restore correct formatting to meam_force.cpp and port changes to KOKKOS
This commit is contained in:
Axel Kohlmeyer
@ -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
|
||||
...
|
||||
|
||||
Reference in New Issue
Block a user