88 lines
5.4 KiB
YAML
88 lines
5.4 KiB
YAML
---
|
|
lammps_version: 22 Dec 2022
|
|
date_generated: Mon Dec 26 16:49:37 2022
|
|
epsilon: 1e-13
|
|
skip_tests:
|
|
prerequisites: ! |
|
|
atom full
|
|
dihedral table
|
|
pre_commands: ! ""
|
|
post_commands: ! ""
|
|
input_file: in.fourmol
|
|
dihedral_style: table spline 3600
|
|
dihedral_coeff: ! |
|
|
1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
|
|
2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
|
|
3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
|
|
4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
|
|
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_energy: 789.17395865366
|
|
init_stress: ! |-
|
|
-6.2042484205709712e+01 1.2714037705616660e+02 -6.5097892850456944e+01 2.6648135511007453e+01 1.3495574880996676e+02 1.6236422243268495e+02
|
|
init_forces: ! |2
|
|
1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01
|
|
2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00
|
|
3 9.1213724085941266e+01 -1.3766351443388791e+02 8.1969246814730084e+01
|
|
4 -4.8202572709944334e+01 -8.0465316616826055e+00 6.4757081268568328e+01
|
|
5 -6.2252471687916213e+01 2.2804485237535822e+01 -5.3285277358374286e+00
|
|
6 9.1271091175285207e+01 1.3743691094855717e+02 -3.9344000146381845e+01
|
|
7 -4.7435622491834799e+01 -5.1206081227011012e+01 8.4101355534202042e+00
|
|
8 2.2568717307036252e+02 1.6221073791401761e+02 5.7667169771245945e+01
|
|
9 -2.0794865262354030e+00 5.0314964866185363e+00 -7.5468527912272698e-01
|
|
10 -4.0476567716026062e+02 -4.7270660864081441e+02 -9.9999223852109083e+01
|
|
11 3.9909170153607846e+01 2.0810704891869841e+02 -1.3665197982219311e+02
|
|
12 6.2493704712199360e+01 7.0253447706808217e+01 1.9569964315907762e+02
|
|
13 2.9234925386176613e+01 6.7200938680873065e+01 1.4104379788150430e+02
|
|
14 7.2099736473223771e+01 -1.0032854908984555e+02 -3.5674421413108355e+01
|
|
15 -1.0059762925477315e+02 3.4057372933448626e+01 -1.0291545484092256e+02
|
|
16 -9.2273704605935819e+01 -1.2566881267739232e+02 -6.3115663802590909e+01
|
|
17 1.7540250771683569e+02 1.4403773516355182e+02 2.8253270705477295e+01
|
|
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: 786.1866360547726
|
|
run_stress: ! |-
|
|
-6.1891690207185455e+01 1.2738938473138730e+02 -6.5497694524201904e+01 2.6197221468020043e+01 1.3475397008087896e+02 1.6145289585470724e+02
|
|
run_forces: ! |2
|
|
1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01
|
|
2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00
|
|
3 9.2113037896352495e+01 -1.3743858578373496e+02 8.2424527928857074e+01
|
|
4 -4.8297128431903239e+01 -8.1171172458509915e+00 6.4789088257516795e+01
|
|
5 -6.2249945655197145e+01 2.2813353706915890e+01 -5.3758960971523750e+00
|
|
6 9.1082266941280153e+01 1.3760435384789918e+02 -3.9497610389853719e+01
|
|
7 -4.6896901941201634e+01 -5.0626903993409201e+01 8.3785409954385486e+00
|
|
8 2.2272760597411565e+02 1.5895499661752211e+02 5.7194518486415930e+01
|
|
9 -1.3424389468966993e+00 5.5961120653727576e+00 -1.0522843110369067e+00
|
|
10 -4.0569661746613480e+02 -4.7090645573337184e+02 -9.7628440089732422e+01
|
|
11 4.2260633619776542e+01 2.0874271121537350e+02 -1.3676519708069108e+02
|
|
12 6.2351939732772273e+01 6.8740733319529681e+01 1.9368291661547465e+02
|
|
13 2.9034913906341565e+01 6.7392732862315881e+01 1.4128237934676201e+02
|
|
14 7.1584708176938221e+01 -9.9391162142709391e+01 -3.5112483055478720e+01
|
|
15 -1.0011391207749671e+02 3.3797184006896543e+01 -1.0280672266200776e+02
|
|
16 -9.3370883891440556e+01 -1.2693997492906119e+02 -6.3467168010540369e+01
|
|
17 1.7679515936747723e+02 1.4513584646617855e+02 2.8213604815112788e+01
|
|
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
|
|
...
|