
lammps_version: 19 Nov 2024
tags: generated
date_generated: Fri Jan 10 13:54:41 2025
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle mwlc
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: mwlc
angle_coeff: ! |
* 6.0 0.6 15.0 300.0
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! |
k1 1
k2 1
mu 1
temp 1
natoms: 29
init_energy: 115.97311255470154
init_stress: ! |2-
1.0785144954758131e+01 -5.1561329771224154e+00 -5.6290119776357184e+00 1.7509753155291005e+01 8.4620050528315804e+00 5.4460179571966592e+00
init_forces: ! |2
1 2.0049292277552344e+00 -3.4967838538707023e+00 -7.7679149207041780e+00
2 5.2379550897725657e-01 4.2410446627574743e+00 3.4103186723411198e+00
3 -2.6364713466403744e+00 1.7646356480410195e+00 6.7422761915790446e+00
4 5.9780828166032607e-01 -1.0977711474862293e+00 -1.2762851805838284e+00
5 2.7519993963547762e-02 -1.3655215729181727e+00 -4.0557483263144212e-01
6 -1.4407532935169898e-01 -1.5931923885520087e+00 -1.8663167177332292e+00
7 -4.1794796128320089e-01 4.1379756743889873e-01 -9.9274508603132139e-02
8 8.6885282425298183e-01 2.9273693794680500e-01 3.9875384936490477e+00
9 -7.4989162989673552e-01 1.9120936074864758e-02 1.6480002237326197e-01
10 4.5851731938743301e+00 5.1383619725146579e-01 -7.8986229128522627e+00
11 -1.3361238263371962e+00 -1.6154590769980759e+00 1.3132946273952864e+00
12 -9.8353444089007258e-01 5.7660344986117273e-01 -1.6760444984003993e+00
13 4.8213326840430115e-02 7.5476102608997231e-02 9.7662630040726750e-01
14 1.7020627463903515e-01 -4.9418713351985666e-02 -6.9510195676192543e-02
15 5.7466130382222369e-01 -3.0791486600816609e-01 9.0601148952989252e-01
16 -5.6604535775268596e+00 5.0708111379184277e+00 1.7013150451815964e+00
17 2.5273381761407760e+00 -3.4420010207137852e+00 1.8573629247281453e+00
18 2.0828420935010161e-01 2.1765636018344789e+00 -8.8331994782253780e+00
19 -2.5502877667816710e+00 -3.1771408888391202e+00 3.7828819753880119e+00
20 2.3420035574315694e+00 1.0005772870046410e+00 5.0503175028373661e+00
21 2.2520112617177057e+00 2.8191460010961373e+00 -8.4251146760580085e+00
22 -4.0101778142198494e+00 -2.7341370977288624e+00 2.9783951433938527e+00
23 1.7581665525021437e+00 -8.5008903367275068e-02 5.4467195326641562e+00
24 -1.9792115156439898e+00 7.6933124498060685e+00 -4.5803031378051688e+00
25 -1.5876110942732853e+00 -5.3190980720841390e+00 8.6990568523236744e-01
26 3.5668226099172751e+00 -2.3742143777219300e+00 3.7103974525728014e+00
27 -1.0535801895693373e+00 8.6490680045193269e+00 -2.9461596365031912e+00
28 -2.3037157984215133e+00 -5.1714048596555164e+00 1.2013129729191907e-01
29 3.3572959879908506e+00 -3.4776631448638109e+00 2.8260283392112724e+00
run_energy: 115.88929660500146
run_stress: ! |2-
1.0741962021125900e+01 -5.1494210571452070e+00 -5.5925409639806976e+00 1.7499135911989786e+01 8.4401379697723158e+00 5.4365488644723161e+00
run_forces: ! |2
1 2.0024084967323734e+00 -3.4852712888973301e+00 -7.7681384109278948e+00
2 5.1802520314744682e-01 4.2290273746409701e+00 3.4156643023763298e+00
3 -2.6176139409651311e+00 1.7481727755506558e+00 6.7276571726932186e+00
4 5.9646423832275675e-01 -1.0896302596160039e+00 -1.2658946496090273e+00
5 2.0626395368878558e-02 -1.3553597325783064e+00 -4.0428709993242351e-01
6 -1.5043849290340794e-01 -1.6020934387436645e+00 -1.8709909377854954e+00
7 -4.1644858135120844e-01 4.1712949378864117e-01 -1.0014611176127630e-01
8 8.7761514222742898e-01 2.9932822072179732e-01 3.9914298835888857e+00
9 -7.5185528312840066e-01 1.9244616790871305e-02 1.6542886887136499e-01
10 4.5736254271229742e+00 4.9828467262363496e-01 -7.8986022120685373e+00
11 -1.3323136450232624e+00 -1.6103729207690813e+00 1.3097303435864336e+00
12 -1.0040757700004965e+00 5.7836875530999343e-01 -1.6448472694236678e+00
13 4.8392108795294986e-02 7.7447222505411639e-02 9.6494421976551426e-01
14 1.8086042252760026e-01 -5.1422366669672037e-02 -7.3717779732260791e-02
15 5.8324025586810402e-01 -3.0468600966273196e-01 8.9577956208287191e-01
16 -5.6548207755179911e+00 5.0752603376691656e+00 1.6979261789431477e+00
17 2.5263087987770385e+00 -3.4434274526643489e+00 1.8580639393328193e+00
18 2.1733330742608858e-01 2.1830182266117371e+00 -8.8242777257965024e+00
19 -2.5415995943828809e+00 -3.1730376716173803e+00 3.7883421709467422e+00
20 2.3242662869567923e+00 9.9001944500564321e-01 5.0359355548497611e+00
21 2.2580025853773256e+00 2.8068061574356138e+00 -8.4373139893370634e+00
22 -4.0070465500208554e+00 -2.7223210888728504e+00 2.9888102357206301e+00
23 1.7490439646435296e+00 -8.4485068562763388e-02 5.4485037536164329e+00
24 -1.9860712475490458e+00 7.7098710540424751e+00 -4.5855114458364374e+00
25 -1.5787959452376497e+00 -5.3290411597315357e+00 8.7215941857315382e-01
26 3.5648671927866955e+00 -2.3808298943109389e+00 3.7133520272632836e+00
27 -1.0631738916816893e+00 8.6588340987013801e+00 -2.9324082303496679e+00
28 -2.2973201808293515e+00 -5.1771902142248960e+00 1.1264225202087563e-01
29 3.3604940725110408e+00 -3.4816438844764841e+00 2.8197659783287921e+00
...

177
unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml Normal file
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@ -0,0 +1,177 @@
---
lammps_version: 29 Aug 2024
tags: slow, unstable
date_generated: Fri Nov 15 13:22:57 2024
epsilon: 2e-10
skip_tests: kokkos_omp
prerequisites: ! |
pair reaxff
fix qtpie/reaxff
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 3 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qtpie/reaxff 1 0.0 8.0 1.0e-20 reaxff ${input_dir}/gauss_exp.txt
input_file: in.empty
pair_style: reaxff NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -268.63677950571287
init_stress: ! |-
-1.0115766891336298e+03 -1.2088131753999489e+03 -8.2791874767348656e+02 -2.3899453277851464e+02 1.9901049958702231e+02 -6.5090424115686358e+02
init_forces: ! |2
1 -8.6436073169042203e+01 -2.4400814471028966e+01 1.0905778351740135e+02
2 -1.0912360851161381e+02 -1.7785390915789219e+02 -2.2174396944101937e+02
3 -1.7205686042941795e+02 1.8323463801374010e+02 1.3330073949860362e+01
4 3.5074883698050790e+01 -5.4658573523678996e+01 8.8946983653047340e+01
5 1.8037666038924445e+02 1.5258130212658664e+01 -8.1473951707266664e+01
6 1.3687016587487102e+02 -2.9993359047535205e+02 3.1610843762057812e+01
7 -5.3040478511967407e+01 -1.2906564054460426e+02 -1.6364626011721845e+02
8 -1.5098093043741406e+02 4.1651970160590970e+01 1.5340103366817354e+02
9 1.7340129928959293e+01 8.8054766076132950e+01 2.4310262794648661e+01
10 8.3732473664111822e+01 1.4163802420547773e+02 1.2086953212785974e+02
11 -4.2433035390388874e+01 6.5812517236648006e+01 1.3461956725415703e+02
12 -9.6266601388748128e+01 -2.5379001755851835e+01 7.7659919394842500e+00
13 -6.5393078499150931e+01 -4.9454699468880946e+01 -3.8254305288102898e+01
14 8.2607951316806449e+01 -6.8984439086417567e+01 -9.2468559306204710e+01
15 -6.6187434150450684e+01 2.1289685674401704e+02 7.8580288164394176e+01
16 1.8897543273751987e+02 5.3397684583320228e+01 6.3460608305143431e+01
17 1.4554759813765031e+02 -3.9370375612854211e+01 -9.7056561289015221e+01
18 -4.5104710861585204e+01 -1.8896520586433442e+02 1.1164278206176432e+02
19 2.6896526778434691e+02 3.6948523216182610e+02 -3.3986956263391414e+02
20 -7.5462858727084978e+01 -8.6024949892680127e+01 -4.6529428267542672e-01
21 -7.3095936427312608e+01 -5.7463824581552551e+01 -1.1787940398446622e+02
22 1.5517223233172072e+02 -1.2975611741340879e+02 8.0541352960578152e+01
23 7.9113780255105098e+01 -1.3159747874504722e+01 -2.5876270623789040e+01
24 -2.0721357932150298e+02 2.1426998940883044e+02 -1.2404916276617425e+02
25 -1.1375172605965993e+02 1.9145650691697844e+02 -8.3221527665980318e+01
26 2.8613004810395404e+02 -2.1814761019305757e+02 2.3221022419460809e+02
27 -6.4957092731555079e+01 6.8730894090822545e+01 1.7879679090575814e+02
28 -3.5591147454501368e+00 3.8919120211497962e+01 3.2899891202019738e+01
29 -7.1006654872719238e+01 3.4395396834237154e+01 2.5490290273424105e+01
30 -1.7028325267142560e+02 -1.9865767607180553e+02 -1.1525322636144483e+02
31 -1.4030343203666592e+02 1.6505252880438636e+02 -1.2536824728321348e+02
32 2.8083940532792852e+01 -5.9613080258602423e+01 -1.7589243121123940e+02
33 -6.0786787938223988e+01 -6.2914083425882403e+01 6.1724187337270543e+01
34 -2.2381506031982109e+01 1.0258481649700494e+02 -7.2581426601092289e+01
35 2.6826897000164860e+02 -2.1830766483611634e+02 1.2929910897210587e+02
36 1.0617788606545010e+02 1.8844480945948908e+02 -1.9952637621677195e+02
37 -1.8500771626166176e+02 1.2691494490100189e+02 -6.1799194093629900e+01
38 -2.9568079732966703e+02 1.0466330586524869e+02 1.5539102098367138e+02
39 9.0313772894092821e+01 -5.7763893527493209e+01 2.4405485803219346e+01
40 2.0368385039374967e+01 -1.0212243725288241e+02 5.8977256992383225e+01
41 -5.4472403223120203e+01 1.3664060494004097e+01 -7.0498722233072925e+01
42 -1.0110613172512772e+02 3.7733470557342038e+01 -7.1384152705391784e+01
43 2.2496360806160274e+02 9.5374846176895645e+01 1.2314600313131321e+02
44 8.9930414141415653e+01 -9.8548000406723986e+01 -8.6016793720029909e+01
45 1.8042451487789609e+01 1.2291681595021672e+02 4.8750513798444771e+01
46 1.4360528923605511e+01 -2.8393705665522205e+01 2.5000665776800748e+01
47 3.3430180733495789e+01 -1.9134003719608592e+02 -6.9378872162649785e+01
48 6.5977481507414737e+01 -2.0569144157798024e+02 -2.3305633430859448e+01
49 -3.6805309882726834e+02 -2.5080697208449138e+01 1.0725330582435194e+02
50 3.3568380074196661e+01 -7.2887959381521910e+01 8.4247363622347109e+01
51 1.3937571489940009e+02 -1.0241922204671263e+02 1.5837793886668237e+02
52 -1.1015736921987484e+02 1.2143381508599626e+02 -1.3301954780997897e+02
53 -5.5053511032747757e+01 3.3318719859853354e+02 -5.4695756604566270e-02
54 -9.3809048702850468e+00 6.3003589530582012e+01 1.8485428176102951e+02
55 1.1268442794862931e+02 -1.7912573126673601e+02 7.6216834182693233e+01
56 -4.5797371929680743e+01 -1.3685285921363297e+02 4.1670118112644616e+01
57 9.5486141883804535e+01 7.3675172824019725e+01 -6.4017779318177091e+01
58 -2.6940387352055815e+01 -9.1882719416077734e+00 -1.6496876672222488e+01
59 -6.1110604213739784e+01 1.0339564891274583e+02 8.0387279300896552e+01
60 -1.3438307290047304e+01 6.2821560489016619e+01 -1.4960910695536089e+02
61 -3.7436807177941901e+01 -1.0060440409572418e+02 -7.2129567761936670e+01
62 1.5913069360497735e+01 -7.4587444709681003e+00 2.7411930168532034e+01
63 1.3132402121938716e+02 -1.2633666867998599e+02 -5.9237822651056007e+01
64 1.0528416436964088e+02 1.1185676743727093e+02 7.6927706681792429e+01
run_vdwl: -3296.3468820327244
run_coul: -268.63661874354375
run_stress: ! |-
-1.0114879837664473e+03 -1.2087430287015966e+03 -8.2783958944769802e+02 -2.3908224870200783e+02 1.9895929948999779e+02 -6.5093393277361292e+02
run_forces: ! |2
1 -8.6437645087040067e+01 -2.4400562180957351e+01 1.0906066254553539e+02
2 -1.0912275665241053e+02 -1.7786252590616218e+02 -2.2173930761917526e+02
3 -1.7205763157578019e+02 1.8323288100722453e+02 1.3329429976402201e+01
4 3.5076762638460409e+01 -5.4659870228622246e+01 8.8949923949362500e+01
5 1.8037851727311079e+02 1.5258819157296621e+01 -8.1471824505046186e+01
6 1.3693758232722558e+02 -2.9996076554788232e+02 3.1544103577304767e+01
7 -5.3040940882157734e+01 -1.2906590024224255e+02 -1.6365072194268137e+02
8 -1.5098199162393547e+02 4.1652246872814757e+01 1.5340185354669362e+02
9 1.7338937131206805e+01 8.8052623671376480e+01 2.4311464733168261e+01
10 8.3731216255426517e+01 1.4163544349001512e+02 1.2086773194932107e+02
11 -4.2431645167783358e+01 6.5809284879610303e+01 1.3461058585127651e+02
12 -9.6268502974108401e+01 -2.5380508031933715e+01 7.7613919613213387e+00
13 -6.5394480799184038e+01 -4.9454690134569510e+01 -3.8251921533789378e+01
14 8.2607648143581144e+01 -6.8981518310093449e+01 -9.2465919648906919e+01
15 -6.6184911564685194e+01 2.1289827790699042e+02 7.8579764996083128e+01
16 1.8897212100631526e+02 5.3401557991805042e+01 6.3454265397142500e+01
17 1.4554879673647156e+02 -3.9369818695332363e+01 -9.7059433050641857e+01
18 -4.5104364652465691e+01 -1.8896630466961875e+02 1.1164283921546559e+02
19 2.6896544439509694e+02 3.6948380976016932e+02 -3.3986849873937234e+02
20 -7.5474652635907873e+01 -8.6015213272245504e+01 -4.8259676480768809e-01
21 -7.3095940937548960e+01 -5.7464788467137694e+01 -1.1787855066724634e+02
22 1.5517351794732136e+02 -1.2975689546114967e+02 8.0540859481818742e+01
23 7.9115865455975012e+01 -1.3150472802357561e+01 -2.5876503956346053e+01
24 -2.0722276003223385e+02 2.1428270990874043e+02 -1.2405357611708547e+02
25 -1.1375429959489580e+02 1.9146061264686494e+02 -8.3222256641294663e+01
26 2.8613970510624404e+02 -2.1815485596507278e+02 2.3221441960858138e+02
27 -6.4953545994003377e+01 6.8732504333245046e+01 1.7879777515705371e+02
28 -3.5609706858523174e+00 3.8914845051174211e+01 3.2895014258375397e+01
29 -7.1006962970615220e+01 3.4395946962585107e+01 2.5490302918559674e+01
30 -1.7028397298399719e+02 -1.9865780309887722e+02 -1.1525330878428163e+02
31 -1.4030595583104076e+02 1.6505149109610096e+02 -1.2536961295119134e+02
32 2.8084746879715730e+01 -5.9606705649399501e+01 -1.7588207877218977e+02
33 -6.0786242960574022e+01 -6.2913885176828828e+01 6.1724433850103161e+01
34 -2.2381168039316268e+01 1.0258398798459802e+02 -7.2580420302975753e+01
35 2.6830990081622787e+02 -2.1835204404249015e+02 1.2931018843147504e+02
36 1.0617963217845744e+02 1.8843796909876622e+02 -1.9952176446060335e+02
37 -1.8503402227685811e+02 1.2695504061699209e+02 -6.1823411355500355e+01
38 -2.9568399770704622e+02 1.0466662636959578e+02 1.5539009610875451e+02
39 9.0314570392701199e+01 -5.7764115394488343e+01 2.4405095735494033e+01
40 2.0369156227530599e+01 -1.0212187254286960e+02 5.8977622919450276e+01
41 -5.4470510869266015e+01 1.3662227244573693e+01 -7.0490380604491506e+01
42 -1.0110530047858049e+02 3.7731202989968210e+01 -7.1386374496910719e+01
43 2.2495960799582232e+02 9.5372714343303912e+01 1.2314241456430595e+02
44 8.9934882887196963e+01 -9.8543527246862695e+01 -8.6022172212180365e+01
45 1.8033520031139599e+01 1.2290938260195539e+02 4.8756688104804162e+01
46 1.4361839506594013e+01 -2.8393917262125949e+01 2.5000422631182474e+01
47 3.3429877782459641e+01 -1.9133540583883391e+02 -6.9377262749149708e+01
48 6.5990004078562464e+01 -2.0569338794984392e+02 -2.3314637198125183e+01
49 -3.6809322631363733e+02 -2.5025981981696823e+01 1.0734144239898833e+02
50 3.3569219922950602e+01 -7.2886698417202680e+01 8.4245785013977056e+01
51 1.3937840161131851e+02 -1.0242257034381630e+02 1.5838167570232804e+02
52 -1.1015632519571759e+02 1.2143397586854937e+02 -1.3302347496060023e+02
53 -5.5089426238213143e+01 3.3316281975316286e+02 -7.4271240172002706e-02
54 -9.3687742955109137e+00 6.2990741970756417e+01 1.8487238090605700e+02
55 1.1268678311310606e+02 -1.7912913164827566e+02 7.6217416717889748e+01
56 -4.5806154616486943e+01 -1.3684453580988600e+02 4.1676759373489766e+01
57 9.5485704227965911e+01 7.3672454441368231e+01 -6.4019152364471736e+01
58 -2.6940596532815384e+01 -9.1863734979434319e+00 -1.6497051289566816e+01
59 -6.1118963218972965e+01 1.0340128135495597e+02 8.0392569432165885e+01
60 -1.3439582130914836e+01 6.2820376074347955e+01 -1.4960914576393716e+02
61 -3.7435810911347573e+01 -1.0060262070691427e+02 -7.2129466739698870e+01
62 1.5913491338811767e+01 -7.4593609075659995e+00 2.7412825126279046e+01
63 1.3132146995609114e+02 -1.2633718643910591e+02 -5.9233334916534574e+01
64 1.0528511106781713e+02 1.1185795842149707e+02 7.6928226208764087e+01
...

232
unittest/force-styles/tests/data.cmap Normal file
View File

@ -0,0 +1,232 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
29 atoms
5 atom types
24 bonds
5 bond types
30 angles
4 angle types
31 dihedrals
5 dihedral types
2 impropers
2 improper types
5 crossterms
-6.024572 8.975428 xlo xhi
-7.692866 7.307134 ylo yhi
-8.086924 6.913076 zlo zhi
Masses
1 12.0107
2 4.00794
3 14.0067
4 15.9994
5 15.9994
Pair Coeffs # zero
1
2
3
4
5
Bond Coeffs # zero
1 1.5
2 1.1
3 1.3
4 1.2
5 1
Angle Coeffs # zero
1 110.1
2 111
3 120
4 108.5
Dihedral Coeffs # zero
1
2
3
4
5
Improper Coeffs # zero
1
2
Atoms # full
10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 0 0 0
16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 0 0 0
17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 0 0 0
1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0
21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0
25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0
26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0
27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0
28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0
29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0
Velocities
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
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
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
Bonds
1 5 1 2
2 3 1 3
3 2 3 4
4 2 3 5
5 1 3 6
6 3 6 8
7 4 6 7
8 5 8 9
9 3 8 10
10 2 10 11
11 1 10 12
12 1 10 16
13 2 12 13
14 2 12 14
15 2 12 15
16 4 16 17
17 5 18 19
18 5 18 20
19 5 21 22
20 5 21 23
21 5 24 25
22 5 24 26
23 5 27 28
24 5 27 29
Angles
1 4 2 1 3
2 4 1 3 5
3 4 1 3 4
4 4 1 3 6
5 4 4 3 5
6 2 5 3 6
7 2 4 3 6
8 3 3 6 7
9 3 3 6 8
10 3 7 6 8
11 2 6 8 9
12 2 9 8 10
13 3 6 8 10
14 2 8 10 11
15 3 8 10 16
16 2 11 10 12
17 1 12 10 16
18 1 8 10 12
19 2 11 10 16
20 2 10 12 15
21 2 10 12 14
22 2 10 12 13
23 4 13 12 15
24 4 13 12 14
25 4 14 12 15
26 4 10 16 17
27 1 19 18 20
28 1 22 21 23
29 1 25 24 26
30 1 28 27 29
Dihedrals
1 2 2 1 3 6
2 2 2 1 3 4
3 3 2 1 3 5
4 1 1 3 6 8
5 1 1 3 6 7
6 5 4 3 6 8
7 5 4 3 6 7
8 5 5 3 6 8
9 5 5 3 6 7
10 4 3 6 8 9
11 3 3 6 8 10
12 3 7 6 8 9
13 4 7 6 8 10
14 2 6 8 10 12
15 2 6 8 10 16
16 2 6 8 10 11
17 2 9 8 10 12
18 4 9 8 10 16
19 5 9 8 10 11
20 5 8 10 12 13
21 1 8 10 12 14
22 5 8 10 12 15
23 4 8 10 16 17
24 5 11 10 12 13
25 5 11 10 12 14
26 5 11 10 12 15
27 2 11 10 16 17
28 2 12 10 16 17
29 5 16 10 12 13
30 5 16 10 12 14
31 5 16 10 12 15
Impropers
1 1 6 3 8 7
2 2 8 6 10 9
CMAP
1 1 8 10 12 18 20
2 2 18 20 22 25 27
3 3 2 4 5 6 7
4 4 10 11 12 13 14
5 5 5 10 15 20 25

1
unittest/force-styles/tests/fix-timestep-efield_const.yaml
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@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Tue Aug 6 02:04:43 2024
epsilon: 2e-13
skip_tests:

1
unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 21:46:33 2024
epsilon: 2e-13
skip_tests:

1
unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 22:46:18 2024
epsilon: 2e-13
skip_tests:

1
unittest/force-styles/tests/fix-timestep-efield_region.yaml → unittest/force-styles/tests/fix-timestep-efield_region_block.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sat Aug 3 05:18:10 2024
epsilon: 2e-13
skip_tests:

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

@ -0,0 +1,82 @@
---
lammps_version: 29 Aug 2024
date_generated: Wed Oct 9 18:02:13 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
region 1 sphere 0 0 0 1
fix move all nve
fix test solute efield 0.1 0.1 0.1 region 1
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
3 0 0 0
run_pos: ! |2
1 -2.7045559775384032e-01 2.4912159905679729e+00 -1.6695851791541888e-01
2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
3 -7.0398551400789477e-01 1.2305509955830618e+00 -6.2777526944456274e-01
4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00
5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01
6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00
7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
8 1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01
9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
12 3.0063007039340053e+00 -4.9013350496963293e-01 -1.6231898107386229e+00
13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00
16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616148e-02
17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
18 2.1369701704115704e+00 3.0158507413630606e+00 -3.5179348337215015e+00
19 1.5355837136087378e+00 2.6255292355375675e+00 -4.2353987779879052e+00
20 2.7727573005678776e+00 3.6923910449610169e+00 -3.9330842459133493e+00
21 4.9040128073204299e+00 -4.0752348172957946e+00 -3.6210314709891711e+00
22 4.3582355554440841e+00 -4.2126119427287048e+00 -4.4612844196314052e+00
23 5.7439382849307599e+00 -3.5821957939275029e+00 -3.8766361295935821e+00
24 2.0689243582422630e+00 3.1513346907271012e+00 3.1550389754828800e+00
25 1.3045351331492134e+00 3.2665125705842848e+00 2.5111855257433504e+00
26 2.5809237402711274e+00 4.0117602605482832e+00 3.2212060529089896e+00
27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
1 8.1705744183262364e-03 1.6516406176274284e-02 4.7902264318912908e-03
2 5.4501493445687802e-03 5.1791699408496447e-03 -1.4372931530376594e-03
3 -8.2298292722385660e-03 -1.2926551614621379e-02 -4.0984181178163794e-03
4 -3.7699042590093549e-03 -6.5722892098813894e-03 -1.1184640360133316e-03
5 -1.1021961004346582e-02 -9.8906780939336109e-03 -2.8410737829284421e-03
6 -3.9676663166400034e-02 4.6817061464710256e-02 3.7148491979476124e-02
7 9.1033953013898601e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
8 7.9064712058855690e-03 -3.3507254552631780e-03 3.4557098492564636e-02
9 1.5644176117320919e-03 3.7365546102722177e-03 1.5047408822037646e-02
10 2.9201446820573178e-02 -2.9249578745486140e-02 -1.5018077424322538e-02
11 -4.7835961513517560e-03 -3.7481385134185202e-03 -2.3464104142290089e-03
12 2.2696451841920581e-03 -3.4774154398129452e-04 -3.0640770327796884e-03
13 2.7531740451953108e-03 5.8171061612840597e-03 -7.9467454022159748e-04
14 3.5246182371994170e-03 -5.7939995585585503e-03 -3.9478431172751327e-03
15 -1.8547943640122978e-03 -5.8554729942777769e-03 6.2938485140538701e-03
16 1.8681499973445235e-02 -1.3262466204585334e-02 -4.5638651457003243e-02
17 -1.2896269981100382e-02 9.7527665265956451e-03 3.7296535360836762e-02
18 -8.0065794848261610e-04 -8.6270473212554308e-04 -1.4483040697508777e-03
19 1.2452390836182583e-03 -2.5061097118772749e-03 7.2998631009713062e-03
20 3.5930060229597072e-03 3.6938860309252974e-03 3.2322732687893115e-03
21 -1.4689220370766539e-03 -2.7352129761527648e-04 7.0581624215243120e-04
22 -7.0694199254630382e-03 -4.2577148924878598e-03 2.8079117614252034e-04
23 6.0446963117374939e-03 -1.4000131614795382e-03 2.5819754847014320e-03
24 3.1926367902287864e-04 -9.9445664749276113e-04 1.4999996959365281e-04
25 1.3789754514814445e-04 -4.4335894884532700e-03 -8.1808136725080140e-04
26 2.0485904035217606e-03 2.7813358633835958e-03 4.3245727149206761e-03
27 4.5604120293369819e-04 -1.0305523026921102e-03 2.1188058381358391e-04
28 -6.2544520861855151e-03 1.4127711176146864e-03 -1.8429821884794260e-03
29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03
...

1
unittest/force-styles/tests/fix-timestep-efield_variable.yaml
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@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sat Aug 3 05:18:19 2024
epsilon: 2e-13
skip_tests:

1
unittest/force-styles/tests/fix-timestep-gravity.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 17 Apr 2024
tags: generated
date_generated: Fri Jun 7 18:18:25 2024
epsilon: 5e-14
skip_tests:

1
unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:15:54 2024
epsilon: 1e-12
skip_tests:

1
unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:03:14 2024
epsilon: 4e-13
skip_tests:

1
unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:03:30 2024
epsilon: 1e-12
skip_tests:

1
unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
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@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:05:01 2024
epsilon: 1e-12
skip_tests:

1
unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:05:44 2024
epsilon: 5e-14
skip_tests:

1
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:06:12 2024
epsilon: 5e-14
skip_tests:

1
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:06:24 2024
epsilon: 1e-09
skip_tests:

1
unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:11:49 2024
epsilon: 5e-14
skip_tests:

79
unittest/force-styles/tests/fix-timestep-recenter-coords.yaml Normal file
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@ -0,0 +1,79 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 12:45:25 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix nve
fix recenter
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute recenter 0.45 0.5 0.55 shift all units fraction
input_file: in.fourmol
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...

79
unittest/force-styles/tests/fix-timestep-recenter-init.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 12:45:46 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
fix nve
fix recenter
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute recenter INIT INIT INIT shift all units box
input_file: in.fourmol
natoms: 29
global_scalar: 4.868395120232176e-05
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...

79
unittest/force-styles/tests/fix-timestep-recenter-null.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 12:45:37 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix nve
fix recenter
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute recenter NULL NULL NULL shift all units lattice
input_file: in.fourmol
natoms: 29
global_scalar: 0
global_vector: ! |-
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...

0
unittest/force-styles/tests/fix-timestep-setforce_region.yaml → unittest/force-styles/tests/fix-timestep-setforce_region_block.yaml
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78
unittest/force-styles/tests/fix-timestep-setforce_region_sphere.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 29 Aug 2024
date_generated: Wed Oct 9 17:59:56 2024
epsilon: 5e-12
skip_tests:
prerequisites: ! |
atom full
fix setforce
pre_commands: ! ""
post_commands: ! |
region 1 sphere 0 0 0 1
fix move all nve
fix test solute setforce 0.0 0.0 0.0 region 1
input_file: in.fourmol
natoms: 29
global_vector: ! |-
3 0 0 0
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-spring_self_atom.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 5e-14
skip_tests: kokkos_omp
prerequisites: ! |
atom full
fix spring/self
pre_commands: ! |
variable kvar atom 10.0
post_commands: ! |
fix move all nve
fix test solute spring/self v_kvar xyz
input_file: in.fourmol
natoms: 29
global_scalar: 0.12623705370750438
run_pos: ! |2
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run_vel: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-spring_self_equal.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 5e-14
skip_tests: kokkos_omp
prerequisites: ! |
atom full
fix spring/self
pre_commands: ! |
variable kvar equal 10.0
post_commands: ! |
fix move all nve
fix test solute spring/self v_kvar xyz
input_file: in.fourmol
natoms: 29
global_scalar: 0.12623705370750438
run_pos: ! |2
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run_vel: ! |2
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...

1
unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Fri Aug 2 23:56:34 2024
epsilon: 2e-14
skip_tests:

1
unittest/force-styles/tests/fix-timestep-wall_reflect.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 17 Apr 2024
tags: generated
date_generated: Fri Jun 7 18:23:44 2024
epsilon: 4e-14
skip_tests:

56
unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml → unittest/force-styles/tests/fix-timestep-wall_region_harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Mon Aug 15 01:14:02 2022
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 12:59:45 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
@ -51,33 +51,33 @@ run_pos: ! |2
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
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...

83
unittest/force-styles/tests/fix-timestep-wall_region_lj1043.yaml Normal file
View File

@ -0,0 +1,83 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 13:00:12 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/region
pre_commands: ! |
boundary f f f
post_commands: ! |
fix move all nve
region box block EDGE EDGE EDGE EDGE EDGE EDGE
fix test solute wall/region box lj1043 1.0 1.0 2.5
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
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global_scalar: 0
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...

83
unittest/force-styles/tests/fix-timestep-wall_region_lj126.yaml Normal file
View File

@ -0,0 +1,83 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 12:59:56 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/region
pre_commands: ! |
boundary f f f
post_commands: ! |
fix move all nve
region box block EDGE EDGE EDGE EDGE EDGE EDGE
fix test solute wall/region box lj126 1.0 1.0 2.5
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
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global_scalar: 0
global_vector: ! |-
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...

83
unittest/force-styles/tests/fix-timestep-wall_region_lj93.yaml Normal file
View File

@ -0,0 +1,83 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 13:00:05 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/region
pre_commands: ! |
boundary f f f
post_commands: ! |
fix move all nve
region box block EDGE EDGE EDGE EDGE EDGE EDGE
fix test solute wall/region box lj93 1.0 1.0 2.5
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
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global_scalar: 0
global_vector: ! |-
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29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
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29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03
...

83
unittest/force-styles/tests/fix-timestep-wall_region_morse.yaml Normal file
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@ -0,0 +1,83 @@
---
lammps_version: 29 Aug 2024
date_generated: Tue Oct 1 13:00:18 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/region
pre_commands: ! |
boundary f f f
post_commands: ! |
fix move all nve
region box block EDGE EDGE EDGE EDGE EDGE EDGE
fix test solute wall/region box morse 1.0 1.0 1.5 3.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
3 0 0 0
run_pos: ! |2
1 -2.7045559775384026e-01 2.4912159905679729e+00 -1.6695851791541885e-01
2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
3 -7.0398551400789466e-01 1.2305509955830618e+00 -6.2777526944456274e-01
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6 2.4831720524855988e-01 2.8313021497871271e-01 -1.2314233331711453e+00
7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
8 1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00
16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
18 2.1369701704094664e+00 3.0158507413593139e+00 -3.5179348337135590e+00
19 1.5355837135395243e+00 2.6255292354730009e+00 -4.2353987771401354e+00
20 2.7727573003748263e+00 3.6923910441179069e+00 -3.9330842453167185e+00
21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
24 2.0689243582454213e+00 3.1513346907303501e+00 3.1550389751128463e+00
25 1.3045351331414130e+00 3.2665125705869009e+00 2.5111855257365274e+00
26 2.5809237402714267e+00 4.0117602605512728e+00 3.2212060528800821e+00
27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
1 8.1705744183262832e-03 1.6516406176274298e-02 4.7902264318913203e-03
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29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03
...

83
unittest/force-styles/tests/fix-timestep-wall_region_sphere.yaml Normal file
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@ -0,0 +1,83 @@
---
lammps_version: 29 Aug 2024
date_generated: Mon Oct 7 17:02:09 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/region
pre_commands: ! |
boundary f f f
post_commands: ! |
fix move all nve
region 1 sphere 0 0 0 10
fix test solute wall/region 1 lj93 1.0 1.0 2.5
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
3 0 0 0
run_pos: ! |2
1 -2.7045559775384026e-01 2.4912159905679729e+00 -1.6695851791541885e-01
2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
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4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00
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11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
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18 2.1369701704094664e+00 3.0158507413593139e+00 -3.5179348337135590e+00
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29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
1 8.1705744183262832e-03 1.6516406176274298e-02 4.7902264318913203e-03
2 5.4501493445687828e-03 5.1791699408496447e-03 -1.4372931530376549e-03
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8 7.9064712058855742e-03 -3.3507254552631576e-03 3.4557098492564650e-02
9 1.5644176117320932e-03 3.7365546102722212e-03 1.5047408822037651e-02
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22 -7.0694199165145140e-03 -4.2577148692717554e-03 2.8079117911323815e-04
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28 -6.2544520861855151e-03 1.4127711176146864e-03 -1.8429821884794260e-03
29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03
...

6
unittest/force-styles/tests/gauss_exp.txt Normal file
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@ -0,0 +1,6 @@
# Gaussian orbital exponents (required for fix qtpie/reaxff) taken from Table 2.2
# of Chen, J. (2009). Theory and applications of fluctuating-charge models.
# The units of the exponents are 1 / (Bohr radius)^2 .
1 0.5434 # H
2 0.2069 # C
3 0.2240 # O

33
unittest/force-styles/tests/in.cmap Normal file
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@ -0,0 +1,33 @@
variable newton_pair index on
variable newton_bond index on
variable bond_factor index 0.10
variable angle_factor index 0.25
variable dihedral_factor index 0.50
variable units index real
variable input_dir index .
variable data_file index ${input_dir}/data.cmap
variable pair_style index 'zero 8.0'
variable bond_style index zero
variable angle_style index zero
variable dihedral_style index zero
variable improper_style index zero
variable t_target index 100.0
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.1
newton ${newton_pair} ${newton_bond}
special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
fix cmap all cmap charmm36.cmap
fix_modify cmap energy yes
read_data ${data_file} fix cmap crossterm CMAP