86 lines
5.2 KiB
YAML
86 lines
5.2 KiB
YAML
---
|
|
lammps_version: 17 Feb 2022
|
|
date_generated: Fri Mar 18 22:18:03 2022
|
|
epsilon: 2e-12
|
|
skip_tests:
|
|
prerequisites: ! |
|
|
atom full
|
|
improper harmonic
|
|
improper umbrella
|
|
pre_commands: ! ""
|
|
post_commands: ! ""
|
|
input_file: in.fourmol
|
|
improper_style: hybrid harmonic umbrella
|
|
improper_coeff: ! |
|
|
1 umbrella 75.0 120.2
|
|
2 harmonic 45.0 59.5
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_energy: 154.10498428611442
|
|
init_stress: ! |2-
|
|
3.5812398303195279e+00 2.9556506659556878e+00 -6.5368904962744523e+00 3.3989946629488741e+00 -1.7306448874103899e+00 -3.0544949874314882e+00
|
|
init_forces: ! |2
|
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
3 -5.2700533802598715e-01 -5.6962783430288022e-01 8.8061897610235584e-02
|
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
6 4.8219397236633263e+01 4.8285164511929111e+01 -1.0747638213349413e+01
|
|
7 -5.8634607194216692e-01 -6.3233743629156669e-01 1.0383344595612556e-01
|
|
8 -1.2929259770150057e+02 -1.2792104504168864e+02 3.5442276689212186e+01
|
|
9 4.0812216407774713e+01 3.9391744426659102e+01 -1.6279309297840655e+01
|
|
10 4.1374335467060746e+01 4.1446101373694887e+01 -8.6072245215884777e+00
|
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
run_energy: 153.94403457910704
|
|
run_stress: ! |2-
|
|
3.6531403476456785e+00 3.0213732444931751e+00 -6.6745135921400935e+00 3.4700902950870214e+00 -1.7529962884030181e+00 -3.1023752144878927e+00
|
|
run_forces: ! |2
|
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
3 -6.4941210537619865e-01 -7.0149944148454779e-01 1.0740164906453588e-01
|
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
6 4.8545243042483662e+01 4.8676978011046344e+01 -1.0613025311713429e+01
|
|
7 -7.2155874473929338e-01 -7.7726240841103933e-01 1.2819678201933732e-01
|
|
8 -1.2924287528593078e+02 -1.2796250108943184e+02 3.5027244361064206e+01
|
|
9 4.0733850146077884e+01 3.9322136988774787e+01 -1.6232754109658686e+01
|
|
10 4.1334752947484731e+01 4.1442147939506299e+01 -8.4170633707759634e+00
|
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
|
...
|