lammps/unittest/force-styles/tests/atomic-pair-eam.yaml

92 lines
5.6 KiB
YAML

---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 6e-12
prerequisites: ! |
pair eam
pre_commands: ! |
variable units index metal
post_commands: ! ""
input_file: in.metal
pair_style: eam
pair_coeff: ! |
1 1 Al_jnp.eam
2 2 Cu_u3.eam
extract: ! ""
natoms: 32
init_vdwl: -368.582927487109
init_coul: 0
init_stress: ! |-
-3.9250135569983178e+02 -4.6446788990492507e+02 -4.1339651642484176e+02 1.9400736722937040e+01 1.1111963280257418e+00 1.2102392154667420e+01
init_forces: ! |2
1 3.8702196239124556e+00 3.2087381358565223e+00 -3.2785146725167640e+00
2 1.5399659055501953e+00 5.3765327929110578e+00 1.5740005508931318e+00
3 9.6731722224682848e-01 -1.3144867798433951e+01 -9.0231732944275522e-01
4 -2.5073370343026689e+00 -5.2079180074531992e+00 -5.8913203171676738e+00
5 -2.8515169765268102e+00 7.6648779774003026e+00 -1.6135262802375598e+00
6 2.0428463056677881e-01 5.1885731021366395e+00 -5.9322347514395024e-01
7 -9.7176119399521776e-01 3.5285494740740844e+00 3.2284411698902957e+00
8 7.5364432092290057e-01 -5.2936287201395666e+00 -6.2408220629964086e+00
9 -5.8493861425956810e+00 -3.7463543270547230e+00 -3.9409131835957951e+00
10 -1.8023712766218374e+00 3.7006913245202173e+00 -3.8897352514946566e+00
11 3.5323555367961745e-01 -1.1327469434419125e+01 6.7182457803169395e+00
12 -4.4655507115630835e+00 -4.1270694194868245e+00 4.6918435871986608e+00
13 4.4725135751255225e+00 -3.8312677334793439e+00 -2.6917694312022555e-01
14 -2.7336352778319069e+00 7.7812926164057457e+00 2.4973630791940713e+00
15 1.8398608400308647e-01 5.9059792700197038e+00 -9.9161720399810651e+00
16 5.8469261701361397e+00 -2.2571985010583182e+00 2.9857327422767290e+00
17 2.7560211432941584e+00 4.9207971970570217e+00 2.9070576476804888e+00
18 -1.4813870095596227e+00 -1.7378482556645491e+00 -1.6058192501277275e+00
19 1.4804205290004067e+00 -1.2245161773643698e+01 4.9726493930928467e-01
20 -3.6615637886244712e+00 -4.8732204205525784e+00 5.2596344008243827e+00
21 -1.3508123203299385e+00 1.0609703405450899e+01 2.7016894640854958e+00
22 -3.5308456248317949e-01 -1.2267881896396879e+01 3.8041687814183101e-01
23 2.1268575998906152e+00 -9.8195553504959066e-01 -5.0711605404262796e+00
24 6.0440647757302921e+00 -3.8588578230301529e+00 7.2719736140424249e+00
25 8.4455109296649944e+00 7.0624962219256604e+00 -3.1806612774971015e+00
26 -3.0905548748190270e+00 -7.7229205387351962e-01 5.3313905785011455e+00
27 -2.9657410879726527e+00 -8.6651631017773774e+00 -6.7853125584803529e+00
28 4.9373045778342091e+00 6.6292206752377218e+00 4.6463544925066387e+00
29 -6.7596568116029836e+00 1.1854971416292619e+01 -3.1889511538200521e-01
30 -3.1599376372206285e+00 1.2411259590817284e+01 -3.3705452712365678e+00
31 -4.7553805255326385e+00 2.0807423151379889e+00 9.7968713347922520e+00
32 4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00
run_vdwl: -373.391968845895
run_coul: 0
run_stress: ! |-
-3.9486584521928921e+02 -4.6496789731503287e+02 -4.1710147439167230e+02 1.8213412417225918e+01 7.6724894655356990e-01 1.2094096020347751e+01
run_forces: ! |2
1 3.6065103849699045e+00 3.3850045614132207e+00 -3.2099404138932623e+00
2 1.5272319527262948e+00 5.1159618338837785e+00 1.4386822600145812e+00
3 8.8889124738980918e-01 -1.2549265126891047e+01 -7.6286300397668594e-01
4 -2.5149887025850397e+00 -5.1630477798480570e+00 -5.7927560583462672e+00
5 -2.7577319227244645e+00 7.7337372091604548e+00 -1.6161053768723057e+00
6 2.9829137219776214e-01 4.9518159754561530e+00 -6.3319133869644395e-01
7 -8.7309179105045454e-01 3.7242971801707845e+00 3.1667500872406640e+00
8 7.4988511941697533e-01 -5.2345536588071431e+00 -6.0694489025296816e+00
9 -5.6748652076462358e+00 -3.6155005353015071e+00 -3.8960205269341404e+00
10 -1.6985487726686137e+00 3.3586465595355084e+00 -3.9313302972887927e+00
11 3.0645290480838572e-01 -1.1180223984570464e+01 6.5832137421123793e+00
12 -4.4891921700259259e+00 -4.1479969157236125e+00 4.6314455848788976e+00
13 4.3217028924633798e+00 -3.6856204342215526e+00 -3.0397864454471007e-01
14 -2.5849914165064791e+00 7.5606403552492631e+00 2.3174690493052812e+00
15 1.1796272962344825e-01 5.7288100295841273e+00 -9.7607016326974527e+00
16 5.7880766878599035e+00 -2.4198072924487954e+00 3.0510124864169175e+00
17 2.6948634470284509e+00 4.9491285704784609e+00 2.8470505948517495e+00
18 -1.3885896269096671e+00 -1.7319937370044067e+00 -1.4698594584041307e+00
19 1.3993184597150856e+00 -1.1797240539240288e+01 4.4955145029417165e-01
20 -3.6118153030813107e+00 -4.8252169436387415e+00 5.1301467326004531e+00
21 -1.3245618504865346e+00 1.0413638773882186e+01 2.6136063969881778e+00
22 -3.6531531607884909e-01 -1.2221686471408978e+01 3.4297492050278428e-01
23 2.1591154306812275e+00 -8.2020156536692501e-01 -4.8505116467226950e+00
24 5.8317944566992397e+00 -3.8285931693700967e+00 7.1438153964941540e+00
25 8.3117675961795374e+00 7.0110643410720712e+00 -3.1321086296778664e+00
26 -2.9593072762046271e+00 -7.3717349777414354e-01 5.3317823136164080e+00
27 -2.8851089719213050e+00 -8.5425149524249200e+00 -6.6688154620289044e+00
28 4.7313345552455530e+00 6.4894520960747961e+00 4.4358188230991802e+00
29 -6.6981970679986054e+00 1.1511660045027632e+01 -2.4612864290500908e-01
30 -2.9580050013088357e+00 1.2189750141569929e+01 -3.2455167441500277e+00
31 -4.5434783129378431e+00 1.9394948274115187e+00 9.6218495408601559e+00
32 4.5945894731298269e+00 -3.5624658959292090e+00 -3.5158925996075792e+00
...