93 lines
5.6 KiB
YAML
93 lines
5.6 KiB
YAML
---
|
|
lammps_version: 17 Feb 2022
|
|
tags: slow
|
|
date_generated: Fri Mar 18 22:17:37 2022
|
|
epsilon: 7.5e-12
|
|
skip_tests: single
|
|
prerequisites: ! |
|
|
pair eam/fs
|
|
pre_commands: ! |
|
|
variable units index real
|
|
post_commands: ! ""
|
|
input_file: in.metal
|
|
pair_style: eam/fs
|
|
pair_coeff: ! |
|
|
* * AlFe_mm.eam.fs Al Fe
|
|
extract: ! ""
|
|
natoms: 32
|
|
init_vdwl: -2496.583726221894
|
|
init_coul: 0
|
|
init_stress: ! |2-
|
|
2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00
|
|
init_forces: ! |2
|
|
1 3.2793593861936280e+01 6.4571740367786191e+01 -2.1289279778636163e+00
|
|
2 -1.2829292312061501e+01 -5.4533055036424464e+01 1.8187434445667130e+01
|
|
3 -2.4856613953427402e+01 1.0514866674084669e+02 -2.3296287600436642e+01
|
|
4 5.3912586948203929e+00 -1.9207748493940047e+00 -3.0737420829608666e+01
|
|
5 2.2876420006743409e+01 1.3823836581860061e+02 2.7754672239209391e+01
|
|
6 3.2990987866655523e+01 4.7389376657316596e+01 4.1925550027908387e-01
|
|
7 -5.3127337737191212e+01 7.9068725922509202e+01 3.3313480295298135e+00
|
|
8 -3.3776815354712845e+01 -3.1883796291468244e+01 3.1197870995950865e+01
|
|
9 -1.6142958936642923e+01 -5.6081173595533613e+01 -3.9752773026104350e+01
|
|
10 -2.3444945461172352e+01 -8.6264628791039939e+01 -9.7382848626468672e+01
|
|
11 -3.7845977091329949e+01 -8.9150810223205866e+01 5.7663720237687556e+01
|
|
12 3.0195173959076653e+00 -8.0980830765500230e+01 1.3208578723696517e+01
|
|
13 1.4074145069243595e+00 1.6274921833658944e+01 -3.2622589971917748e+01
|
|
14 3.4107233289226450e+01 -9.9470010392147152e+00 3.5127602437571689e+01
|
|
15 -2.5283377148310002e+01 1.4403149632707610e+01 -4.5870071592035568e+00
|
|
16 1.1347792324200839e+02 -8.2148516354959909e+01 3.6846638005263920e+01
|
|
17 3.9601805292341801e+01 1.0338789002649888e+02 1.9982264609006680e+01
|
|
18 -7.0147350906377682e+01 -1.9416536628861550e+01 -3.1061364649270551e+01
|
|
19 -8.0113796208824979e+01 -3.6203470152182334e+01 1.7073669110416827e+01
|
|
20 1.9118534843396901e+01 1.8040139592040173e+01 -2.5670655740915695e+01
|
|
21 1.0678029830912494e+02 8.4131852942166489e+01 2.5233622309511937e+01
|
|
22 -6.1256398451892737e+00 -4.5897733307809744e+01 -7.6777005140674586e+00
|
|
23 3.5851086965819654e+01 7.2727642790344731e+01 -8.3728640107858183e+01
|
|
24 5.7040471090949907e+01 5.0540340852014353e+01 3.9578738566142633e+01
|
|
25 3.4502137563456010e+01 1.0646154765038302e+01 -2.2629894541124461e+01
|
|
26 -4.8073017653732350e+01 -1.0752340517338101e+02 1.1113490074292018e+02
|
|
27 1.1423747645117349e+01 -2.4217562070853752e+01 -1.6319043178770411e+01
|
|
28 -8.1060220093071713e+00 2.0590140270635004e+01 3.1642408010462333e+01
|
|
29 2.6452264513652580e+01 5.1030856603561311e+01 -4.1657860341504698e+00
|
|
30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
|
|
31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01
|
|
32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
|
|
run_vdwl: -2496.654809146559
|
|
run_coul: 0
|
|
run_stress: ! |2-
|
|
2.3031173686359612e+03 2.1155351475115854e+03 2.0198681219493476e+03 1.3623771207922428e+02 -4.9117004849463832e+01 7.9864065254956884e+00
|
|
run_forces: ! |2
|
|
1 3.2571820842868540e+01 6.4564472909827458e+01 -2.1805579963844424e+00
|
|
2 -1.2850620596514712e+01 -5.4529147804065360e+01 1.8195427793023548e+01
|
|
3 -2.4899975102996386e+01 1.0502420071554535e+02 -2.3393921432737876e+01
|
|
4 5.4197475045289050e+00 -1.9041878273798041e+00 -3.0718286109266266e+01
|
|
5 2.2858783485996106e+01 1.3814304249999100e+02 2.7815643186768863e+01
|
|
6 3.3020705341923559e+01 4.7346477722622730e+01 3.5811723521401995e-01
|
|
7 -5.3186173256699178e+01 7.9184104921676592e+01 3.2120872879859879e+00
|
|
8 -3.3819329845408610e+01 -3.1906204250613413e+01 3.1219098218781959e+01
|
|
9 -1.6086714153034208e+01 -5.6176815823080503e+01 -3.9828269524078436e+01
|
|
10 -2.3273240092055929e+01 -8.6214111375032672e+01 -9.7225360308965037e+01
|
|
11 -3.7816675788116811e+01 -8.9231662911312540e+01 5.7578476935799621e+01
|
|
12 3.0856986318812885e+00 -8.0975333083054522e+01 1.3207170299853335e+01
|
|
13 1.3702508573345376e+00 1.6225687847545554e+01 -3.2556257720122098e+01
|
|
14 3.4161705243252797e+01 -9.7969884741449818e+00 3.5082043056771475e+01
|
|
15 -2.5275717394638498e+01 1.4428352491679195e+01 -4.5628717421968359e+00
|
|
16 1.1327897511754696e+02 -8.2122546962557806e+01 3.6764980531755675e+01
|
|
17 3.9679974943078840e+01 1.0338584932956742e+02 2.0061477235656774e+01
|
|
18 -7.0177537808807003e+01 -1.9363155430964056e+01 -3.1116913560967106e+01
|
|
19 -8.0098564293756880e+01 -3.6218855580268176e+01 1.7009221616051786e+01
|
|
20 1.9076369898542829e+01 1.8057163700786500e+01 -2.5658161986033857e+01
|
|
21 1.0678283938612479e+02 8.4022934877580440e+01 2.5248530407182631e+01
|
|
22 -6.0868751844758631e+00 -4.5850531809441222e+01 -7.6282845791248119e+00
|
|
23 3.6040978056239744e+01 7.2820968679513342e+01 -8.3539510493759352e+01
|
|
24 5.7056803223005502e+01 5.0533733448004192e+01 3.9630743790206864e+01
|
|
25 3.4515575576493816e+01 1.0657358165653907e+01 -2.2635372128143057e+01
|
|
26 -4.7973060166543547e+01 -1.0742327881604575e+02 1.1117370266838988e+02
|
|
27 1.1452773088205037e+01 -2.4180697169794875e+01 -1.6407214808730604e+01
|
|
28 -8.1077036388585810e+00 2.0620415596267065e+01 3.1640150014059049e+01
|
|
29 2.6413243946213541e+01 5.1042610869194839e+01 -4.0866120602412455e+00
|
|
30 -2.3924926108542316e+01 -2.6288718680413279e+01 -3.9678812806142645e+01
|
|
31 -2.5196925544356281e+00 -5.6542809722040715e+01 2.5009669024617558e+01
|
|
32 -1.1068943915835271e+02 -6.7332328055245668e+01 -3.1990132045225433e+01
|
|
...
|