Merge branch 'lammps:develop' into alphataubio-kokkos-fixes
This commit is contained in:
alphataubio
94
unittest/force-styles/tests/atomic-pair-meam_2nn.yaml
Normal file
94
unittest/force-styles/tests/atomic-pair-meam_2nn.yaml
Normal file
@ -0,0 +1,94 @@
|
||||
---
|
||||
lammps_version: 27 Jun 2024
|
||||
tags: slow
|
||||
date_generated: Mon Aug 12 23:46:29 2024
|
||||
epsilon: 7.5e-12
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair meam
|
||||
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.metal
|
||||
pair_style: meam
|
||||
pair_coeff: ! |
|
||||
* * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Al Fe
|
||||
extract: ! |
|
||||
scale 2
|
||||
natoms: 32
|
||||
init_vdwl: -107.8522149524573
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.2463236806083357e+02 1.1490760469914052e+02 1.1210986693967126e+02 4.5246703121600254e+00 1.5804990408656899e-01 -1.0693137368246819e+00
|
||||
init_forces: ! |2
|
||||
1 1.2075570172666517e+00 2.5197974317501539e+00 -1.1088011670080028e-01
|
||||
2 -3.3640367719428432e-01 -1.3590821195539500e+00 1.1852344345133097e+00
|
||||
3 -6.2806484546469510e-01 3.5552480351430327e+00 -8.6421390688238175e-01
|
||||
4 4.7711098978942779e-01 -3.4532546721455060e-02 -1.0749843970666426e+00
|
||||
5 4.3030664720301770e-01 5.1385242342775950e+00 8.2781327426872553e-01
|
||||
6 1.3194251358883464e+00 1.8639650645916612e+00 -5.6832606883092055e-03
|
||||
7 -2.3101654115192791e+00 2.5604433342094270e+00 -7.2965336827545177e-02
|
||||
8 -1.8813107076039852e+00 -1.2147517281060345e+00 9.1262468920677720e-01
|
||||
9 -9.2706604883232924e-01 -2.1158693513637439e+00 -1.3343286591119883e+00
|
||||
10 -1.2821535869049376e+00 -3.0144489221384694e+00 -3.5351352564615675e+00
|
||||
11 -1.1335834282333026e+00 -3.5120338530097337e+00 2.0722646325441860e+00
|
||||
12 6.4102096458389779e-01 -3.1447615079722784e+00 2.8312043748924653e-01
|
||||
13 4.8280521904552287e-01 4.1076155220214972e-01 -9.1798823388030248e-01
|
||||
14 5.2653610661583794e-01 -6.2290703152681082e-01 1.7010115724137842e+00
|
||||
15 -7.3641720930753107e-01 5.2449888785562826e-01 -5.7457875359317656e-01
|
||||
16 4.8060957088965059e+00 -2.9601876033250800e+00 1.1513035413632531e+00
|
||||
17 1.5694265313688991e+00 3.9656667881189716e+00 8.0446307564172925e-01
|
||||
18 -3.3186946470767591e+00 -8.6416688843237033e-01 -1.6953623479817574e+00
|
||||
19 -3.1787673821310061e+00 -1.7128622766062167e+00 7.7068620510115116e-01
|
||||
20 4.1206254122568498e-01 5.5320100762335822e-01 -1.0482557707854925e+00
|
||||
21 3.6799553509965177e+00 3.0633923824191367e+00 8.3540419264329346e-01
|
||||
22 1.5509924103292916e-01 -1.5860895423323973e+00 -5.2078426108068854e-01
|
||||
23 1.6690346472590076e+00 3.0244758709213864e+00 -2.6993164884520335e+00
|
||||
24 2.7830638197025031e+00 2.1704432957797124e+00 1.5951786296349422e+00
|
||||
25 1.1508577091031484e+00 1.5739606526872121e-01 -9.6724308968747430e-01
|
||||
26 -2.4314196195337345e+00 -3.4972804822539008e+00 3.8662445702731656e+00
|
||||
27 4.5531493691138225e-01 -1.5956356316240030e+00 -7.4218682495610788e-01
|
||||
28 4.4529948322420981e-01 1.2688271559426214e+00 1.6734044826622807e+00
|
||||
29 1.2911541277019456e+00 2.3661170344126576e+00 2.8686172020066049e-02
|
||||
30 -9.9889060576019295e-01 -4.6769358116081083e-01 -1.7331648652075726e+00
|
||||
31 -5.8657575753077518e-01 -3.0113072080749070e+00 1.5141156316363609e+00
|
||||
32 -3.7526132507226246e+00 -2.4291478663140555e+00 -1.3244839720484307e+00
|
||||
run_vdwl: -107.86391929010357
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.2460641049604875e+02 1.1489405545508679e+02 1.1208055821712979e+02 4.5163937877216895e+00 1.5653915791901030e-01 -1.0648087528149703e+00
|
||||
run_forces: ! |2
|
||||
1 1.1982098120356077e+00 2.5189328855072604e+00 -1.1287702452749815e-01
|
||||
2 -3.3687377087795833e-01 -1.3586209740811037e+00 1.1846521390335771e+00
|
||||
3 -6.2753830023054646e-01 3.5498286732562088e+00 -8.6687524917664438e-01
|
||||
4 4.7826567877044829e-01 -3.4121646796145377e-02 -1.0736928010657518e+00
|
||||
5 4.2811167601152211e-01 5.1314869297038621e+00 8.3060267964198453e-01
|
||||
6 1.3208187793397210e+00 1.8625472163098040e+00 -7.4819094990931792e-03
|
||||
7 -2.3094312610266461e+00 2.5633891705072460e+00 -7.6399655653619072e-02
|
||||
8 -1.8837407578170451e+00 -1.2156052045450962e+00 9.1286334428885407e-01
|
||||
9 -9.2471341949015073e-01 -2.1184369065447348e+00 -1.3364985140770174e+00
|
||||
10 -1.2721630503503110e+00 -3.0114962329744257e+00 -3.5263496371870358e+00
|
||||
11 -1.1318567093029339e+00 -3.5131937929878601e+00 2.0685184872229150e+00
|
||||
12 6.4283915487501542e-01 -3.1426999031486584e+00 2.8276405878848243e-01
|
||||
13 4.8147178381451605e-01 4.0909344645359752e-01 -9.1491947204999780e-01
|
||||
14 5.2717854675953901e-01 -6.1739345398595136e-01 1.6974867980998318e+00
|
||||
15 -7.3576171999402440e-01 5.2489698626317516e-01 -5.7379291089028683e-01
|
||||
16 4.7935839321755500e+00 -2.9564377955739980e+00 1.1474171610401691e+00
|
||||
17 1.5710240367830319e+00 3.9643450325630152e+00 8.0512925186266537e-01
|
||||
18 -3.3181837050932246e+00 -8.6170982332414536e-01 -1.6970394219132037e+00
|
||||
19 -3.1767253119645460e+00 -1.7127744387001036e+00 7.6855380453281508e-01
|
||||
20 4.1060102803733067e-01 5.5359035731950390e-01 -1.0479411326306367e+00
|
||||
21 3.6756962936149260e+00 3.0553305228004728e+00 8.3488981594478473e-01
|
||||
22 1.5767159306162337e-01 -1.5836157386417897e+00 -5.1851130094038789e-01
|
||||
23 1.6744622235966600e+00 3.0245852385275738e+00 -2.6903790641330296e+00
|
||||
24 2.7816283497560637e+00 2.1691013258915732e+00 1.5966190075740303e+00
|
||||
25 1.1516228298127233e+00 1.5822163881139706e-01 -9.6685328121235659e-01
|
||||
26 -2.4248886427889236e+00 -3.4895861283958003e+00 3.8642894795477014e+00
|
||||
27 4.5573198082914618e-01 -1.5947345127964880e+00 -7.4500594054811942e-01
|
||||
28 4.4593808568247761e-01 1.2697079835157221e+00 1.6721660405011940e+00
|
||||
29 1.2888412883019529e+00 2.3653376970915940e+00 3.1784610920160050e-02
|
||||
30 -9.9801461169527850e-01 -4.6739204892503866e-01 -1.7314911367261039e+00
|
||||
31 -5.8942505089994013e-01 -3.0120820634848813e+00 1.5135338593175718e+00
|
||||
32 -3.7543807617263241e+00 -2.4304944396157859e+00 -1.3251620860859517e+00
|
||||
...
|
||||
158
unittest/force-styles/tests/manybody-pair-meam_2nn.yaml
Normal file
158
unittest/force-styles/tests/manybody-pair-meam_2nn.yaml
Normal file
@ -0,0 +1,158 @@
|
||||
---
|
||||
lammps_version: 27 Jun 2024
|
||||
tags:
|
||||
date_generated: Mon Aug 12 23:46:30 2024
|
||||
epsilon: 1e-10
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair meam
|
||||
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.manybody
|
||||
pair_style: meam
|
||||
pair_coeff: ! |
|
||||
* * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Mo Co Ni V Fe Al Al Cr
|
||||
extract: ! |
|
||||
scale 2
|
||||
natoms: 64
|
||||
init_vdwl: -171.6598108945207
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.5000244906093522e+02 1.4784843433112908e+02 1.8878670411728504e+02 -8.0067412186590516e+01 4.9436569287006911e+01 -6.3087814983498935e+00
|
||||
init_forces: ! |2
|
||||
1 -7.1478062494427608e+00 8.9470631373989686e+00 1.2867076958451909e+01
|
||||
2 -2.4212649493151468e+00 -9.6728792684791065e-01 -3.3304329963633963e+00
|
||||
3 6.4848908706964559e-01 -3.0922904703144066e-01 -1.2907971225248811e+00
|
||||
4 -5.6196991461628514e+00 7.1359699271239716e+00 9.0972001100265203e+00
|
||||
5 -1.6195236884746755e-01 3.9199449957842525e-02 -6.2883860122844171e-01
|
||||
6 -1.5805790911218078e+00 4.4492239034421193e+00 -2.0398891620744237e+00
|
||||
7 -3.8798221590432125e-01 -1.6545871333896967e+00 9.0324680518469669e-01
|
||||
8 7.9363816055289904e-01 6.1824005482731988e-02 -1.6309845411647025e-01
|
||||
9 -2.2954942065869219e+00 -7.9024873733503611e+00 -3.8191534736978525e+00
|
||||
10 -1.7993666410176701e+00 -3.9011465984634430e-01 -5.7869053315792431e+00
|
||||
11 1.2215654397550209e+00 -1.9370045833863268e+00 4.4048146287686379e-01
|
||||
12 -3.4292676729601550e+00 2.2733881756133276e+00 2.9392529088566115e+00
|
||||
13 4.5115278000799872e+00 6.6981319436890248e+00 4.9899159082724438e+00
|
||||
14 -5.9773130776866932e+00 8.2557215198071852e+00 -5.2407868913628617e+00
|
||||
15 -1.2027583728097232e+01 1.3022892568361190e+01 -1.5743562165049745e+01
|
||||
16 -6.0763429695166087e+00 -6.4700120430132362e+00 7.8723845263304844e+00
|
||||
17 4.7461818315219615e+00 7.2302450160421889e+00 -7.1645864402130810e+00
|
||||
18 -1.2006934037682315e+00 1.5747953628762406e+00 3.0746356656855400e-01
|
||||
19 -8.2267447167560248e-01 -1.8948255375154346e+00 -2.0644747973250368e+00
|
||||
20 -8.3641381932677703e+00 8.3156413660247903e+00 9.4554276133774291e+00
|
||||
21 2.1118140016295754e+00 1.0561827448202914e+00 -1.2268263317226191e-02
|
||||
22 -1.3597168647428347e+01 1.1689442133622299e+01 -1.5081510933867492e+01
|
||||
23 5.7470185446091915e-01 2.2533886904750862e+00 -1.5167484918069787e-01
|
||||
24 5.6537153879688118e-01 -4.9250695521262944e-01 1.0194056516804058e+00
|
||||
25 1.1176322749567416e+00 -2.5922087196599990e+00 7.2933671986944804e+00
|
||||
26 -5.7844708519961341e-01 1.7598945696608131e-01 -2.4732114752503931e-01
|
||||
27 1.4346566000770689e+00 -1.6637820012674229e-01 -7.1397620578881038e-01
|
||||
28 -1.9785045508166956e+00 3.9212428764563784e-01 1.5888384587634231e+01
|
||||
29 -1.1095973727391237e+00 9.0621514884138865e-01 -1.0181359621613952e+00
|
||||
30 -3.6953630084534685e+00 2.9356058686478623e+00 -3.3200607026175493e+00
|
||||
31 -3.5618178236777709e+00 2.9114366912742460e+00 -4.8416747420203157e+00
|
||||
32 -1.0703281880135609e+00 -1.5360815098054366e+00 7.5267703261299868e-01
|
||||
33 1.5184402897993658e+01 -1.2701610267365300e+01 1.7424804353753583e+01
|
||||
34 -4.1192353954536437e-01 5.8745054971033006e-01 -8.2976974741830423e-01
|
||||
35 1.3054479188427639e+00 -1.5927505416628623e-01 -1.2710780170161512e-01
|
||||
36 2.7248190035725308e+00 -2.2043789700568239e+00 5.8013602072515491e+00
|
||||
37 -9.1462209213424406e-01 8.0854296376822021e-01 -1.4785090160387857e+00
|
||||
38 1.9542033359812513e-01 -7.5295933226541456e-01 -1.9091095301836998e+00
|
||||
39 3.8018260071019760e+00 -4.6603401077846938e+00 -1.0628697024648432e+01
|
||||
40 1.9067027162571921e+00 -1.1752006196356417e+00 -1.0252979984098372e+00
|
||||
41 -8.3754676014344664e-01 -1.2153428434650497e+00 1.1188558500842400e+00
|
||||
42 -3.8933658846549819e+00 -2.2152395496573902e+00 -2.5602126289490967e+00
|
||||
43 -6.8854047024894760e-01 -2.9319214924354333e+00 -1.4631791261633504e+00
|
||||
44 8.5218477982593477e+00 -6.8810090921457290e+00 1.0187290735115324e+01
|
||||
45 -3.0924071537246300e-01 9.1220533597528664e-01 -1.2346580841779158e+00
|
||||
46 7.5746414213522040e-01 -1.8742046752551333e+00 1.9277474955397174e+00
|
||||
47 2.9366718645633076e+00 -9.8575609933154573e-01 -2.7043416310644499e+00
|
||||
48 4.9725672512275743e-01 -3.3956354220228357e-02 -6.1911879885571830e-01
|
||||
49 -5.4150794645243776e+00 -1.4450638682187991e+01 -5.9938360420574543e+00
|
||||
50 1.3271959102712154e+00 2.0763670271342720e+00 -2.5991939606221295e+00
|
||||
51 -2.6906428258237114e-01 1.0705407597316392e+00 9.4064901870909412e-01
|
||||
52 1.2698795538660745e+01 -1.1300577473527605e+01 1.6556209847933758e+01
|
||||
53 8.6276789549363464e+00 9.8339484163762432e+00 1.0666926587793320e+01
|
||||
54 8.0931294031442675e+00 -8.1575897043679078e+00 -1.1245679577771291e+01
|
||||
55 4.5659821210337785e+00 -5.4989692710718217e+00 -1.1117397718423149e+01
|
||||
56 6.7084121901543969e-01 3.3641183661003804e-01 -8.3326234809442234e-01
|
||||
57 3.9369712899260995e-01 -1.4018048616517627e+00 1.8319333464072913e+00
|
||||
58 6.1170451084776922e-01 7.5284186820631160e-01 -8.1520587122885435e-01
|
||||
59 3.2101692882893973e+00 1.5229322414026976e+00 -3.2984122041847894e+00
|
||||
60 2.0592353420349880e+00 -3.4994339669342516e+00 3.4334851296038265e+00
|
||||
61 2.2458738611493695e-03 9.5499626624233147e-01 -2.3855438551780955e-01
|
||||
62 -6.0105218595375396e+00 6.5524532804893409e+00 -5.8577792525744528e+00
|
||||
63 6.6185389719229342e+00 -7.2873587003214997e+00 -6.5502473418296780e+00
|
||||
64 -7.8336212891466195e-01 -3.2881136726111850e-02 2.0731714291698640e+00
|
||||
run_vdwl: -171.73142278874246
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.4973126318273444e+02 1.4750342125030221e+02 1.8860856816901264e+02 -7.9847562933619415e+01 4.9388866191108008e+01 -5.7694232837869039e+00
|
||||
run_forces: ! |2
|
||||
1 -7.1585253825910558e+00 8.9053915883225656e+00 1.2844669475069658e+01
|
||||
2 -2.4402593150947820e+00 -9.8770982897939419e-01 -3.3507467176903361e+00
|
||||
3 6.3650551722404791e-01 -3.0996706649471656e-01 -1.2792558787223647e+00
|
||||
4 -5.6101274223679081e+00 7.1006937008797992e+00 9.0552029245951680e+00
|
||||
5 -1.6604667819268432e-01 3.9519127167668811e-02 -6.2489164790485574e-01
|
||||
6 -1.4990519305213854e+00 4.4181760147769671e+00 -1.9724933863250651e+00
|
||||
7 -3.7052619782279644e-01 -1.6156914030259517e+00 8.5825721764767737e-01
|
||||
8 7.8930794208484056e-01 5.7485989089765037e-02 -1.5791455724230258e-01
|
||||
9 -2.3795405523862265e+00 -7.9820255092187899e+00 -3.8903921530255192e+00
|
||||
10 -1.8051779511520116e+00 -4.0312341164010018e-01 -5.7330317598070284e+00
|
||||
11 1.2099314114505173e+00 -1.9266110475849156e+00 4.3865911960539611e-01
|
||||
12 -3.4303484616430073e+00 2.2804239991575774e+00 2.9454722081915139e+00
|
||||
13 4.6052639558733475e+00 6.7539412845978211e+00 5.0798009112371609e+00
|
||||
14 -5.9951341097151465e+00 8.2509375569583447e+00 -5.2558134187527479e+00
|
||||
15 -1.1975327455033419e+01 1.2964020810814365e+01 -1.5657084305960888e+01
|
||||
16 -6.0085123130264986e+00 -6.4131331201126107e+00 7.8294149090677809e+00
|
||||
17 4.7378790481762199e+00 7.2106410747641476e+00 -7.0747318513827819e+00
|
||||
18 -1.2208179487209998e+00 1.5896046594521813e+00 3.2328719577936549e-01
|
||||
19 -8.4833102929118198e-01 -1.9144777361552021e+00 -2.0814385229178582e+00
|
||||
20 -8.3060159694428517e+00 8.2457783667884534e+00 9.3962444192711008e+00
|
||||
21 2.0783081095278111e+00 9.8444269254979688e-01 -8.0184225548496579e-02
|
||||
22 -1.3562256802610046e+01 1.1662128722418604e+01 -1.5071007179691101e+01
|
||||
23 5.8227759009590618e-01 2.2693559079956924e+00 -1.4716460013221938e-01
|
||||
24 5.8145875142270687e-01 -4.8729786513751472e-01 1.0109546493383947e+00
|
||||
25 1.1004842507837185e+00 -2.5713518049293529e+00 7.2391313077562911e+00
|
||||
26 -5.7777859718315894e-01 1.7868103090705781e-01 -2.3910776267224568e-01
|
||||
27 1.4393992901069925e+00 -1.7812959354937266e-01 -7.0805240877158171e-01
|
||||
28 -2.0408458628805874e+00 4.3162776707698597e-01 1.5894824805334625e+01
|
||||
29 -1.1093473214362350e+00 9.1550373850522526e-01 -1.0158881505035249e+00
|
||||
30 -3.6577662101254007e+00 2.8975695875593503e+00 -3.3056453064242750e+00
|
||||
31 -3.5568841859882561e+00 2.9013060677555078e+00 -4.8361502961714189e+00
|
||||
32 -1.0553259326658586e+00 -1.5179309659074374e+00 7.3374534103817646e-01
|
||||
33 1.5087431858313199e+01 -1.2655448593824781e+01 1.7371416840900455e+01
|
||||
34 -4.0555899434603232e-01 5.9945126501870671e-01 -8.3058575914748900e-01
|
||||
35 1.3122942243365687e+00 -1.5060805215592607e-01 -1.2729109577566639e-01
|
||||
36 2.6615361237010502e+00 -2.1515643400737776e+00 5.7399200415685110e+00
|
||||
37 -9.2720595040604947e-01 7.9997518657950717e-01 -1.4848089034064551e+00
|
||||
38 2.0402572291090582e-01 -7.4520184048365734e-01 -1.8843881574754946e+00
|
||||
39 3.7758957422531889e+00 -4.6103409596094078e+00 -1.0614749854342170e+01
|
||||
40 1.9281574625919398e+00 -1.1933100101884735e+00 -1.0378882246891563e+00
|
||||
41 -8.0246664433367820e-01 -1.1892044096377596e+00 1.1707276311170298e+00
|
||||
42 -3.9075019621204725e+00 -2.2375014726430114e+00 -2.5840516644847193e+00
|
||||
43 -6.9871748601621009e-01 -2.9298038237483959e+00 -1.4740848862529630e+00
|
||||
44 8.5167202516633083e+00 -6.8868580119727945e+00 1.0184770592036692e+01
|
||||
45 -3.3631930091756468e-01 8.8801123108851998e-01 -1.2543966895292440e+00
|
||||
46 7.4700828774509165e-01 -1.8569638352289362e+00 1.9751168925467499e+00
|
||||
47 2.9489399596707808e+00 -9.9105124910027753e-01 -2.6925123691809203e+00
|
||||
48 4.9759349370384398e-01 -3.4495475251494767e-02 -6.1657361032457225e-01
|
||||
49 -5.4728910617395696e+00 -1.4526190326826807e+01 -6.0859532714341196e+00
|
||||
50 1.3286905681614272e+00 2.0771086221398427e+00 -2.5974663166985912e+00
|
||||
51 -2.8921698897573539e-01 1.0839448403891534e+00 9.5801514467399540e-01
|
||||
52 1.2685244909045485e+01 -1.1266694983172416e+01 1.6520036928327187e+01
|
||||
53 8.6769281370583116e+00 9.9143456133926779e+00 1.0766418740290172e+01
|
||||
54 8.0735219599723180e+00 -8.1292327021531232e+00 -1.1209935449470830e+01
|
||||
55 4.5259884551939926e+00 -5.4776254533648601e+00 -1.1023994706802366e+01
|
||||
56 6.7055637888550557e-01 3.2646065284597842e-01 -8.2930560782933593e-01
|
||||
57 4.0053053723703291e-01 -1.4326275011328715e+00 1.8156009892224521e+00
|
||||
58 6.2335522987289660e-01 7.6457904519749642e-01 -8.2966286239098086e-01
|
||||
59 3.2382162312458891e+00 1.5435945597021004e+00 -3.3031316903727248e+00
|
||||
60 2.0118292099572499e+00 -3.4843792468087305e+00 3.3824144154037938e+00
|
||||
61 1.7004641558338716e-02 9.7008202227542040e-01 -2.1505989264639899e-01
|
||||
62 -5.9888421033889561e+00 6.5314584617002929e+00 -5.8280114512416663e+00
|
||||
63 6.6388004947382555e+00 -7.3175409884025360e+00 -6.5945771007975402e+00
|
||||
64 -7.2841762442693003e-01 1.7851440647814954e-02 2.0653209939206341e+00
|
||||
...
|
||||
Reference in New Issue
Block a user