91 lines
5.6 KiB
YAML
91 lines
5.6 KiB
YAML
---
|
|
lammps_version: 30 Jun 2020
|
|
date_generated: Sun Jul 12 19:14:21 202
|
|
epsilon: 7.5e-12
|
|
prerequisites: ! |
|
|
pair eam/alloy
|
|
pre_commands: ! |
|
|
variable units index real
|
|
post_commands: ! ""
|
|
input_file: in.metal
|
|
pair_style: eam/alloy
|
|
pair_coeff: ! |
|
|
* * CuNi.eam.alloy Cu Ni
|
|
extract: ! ""
|
|
natoms: 32
|
|
init_vdwl: -2737.69103243002
|
|
init_coul: 0
|
|
init_stress: ! |2-
|
|
1.1764167914493003e+03 1.1205980824873511e+03 1.0864455580995223e+03 8.1647231129873333e+01 -2.5037139879634061e+01 -6.3600641311730442e+01
|
|
init_forces: ! |2
|
|
1 5.2672451511793934e+00 2.9722735284353767e+01 1.1075184641021950e+01
|
|
2 -1.0636773406463396e+01 -4.4073764067944218e+01 2.0771028937480494e+01
|
|
3 -2.2965537069495326e+01 9.7562921273648584e+01 -2.4642335703402562e+01
|
|
4 7.4656490760567920e+00 -5.4658324632939692e-01 -2.4960279603334154e+01
|
|
5 3.1230848773421894e+01 6.4617845424875526e+01 2.1933694652889084e+01
|
|
6 2.1832213719963018e+01 1.1143486075603908e+01 -3.4239959293176909e+00
|
|
7 -2.9357107589497545e+01 4.2158182777226806e+01 -8.5586094830386816e+00
|
|
8 -3.6073223340440272e+01 -2.4215275768397195e+01 2.9725386697629258e+01
|
|
9 1.4987399784929210e+01 -2.7061834122202175e+01 -1.3299771204450440e+01
|
|
10 -1.2413956598773972e+01 -7.6775514871436386e+01 -5.4742781546993996e+01
|
|
11 -2.1067380701478264e+01 -1.6615953683959074e+01 1.8476258567374341e+01
|
|
12 1.9461184824515371e+01 -3.8109085731940077e+01 -5.3661246617686631e+00
|
|
13 -1.4482196622743244e+01 1.5568716854391928e+01 -2.4158915065963996e+01
|
|
14 3.2825757431901188e+01 -1.1627824476981802e+01 3.5262711606239399e+01
|
|
15 -1.8746762621102530e+01 8.1538251436101188e+00 -1.0644311994127589e+01
|
|
16 4.8624977409644757e+01 -4.4113270120576253e+01 1.8303261804100067e+01
|
|
17 2.2698244093479122e+01 6.6392356130850743e+01 -7.1977884622413022e+00
|
|
18 -6.7980771356824604e+01 -1.4937345732540170e+01 -3.2011413553573590e+01
|
|
19 -7.8000063810704859e+01 -3.3213815725147434e+01 2.0380659433340572e+01
|
|
20 1.3799086550199075e+01 1.3483094603013745e+01 -2.1521630948739904e+01
|
|
21 8.5316643556023323e+01 1.4311382265669604e+01 1.3218228731923811e+00
|
|
22 3.1576126714636104e+00 -3.4015985036776470e+01 -8.2959114388958959e+00
|
|
23 1.9744512575830775e+01 6.1755929602596041e+01 -3.8176255063513153e+01
|
|
24 5.2798113388346721e+01 4.7195292661173951e+01 3.7832549147780682e+01
|
|
25 2.7490207016385785e+01 1.5425133021820785e+00 -2.2503456988828525e+01
|
|
26 -2.1990208289852209e+01 -7.4941647823294090e+01 6.1475112414163817e+01
|
|
27 2.5616643621116772e+01 -2.0334701161448878e+00 2.8572235129472419e+00
|
|
28 -4.7832347888399553e+00 2.6723575502863451e+01 3.5294244672039667e+01
|
|
29 2.6981880708270705e+01 4.4677369269954326e+01 -9.1942728940860730e-01
|
|
30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01
|
|
31 -1.2722584214742627e+00 -5.4089290760925913e+01 3.1561919199814835e+01
|
|
32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00
|
|
run_vdwl: 13786.8231164129
|
|
run_coul: 0
|
|
run_stress: ! |2-
|
|
1.5453045758769322e+04 1.4324564159674677e+04 2.0339719265203443e+04 -4.3703985097767946e+02 -2.4828700331963387e+03 2.6371860977250767e+03
|
|
run_forces: ! |2
|
|
1 -4.1235070358044668e+03 -1.6712537087260520e+02 1.0285277274671405e+02
|
|
2 -1.7134569288200307e+03 5.6109874495911788e+02 1.5833880163322276e+03
|
|
3 7.0660491674313198e+02 1.9980947258588313e+02 3.5478310177110654e+02
|
|
4 -1.5805950092619483e+02 -6.3394860464941223e+02 -8.2522020103607667e+02
|
|
5 3.9405888405680421e+03 -3.4696561240376536e+03 -1.8565396295835046e+03
|
|
6 4.1907332132233353e+02 4.0962894944175650e+02 1.0986647025780062e+03
|
|
7 -9.6645970600745250e+02 -3.5911787935573318e+02 -2.2384719111998045e+01
|
|
8 1.0265438581270096e+03 2.0808489842263421e+03 2.0164534268300017e+02
|
|
9 1.1337966507234950e+02 -5.0396233184210274e+02 3.8179698908837901e+02
|
|
10 1.2342073717320214e+02 9.5758334207235251e+01 6.8799216904596193e+01
|
|
11 -1.5320242612327121e+02 7.0895437874334348e+01 2.8604566716136297e+00
|
|
12 8.6000100331177293e+02 -1.3442535831934202e+02 -6.4193775682228181e+02
|
|
13 -2.4471242994052943e+02 -5.4264102607261248e+02 5.7696771921238803e+02
|
|
14 -3.9018569969951250e+02 3.0656573620303152e+03 1.5177932576921341e+02
|
|
15 -4.7634536416265757e+02 -1.2625516023855369e+03 -1.7806430239510260e+03
|
|
16 -2.8401490184979712e+03 1.5282109260061964e+03 -2.2214870113522188e+03
|
|
17 -1.2156159328353722e+03 -4.3257815608069222e+02 -2.1345521131784184e+02
|
|
18 3.0311750850899085e+02 3.4429089555337634e+02 -7.3709708806569211e+02
|
|
19 1.2045122218993008e+03 -9.7593750646130115e+02 5.4415371253339413e+02
|
|
20 -1.1696081099778976e+02 -8.3225560965708397e+01 -7.0457470193503610e+01
|
|
21 2.0598989260725048e+01 2.2356469079280600e+01 -7.9554177550794435e+01
|
|
22 -2.9312564165085789e+01 -5.9822361803207244e+01 -8.0777528003416975e+01
|
|
23 1.1532179753142128e+02 7.6103559438211857e+02 -5.6029347839975253e+02
|
|
24 -1.3770034997569403e+03 -2.7507426940749690e+02 3.3464942960699618e+03
|
|
25 5.1243904877932528e+02 -2.7117746030266056e+02 3.9984232018061857e+02
|
|
26 1.0172211816330166e+03 -9.5258495026630271e+02 -3.7013789400208348e+03
|
|
27 -9.3684148116058168e+02 4.9006556088962077e+02 4.5089073710681362e+02
|
|
28 2.6547988549156607e+03 5.0325157403920798e+02 5.1846329264498172e+03
|
|
29 1.3361686744155759e+03 2.5910193783558044e-01 1.0501345350932138e+03
|
|
30 4.1083282961451374e+02 6.3716214702024570e+02 -3.1059177937091081e+03
|
|
31 2.2436377537176998e+02 -5.0079917535823370e+02 6.8158392999295666e+02
|
|
32 -2.4717482535028950e+02 -1.4570181605226253e+02 -2.8412607206596545e+02
|
|
...
|