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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
epsilon: 8e-13
prerequisites: ! |
atom full
dihedral class2
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: class2
dihedral_coeff: ! |
* 75.0 169 45.0 10 24.0 40.0
* mbt 75 42 31 5.2
* ebt 75 42 31 75 42 31 1.4 1.4
* at 75 42 31 75 42 31 120 50
* aat 75 120 160
* bb13 75 1.4 1.4
extract: ! ""
natoms: 29
init_energy: 3355.00747173759
init_stress: ! |2-
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init_forces: ! |2
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2 9.0092068008499132e+02 -3.6118332267415013e+02 3.5713667026397326e+02
3 -7.7532838532500693e+02 -1.2468325260439517e+03 3.8359187812682325e+02
4 1.2904186368708332e+02 2.2136621866894416e+02 -1.4642984375119335e+02
5 5.9556699584425348e+02 1.5024609743159468e+02 2.2329142626092334e+02
6 7.3251103695180063e+02 1.1448501937143062e+03 -3.0258310893753855e+02
7 -5.6987565445561142e+02 -6.9068345660300258e+02 1.5974567786362655e+02
8 2.3172356712469091e+03 1.7621991394557467e+03 -1.0823598208966904e+02
9 -1.0665980086873585e+03 -9.7028318259088303e+02 4.0830286870801143e+02
10 -1.1831159209684265e+03 -1.2136533632807443e+03 1.0278790875590396e+03
11 -6.8651636455995185e+02 9.1292605610303031e+02 -5.0138124218536382e+02
12 9.4590221018670803e+01 -1.4167468342595586e+02 -3.9159227689650663e+02
13 1.7016834910937868e+02 3.5891736246788633e+02 8.2250630442549743e+02
14 5.6198417641541641e+02 -7.5542769524397647e+02 -2.9572420497952066e+02
15 -7.0833278096116078e+02 2.2547367398085970e+02 -6.9838585028829266e+02
16 9.0926990053407053e+02 1.5375356733249265e+02 -3.5329802202150256e+02
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run_energy: 3232.22368557986
run_stress: ! |2-
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run_forces: ! |2
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2 9.0918809418895717e+02 -3.7552925375399423e+02 3.7963210720241710e+02
3 -7.4768553265259493e+02 -1.2526329500283782e+03 3.9165439571062751e+02
4 1.1598833343613694e+02 2.0353476227252435e+02 -1.2759176729615673e+02
5 5.9446880390197896e+02 1.5266302110358913e+02 2.1506481482921635e+02
6 7.6270375928437579e+02 1.1975511187402499e+03 -3.1848407740344737e+02
7 -5.6563612620259039e+02 -6.9106367799535462e+02 1.6626389201928362e+02
8 2.2261446006370847e+03 1.6471763697379154e+03 -5.9204553180719302e+01
9 -1.0508281810786864e+03 -9.5153190588270775e+02 3.6074532374710634e+02
10 -1.1002869875539902e+03 -1.1259097891078113e+03 9.9461497198463974e+02
11 -6.8671642743708378e+02 9.0225692086600691e+02 -4.6762764620034005e+02
12 8.0194355742839932e+01 -1.4025133105503551e+02 -4.1215700309601090e+02
13 1.6121978561368979e+02 3.6583968779424583e+02 8.2543084661182979e+02
14 5.6039463771180522e+02 -7.5245341384736207e+02 -2.8267617778550414e+02
15 -6.9314762831894063e+02 2.1107046433802870e+02 -6.8684015745129102e+02
16 8.5054295795981488e+02 1.2889703114277438e+02 -3.6104879490120936e+02
17 -3.0505674418592668e+02 -1.8374604744798970e+02 -1.3470835923687093e+02
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...
|
