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Merge branch 'develop' into general-triclinic

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This commit is contained in:
Axel Kohlmeyer
2024-03-08 21:32:01 -05:00
parent 835b65b644 bd99c2d661
commit 01d412bdbf
444 changed files with 10212 additions and 3787 deletions
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138
unittest/force-styles/tests/atomic-pair-meam_ms.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 22 Dec 2022
lammps_version: 7 Feb 2024
tags: slow
date_generated: Thu Jan 26 15:27:03 2023
date_generated: Wed Feb 28 17:07:42 2024
epsilon: 2.5e-12
skip_tests:
prerequisites: ! |
@ -20,75 +20,75 @@ natoms: 32
init_vdwl: 785.6030480758675
init_coul: 0
init_stress: ! |2-
3.3502530994900699e+03 3.6405858278699407e+03 3.6349804214165547e+03 -3.1609283411508039e+02 -7.9448207656135153e+01 -1.9854140603340727e+02
3.3484562777721521e+03 3.6420237714822438e+03 3.6353392995221716e+03 -3.1708756217128752e+02 -7.7972133915567312e+01 -1.9763732315997078e+02
init_forces: ! |2
1 1.2872255079741514e+01 -7.5031848810810864e-01 4.5969595156096510e+01
2 -3.9028679722038632e+01 -1.5647800180326567e+02 -1.6643992152928173e+00
3 -6.1521549955194672e+01 2.6970968316419874e+02 -9.6866430262650326e+01
4 3.1462579880342336e+01 4.0240291291218455e+01 1.1654869213327775e+01
5 1.4859248182951113e+01 -3.4132880749392825e+01 6.7430378007130244e+01
6 6.4609571260694096e+00 -3.8973222482916441e+01 -2.8510000379627442e+01
7 7.8114612113500250e+00 -1.0421431668544374e+01 -4.2887607385766536e+01
8 -4.8934215863351795e+01 -6.3567347969802590e-01 1.1845972792272754e+02
9 9.4089549606898402e+01 -7.4342942103394511e+00 2.5331198575951383e+01
10 1.5130369934140692e+01 -5.9245630928969938e+01 -6.7469126603400198e+01
11 -2.5176547213746847e+01 1.1577205529172168e+02 -2.2897457133540517e+01
12 6.2237686199502349e+01 2.0501996047945163e+01 -2.8805091517252826e+01
13 -5.9438589221526925e+01 3.0453092653824072e+01 -1.9919245831196157e+01
14 6.9128305482543766e+01 -7.7400771634148342e+01 3.3376079908119145e+01
15 -4.9671207786831857e+01 -4.9520814527298228e+01 8.4325181097614305e+01
16 -1.1782591146017666e+01 -3.2478963020209051e+01 1.5503663677714293e+01
17 9.0881787245915220e+00 6.2377477671714963e+01 -4.0411006180232363e+01
18 -4.2285082775720454e+01 2.4883979527636967e+01 -4.4858149086530510e+00
19 -8.0259798420493979e+01 9.6356660229207137e+01 6.0543230952477984e+01
20 8.0924547938759346e+01 7.1034504027236025e+01 -7.1958482512489610e+01
21 1.0833434220705425e+02 -1.5973910256481020e+02 -2.5432700070393153e+01
22 -2.3754601906353900e+00 5.2216955012971823e+01 4.7112051341131576e+00
23 -2.7227169255996543e+01 8.1968603165764222e+01 4.6535834898716878e+01
24 -2.9230758067555616e+01 6.5909555829367733e+01 -2.8250697734131258e+01
25 -5.1310041582953993e+01 -3.0895272949222822e+01 -5.4271286813003794e+00
26 3.9605941911194620e+01 -5.5919050176828883e+01 -1.0209061328106253e+01
27 8.2934427989660890e+01 6.1956200199325636e+01 5.0072108788590960e+01
28 -7.8572755094413296e+01 -3.9613391730681300e+01 -2.6183413623428891e+00
29 6.9475725072041925e+01 -6.0535433603583563e+01 -1.4566536349135829e+01
30 -2.4347184151182930e+01 -1.9359391333689970e+02 -2.6718379302915952e+01
31 7.7351971629808688e+01 -7.0102650745312999e+01 -5.4615048867524763e+01
32 -1.5060591772899014e+02 8.4489763988097266e+01 2.9799482293372058e+01
run_vdwl: 682.3107192428497
1 1.2671882952049245e+01 -1.3853231851077510e+00 4.5439363666101173e+01
2 -3.8831765890428208e+01 -1.5598031052421931e+02 -1.8130309648194238e+00
3 -6.1494363653409785e+01 2.6941705868913857e+02 -9.6911726427029521e+01
4 3.1464910628044116e+01 4.0207585968399570e+01 1.2103864047414767e+01
5 1.4903052489944621e+01 -3.4527783082194034e+01 6.6654211762662953e+01
6 5.5548661222686047e+00 -3.9623462470037410e+01 -2.8613497963820279e+01
7 8.0397023763303324e+00 -1.0757727989654303e+01 -4.3166301457121655e+01
8 -4.7852982145265067e+01 -4.5739689932561944e-02 1.1843318640063390e+02
9 9.3964008212392528e+01 -7.2172885595082938e+00 2.5433781685526100e+01
10 1.5271997609830436e+01 -5.8803169091726673e+01 -6.7108575386479288e+01
11 -2.5045971665663821e+01 1.1625946130045016e+02 -2.3085965300813825e+01
12 6.2629055188396414e+01 2.0611095490210126e+01 -2.8436306261149859e+01
13 -5.9236259945824884e+01 3.0240277910808498e+01 -1.9273929877935466e+01
14 6.8663923609350405e+01 -7.7397309055975725e+01 3.3069829655105920e+01
15 -4.9647288254699909e+01 -4.9489231564386692e+01 8.4478943742851953e+01
16 -1.2170657087644635e+01 -3.2040178726180827e+01 1.4894301261010035e+01
17 8.8923416811864868e+00 6.2137744083574610e+01 -4.0135012964265592e+01
18 -4.1397401572483183e+01 2.5783976616022077e+01 -4.0437450156810772e+00
19 -7.9531558557888033e+01 9.6620429213911947e+01 6.0896893032878161e+01
20 8.1086619135335383e+01 7.0912440236148569e+01 -7.1683775489576050e+01
21 1.0782008087175012e+02 -1.5990396045249986e+02 -2.5346325379258598e+01
22 -2.2473039860970294e+00 5.2408111378634587e+01 4.9048274485706003e+00
23 -2.7403676909994125e+01 8.1791101929225192e+01 4.6914817444621839e+01
24 -3.0326733771468501e+01 6.5019994519315844e+01 -2.8273999335586893e+01
25 -5.1399449796211421e+01 -3.1235356363355280e+01 -5.1117557575884405e+00
26 3.9830854256806596e+01 -5.5977510234235112e+01 -1.0703040355620866e+01
27 8.2947330460814442e+01 6.2103713508335836e+01 5.0160761445057645e+01
28 -7.8724584730369727e+01 -3.9670230601217270e+01 -2.7333809658021124e+00
29 6.8825650256056235e+01 -6.1113096673842620e+01 -1.5031235234703393e+01
30 -2.4157792055811530e+01 -1.9333002107500442e+02 -2.6525581060126832e+01
31 7.7150429127214139e+01 -6.9426709034866391e+01 -5.5252913067136127e+01
32 -1.5024891495451018e+02 8.4411417529769210e+01 2.9865316672080176e+01
run_vdwl: 682.3135170292994
run_coul: 0
run_stress: ! |2-
3.2247564044913129e+03 3.3749506031067485e+03 3.3223794967215117e+03 -2.8460979167554797e+02 -7.2614457076660575e+00 -3.1510685747732862e+02
3.2220423802202231e+03 3.3749844973876429e+03 3.3217643573058244e+03 -2.8493376779188281e+02 -5.1850956493150733e+00 -3.1548413267512802e+02
run_forces: ! |2
1 -1.2037185973996296e+01 -2.5090364403764944e+01 1.4014184973113366e+01
2 -3.7365848425239264e+01 -1.5871199357658887e+02 3.7846333470446991e+00
3 -3.2057228694304293e+01 2.5316344962361612e+02 -6.0679585186816752e+01
4 2.9086197614116237e+01 4.8267528016068823e+01 4.3387429619749920e+00
5 -1.1672554618399744e+01 -2.6840760926124332e+01 4.9694308545223279e+01
6 1.1892092913978592e+01 -4.9360840569608243e+01 -2.3083171938147949e+01
7 2.1084251901459215e+01 -4.8251731643401072e+00 -3.8474871193885967e+01
8 -5.7775944085787714e+01 1.3522956442661442e+01 1.1661345819661486e+02
9 7.2926105059437930e+01 4.8686056096860133e+00 2.3817134806042311e+01
10 1.7307367990304396e+01 -3.0865570121704572e+01 -1.2314307646704794e+01
11 -1.1341297645054201e+01 9.1441145595173211e+01 -2.1806407500802493e+01
12 4.0645024127126625e+01 1.2207243511090397e+01 -2.6757649464936929e+01
13 -5.2283270287937697e+01 3.4023912643812679e+01 -1.9030352703627774e+01
14 8.4403128243303399e+01 -9.3773678297574406e+01 1.6481720093363641e+01
15 -4.2790833192154764e+01 -4.3242943642279130e+01 7.1075696811865868e+01
16 -1.5041912007490836e+01 -3.3544044565611586e+01 2.4823109532967212e+01
17 -9.6413207346836316e-01 4.5826021602656141e+01 -3.9155163702194102e+01
18 -2.0337015515785971e+01 7.2815285567550134e+00 -8.2049879725129813e+00
19 -6.4105384732081120e+01 1.1564665740933788e+02 2.4163791756721466e+01
20 8.5723654185276146e+01 8.3354105531647818e+01 -6.6380939444134356e+01
21 7.2614253221132458e+01 -1.0858997173537107e+02 -9.7505297776024449e+00
22 -7.0420361713052930e+00 5.3431098224890221e+01 3.3089063930822551e+00
23 -2.6591358240682062e+01 5.7408565880721866e+01 2.7437106471305679e+01
24 -4.1792038450554799e+01 5.1730557789864775e+01 -4.0814677464080816e+01
25 -4.1432062506590214e+01 -2.5839213423062226e+01 4.2240164846210408e+00
26 4.7210066329871566e+01 -5.2462761136081880e+01 -7.3222050314410501e+00
27 7.1880187551772764e+01 6.4264938765955392e+01 4.3600944370341068e+01
28 -8.4540787660053340e+01 -3.5402262816619938e+01 -1.8100280797937039e+01
29 6.9538301274653790e+01 -6.3441028093040622e+01 -1.4636386232064458e+01
30 -1.0347208112535196e+01 -1.7647584813608077e+02 7.2581082578181517e+00
31 5.5139777976761025e+01 -4.2081916983382541e+01 -4.6602437208067727e+01
32 -1.0993230999577290e+02 3.4110056387297462e+01 1.8478090262857769e+01
1 -1.2080548564836072e+01 -2.5477429439416710e+01 1.3806658731417755e+01
2 -3.7225520761818601e+01 -1.5818788485602025e+02 3.6451090218322113e+00
3 -3.2025464407673795e+01 2.5325620480420051e+02 -6.1031861941385266e+01
4 2.8988993769053742e+01 4.8033753615324457e+01 4.5694168356438283e+00
5 -1.2111374313827447e+01 -2.6961881177725004e+01 4.9632634513889542e+01
6 1.1311954816991424e+01 -5.0058087854226159e+01 -2.3204914001781273e+01
7 2.1516323786702536e+01 -5.0655040143290933e+00 -3.8825663342733620e+01
8 -5.6894831060887554e+01 1.3949056084318798e+01 1.1660108213204735e+02
9 7.2998009821741320e+01 4.8416842517465923e+00 2.3999831954683799e+01
10 1.7317912093622368e+01 -3.0947927635823405e+01 -1.2110169744224052e+01
11 -1.1067246227356863e+01 9.1960655066099605e+01 -2.2189177432965508e+01
12 4.1022329509360503e+01 1.2454231845197597e+01 -2.6395875385015671e+01
13 -5.2111607038923381e+01 3.3882585667855231e+01 -1.8629522935187623e+01
14 8.4036225281616041e+01 -9.3803437140562750e+01 1.6331247969198998e+01
15 -4.2720657484421395e+01 -4.3226247350447558e+01 7.1228336312410107e+01
16 -1.5337511847731712e+01 -3.3391288191194008e+01 2.4548585347623519e+01
17 -1.1747625966656585e+00 4.5776133215622977e+01 -3.9163692487889747e+01
18 -1.9491081233389249e+01 8.1566249764824512e+00 -7.8409414667475472e+00
19 -6.3157066638040050e+01 1.1562375461943864e+02 2.4100335394819872e+01
20 8.5633177613771736e+01 8.3249649056120163e+01 -6.5949837133210536e+01
21 7.2627995354135379e+01 -1.0905523323056843e+02 -9.7050849900191878e+00
22 -6.9254927960387569e+00 5.3565487765173124e+01 3.5264724633499451e+00
23 -2.6913648610060896e+01 5.7376365847813567e+01 2.7795031305112104e+01
24 -4.2988718884544781e+01 5.0965555337988739e+01 -4.0879720794423847e+01
25 -4.1545681275179334e+01 -2.6070548274497312e+01 4.6030493990981363e+00
26 4.7343706717511481e+01 -5.2491830895913587e+01 -7.5334343348923181e+00
27 7.1967929368447670e+01 6.4565679128450881e+01 4.3787238332434981e+01
28 -8.4353146891369605e+01 -3.5766877650630498e+01 -1.8194167121606220e+01
29 6.8890904369057438e+01 -6.3904080920499425e+01 -1.5203579536664831e+01
30 -1.0556200802502623e+01 -1.7613156919674918e+02 7.5443620074181723e+00
31 5.4944350533734486e+01 -4.1411243100978645e+01 -4.7232700660537759e+01
32 -1.0991925160047839e+02 3.4293649647748623e+01 1.8370951588304823e+01
...

1
unittest/force-styles/tests/in.conp
View File

@ -22,3 +22,4 @@ angle_coeff *
group bot type 1
group top type 2
group ele type 1 2

183
unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 23 Jun 2022
date_generated: Wed Sep 21 13:52:53 2022
lammps_version: 7 Feb 2024
date_generated: Mon Mar 4 09:44:30 2024
epsilon: 1e-12
skip_tests: gpu kokkos_omp omp
prerequisites: ! |
@ -16,6 +16,7 @@ post_commands: ! |
kspace_modify gewald 0.23118
kspace_modify slab ew2d
fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
fix fxforce ele setforce 0 0 0
input_file: in.conp
pair_style: coul/long 15.0
pair_coeff: ! |
@ -27,97 +28,97 @@ init_coul: 2.215589572896434
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 2.0780648532795694e-04 1.9949672015209204e-03 3.1005914149473996e+00
2 -1.6777235182686288e-02 2.1481432256290419e-03 3.0881659196467988e+00
3 6.0082164895554737e-04 5.1573260226633801e-03 3.1029192412328555e+00
4 -1.6728974802490675e-02 6.1174723156886242e-03 3.0909324782862346e+00
5 4.2029366155132378e-02 -2.3455526736195693e-03 -1.5659617577954634e+00
6 5.5635790919204904e-02 -2.4542947062522369e-03 -1.5693827709331334e+00
7 4.2014920784252008e-02 -7.5287470219125008e-04 -1.5671265392163820e+00
8 5.5808767852333470e-02 -9.9105389808573120e-04 -1.5707104957299389e+00
9 -5.0959878750421551e-02 -2.3630298689785601e-03 -1.5769250181497101e+00
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11 -5.1236396351794389e-02 -4.9531100598979201e-04 -1.5779995894034005e+00
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13 -1.1437102611353016e-03 -4.6454866413029015e-05 5.4282837980149448e-03
14 2.3914999373115431e-03 -1.6478680244651469e-04 2.9802178734319239e-02
15 3.9287193302652786e-05 -2.5715673267285659e-05 2.8944525105129479e-03
16 2.0458480716482328e-03 -1.2119161321908735e-04 3.3689550843809452e-02
17 -2.7146073277767471e-03 -8.2376243258224663e-04 2.6564130941474612e-02
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19 3.0143371860819995e-04 -8.6218593339583785e-04 2.6284521141350669e-02
20 1.1542435168435056e-03 -2.7252318260838826e-04 3.4237916528138110e-02
21 -1.2350056952573553e-03 4.8655691135364269e-04 5.9284283442393631e-03
22 2.3656743884722890e-03 9.6575340844312705e-04 2.9811074931784823e-02
23 4.6754986244969657e-05 3.0149464050350903e-04 3.4630785686112129e-03
24 2.0301227080749633e-03 6.3879578068684812e-04 3.3653437189053413e-02
25 -2.3656211013513076e-03 -8.0454594828768334e-04 2.8476980555362911e-02
26 1.1566723797447039e-03 -3.9614599888570504e-04 3.2873323713155905e-02
27 2.8784994028036400e-04 -8.3661697184444898e-04 2.8317655886021253e-02
28 9.3882364605486020e-04 -2.3327601777843495e-04 3.4334676606415648e-02
29 -4.7969977052124917e-04 -1.2933334305373028e-04 -1.2336987392568071e-02
30 6.4733118786851766e-05 -1.3190918849005797e-04 -1.2737933567178844e-02
31 2.4269094157913586e-04 -1.3093943526788584e-04 -1.2136133260085013e-02
32 1.7452552740941527e-04 -1.1792779046242341e-04 -1.4181538324619835e-02
33 -3.8366266481516803e-04 -7.1061854758754556e-05 -1.3699106365426135e-02
34 2.8849004082563746e-05 -5.7838605310673531e-05 -1.3764181266896890e-02
35 2.2648059665862587e-04 -7.2851385190891320e-05 -1.3537361892926607e-02
36 1.2929221129083645e-04 -4.2862960950045859e-05 -1.4926105930886896e-02
37 -4.7698025941707008e-04 2.9971529466656788e-04 -1.2393604822896313e-02
38 6.4231095731188766e-05 2.7548977518460050e-04 -1.2789498345723021e-02
39 2.4169204779864826e-04 3.0552093685810269e-04 -1.2193908285665961e-02
40 1.7324998349441456e-04 2.2898000918153004e-04 -1.4225267020837207e-02
41 -3.4345772150395188e-04 -9.8012060153887415e-05 -1.4482722052972283e-02
42 2.0345466940577010e-05 -8.5250083485342566e-05 -1.4497101004472062e-02
43 2.0917627239292995e-04 -1.0051271468149899e-04 -1.4335313646556430e-02
44 1.1456796622437295e-04 -6.7553675788598551e-05 -1.5543196158604005e-02
1 2.0780648532797705e-04 1.9949672015210172e-03 3.1005914149473988e+00
2 -1.6777235182686239e-02 2.1481432256291962e-03 3.0881659196467979e+00
3 6.0082164895566240e-04 5.1573260226632518e-03 3.1029192412328550e+00
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...

185
unittest/force-styles/tests/kspace-pppm_conp_charge.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 23 Jun 2022
date_generated: Wed Sep 21 13:52:39 2022
lammps_version: 7 Feb 2024
date_generated: Mon Mar 4 09:44:31 2024
epsilon: 3e-12
skip_tests: gpu kokkos_omp omp
prerequisites: ! |
@ -16,6 +16,7 @@ post_commands: ! |
kspace_modify gewald 0.23118
kspace_modify slab 3.0
fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
fix fxforce ele setforce 0 0 0
input_file: in.conp
pair_style: coul/long 15.0
pair_coeff: ! |
@ -23,101 +24,101 @@ pair_coeff: ! |
extract: ! ""
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...

125
unittest/force-styles/tests/manybody-pair-rebomos.yaml Normal file
View File

@ -0,0 +1,125 @@
---
lammps_version: 7 Feb 2024
tags: slow
date_generated: Thu Feb 22 09:08:59 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
pair rebomos
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.airebo
pair_style: rebomos
pair_coeff: ! |
* * MoS.rebomos Mo S
extract: ! ""
natoms: 48
init_vdwl: 3158.017726833385
init_coul: 0
init_stress: ! |2-
6.8398718310371441e+03 6.7325636075141883e+03 6.1154248388685965e+03 -3.2850057579078185e+02 -6.6397329123828470e+01 -3.4208234997867203e+02
init_forces: ! |2
1 -3.7681565852737293e+00 2.4378308384489483e+02 -2.6969740060923279e+01
2 2.6266038011491645e+02 -2.0681295165426090e+02 -1.9964225279104706e+01
3 -2.5778010496370018e+02 -2.3678496612327552e+02 4.3829487525746238e+01
4 -1.0244959408607365e+01 -2.6794342328905179e+02 -2.6250177085935768e+01
5 2.2561151172717553e+02 2.0458598509633319e+02 -4.2183143539914880e+01
6 -2.4766208404861507e+02 1.8231884233051196e+02 1.2358374858464346e+01
7 -2.8974107341390795e+01 1.1031227139363692e+02 -1.2014739688866064e+02
8 2.1125868843851663e+02 -2.8863731327540540e+02 1.6869558243398984e+01
9 -3.1045083889038222e+02 -1.7569259168198960e+02 7.9653354234911163e+01
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run_vdwl: 838.005031679853
run_coul: 0
run_stress: ! |2-
2.0454406617512559e+03 2.1642975706136021e+03 3.2875013790709349e+03 2.4615001869678809e+02 9.3532964794023911e+01 -1.6795786485689854e+02
run_forces: ! |2
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6 8.4308572792324540e+01 -2.3503352214725012e+01 5.0539884405443850e+01
7 -1.1497740491253731e+01 -6.4938790153209212e+01 3.8948855627091397e+01
8 -4.2897157525993697e+00 -3.3530261299383611e+01 9.5574489119024229e+00
9 4.8767710902858741e-01 -3.5176606358955858e+00 -1.4806227207057554e-01
10 -1.4766722110672411e+01 2.3818988804615220e+01 -5.3134339246512809e+01
11 -1.3935431402422819e+02 -1.5665571900752980e+02 -3.7627334252485582e+01
12 7.7074185304589484e+00 -1.2031768398608595e+01 1.8274050209872662e+01
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...