update reference data
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 14 23:28:04 202
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lammps_version: 10 Feb 2021
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date_generated: Wed Feb 24 19:32:00 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -8,6 +8,8 @@ prerequisites: ! |
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pre_commands: ! ""
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post_commands: ! |
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special_bonds charmm
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pair_style lj/charmm/coul/charmm 7.0 8.0
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pair_coeff * * 0.1 3.0
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input_file: in.fourmol
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dihedral_style: charmm
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dihedral_coeff: ! |
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@ -18,70 +20,70 @@ dihedral_coeff: ! |
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5 19.0 3 90 1.0
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extract: ! ""
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natoms: 29
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init_energy: 789.17395858648
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init_stress: ! |-
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init_energy: 1317.95984412099
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init_stress: ! |2-
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init_forces: ! |2
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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||||
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 559.514314402615
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run_stress: ! |-
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-7.2322773064605812e+01 1.0008318054682091e+02 -2.7760407482215093e+01 8.2664096303485692e+00 7.5544828226688665e+01 4.2349931315079388e+01
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|
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|
||||
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|
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|
||||
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|
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|
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|
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|
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||||
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|
||||
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|
||||
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|
||||
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|
||||
29 1.1932647806568950e+00 6.9156748341000629e-01 4.6792179831738293e-02
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run_energy: 1317.13089096787
|
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run_stress: ! |2-
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1.1432326918192217e+02 -1.5602913994604187e+01 -9.8720355187318063e+01 -1.4093459949789184e+02 1.1435885495687606e+02 -5.7664013010033671e+01
|
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run_forces: ! |2
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
29 1.1910760416184893e+00 6.8980602737225627e-01 4.4586772292204771e-02
|
||||
...
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@ -1,12 +1,15 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 14 23:28:04 202
|
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lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 19:32:07 202
|
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epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
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dihedral charmmfsw
|
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pre_commands: ! ""
|
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post_commands: ! ""
|
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post_commands: ! |
|
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special_bonds charmm
|
||||
pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
|
||||
pair_coeff * * 0.1 3.0
|
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input_file: in.fourmol
|
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dihedral_style: charmmfsw
|
||||
dihedral_coeff: ! |
|
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@ -17,70 +20,70 @@ dihedral_coeff: ! |
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||||
5 19.0 3 90 1.0
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 789.17395858648
|
||||
init_stress: ! |-
|
||||
-6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02
|
||||
init_energy: 1317.95984412099
|
||||
init_stress: ! |2-
|
||||
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|
||||
init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
run_energy: 559.514314402615
|
||||
run_stress: ! |-
|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
|
||||
28 3.0509542011027740e-01 4.6221002204910822e-02 8.8498260667955922e-02
|
||||
29 1.1311031171809240e+00 4.1894808967987129e-01 6.1703656720310460e-02
|
||||
run_energy: 1317.13142783318
|
||||
run_stress: ! |2-
|
||||
1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02 1.1435865928680047e+02 -5.7664143378423546e+01
|
||||
run_forces: ! |2
|
||||
1 -7.5427026379256645e+01 6.3896565938649857e+01 -1.2972408362281925e+02
|
||||
2 2.7848804645518747e+01 -1.3384291550167376e+01 1.5520549537371039e+01
|
||||
3 1.4291512583129179e+02 -1.0005541838121475e+02 1.7368534876290710e+02
|
||||
4 -2.4993112928304718e+01 -1.5718774185299033e+01 3.1537044007738828e+01
|
||||
5 -5.4491620760121982e+01 2.1454671018185664e+01 -9.7758302505134953e+00
|
||||
6 2.5783017937292061e+02 2.8944529364713867e+02 -1.7114092912154493e+02
|
||||
7 -2.0392219213490730e+01 -2.0925518100765142e+01 5.2456524787664485e+00
|
||||
8 -4.0591958020866076e+02 -3.6413946902017597e+02 2.1061195173427461e+02
|
||||
9 4.8059404395982178e+01 3.6578486987067571e+01 -1.8191665466109903e+01
|
||||
10 -5.3862738059223645e+01 -7.0582655352047610e+01 -9.7735616318984071e+01
|
||||
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|
||||
12 1.3410368271504629e+01 -6.6673575351920080e+00 1.3255076941331851e+01
|
||||
13 1.4494245045917310e+01 6.6881957263407287e+01 1.4910606355545576e+02
|
||||
14 3.7761031099166118e+01 -4.5538628614345569e+01 -1.1365873793326973e+01
|
||||
15 -4.2205100081678445e+01 9.8022567063861477e+00 -6.2057049935635938e+01
|
||||
16 -8.7003445287066867e+01 -1.4871541643684955e+02 -7.0399533780669756e+01
|
||||
17 2.0455450327678008e+02 1.7089798114925810e+02 7.4571688648593746e+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
|
||||
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|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
1 -8.5717926119025947e+00 -4.3091412260618227e+01 1.3316006725249042e+02
|
||||
2 3.1997674214676874e+01 1.3654655784189870e+01 6.2828676384712061e+00
|
||||
3 5.5770382737530170e+01 1.1281783434187146e+02 -3.9721453377879095e+02
|
||||
4 -1.1789680795379847e+02 -2.8447706749956993e+01 1.2952665428714013e+02
|
||||
5 -1.1819996113850017e+01 5.0146666822935302e+00 3.2281792318776925e-02
|
||||
6 1.0058447730534851e+02 2.4972369765865452e+01 1.1633752546321533e+02
|
||||
7 -8.8848296871465919e+01 -2.4542246520962529e+01 4.1058609991775068e+00
|
||||
8 -5.2109635323526945e+01 1.7483153474801384e+01 -6.4894524111023628e+01
|
||||
9 -1.0299581329057062e+02 -3.0071901661917311e+00 3.4614355229661122e+01
|
||||
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|
||||
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|
||||
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|
||||
13 1.2656630660306188e+01 3.5801817290072018e+00 -1.6968929416398453e+01
|
||||
14 2.0156828471782353e+02 3.9593474256507108e+02 -1.7304498843642651e+02
|
||||
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|
||||
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|
||||
17 1.6544041468715115e+01 -6.5589692620159624e+01 2.9781616838343403e+01
|
||||
18 2.1267286099045599e-01 2.2942619216574771e+00 3.4659719272782654e+00
|
||||
19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
|
||||
20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
|
||||
21 -1.3889998509458839e+00 9.1890355468961316e-01 2.4229472564481020e+00
|
||||
22 1.3595436261854707e-01 8.5481963099478642e-02 -8.0999717836214991e-01
|
||||
23 4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
|
||||
24 7.1594583142507817e-01 -2.3421203522820028e-01 8.0152300676926436e-01
|
||||
25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
|
||||
26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
|
||||
27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
|
||||
28 3.0447869914249726e-01 4.5993592160623709e-02 8.8399467006803928e-02
|
||||
29 1.1288622579925440e+00 4.1709427848592429e-01 6.1770301585805341e-02
|
||||
...
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:42:06 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 8e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -20,24 +20,24 @@ extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 3355.00747173759
|
||||
init_stress: ! |2-
|
||||
2.1875123407705829e+01 -7.3463171958190355e+02 7.0422332087828568e+02 -2.0890942199873376e+02 -3.6451752675970374e+02 1.3400265327626116e+02
|
||||
2.1875123407705587e+01 -7.3463171958190321e+02 7.0422332087828568e+02 -2.0890942199873339e+02 -3.6451752675970380e+02 1.3400265327626121e+02
|
||||
init_forces: ! |2
|
||||
1 -1.0952511200405197e+03 6.4823297173207948e+02 -4.4760954488358345e+02
|
||||
2 9.0092068008499143e+02 -3.6118332267415019e+02 3.5713667026397326e+02
|
||||
3 -7.7532838532500693e+02 -1.2468325260439515e+03 3.8359187812682268e+02
|
||||
4 1.2904186368708326e+02 2.2136621866894410e+02 -1.4642984375119329e+02
|
||||
5 5.9556699584425348e+02 1.5024609743159465e+02 2.2329142626092337e+02
|
||||
6 7.3251103695180018e+02 1.1448501937143064e+03 -3.0258310893753827e+02
|
||||
7 -5.6987565445561154e+02 -6.9068345660300270e+02 1.5974567786362655e+02
|
||||
8 2.3172356712469095e+03 1.7621991394557467e+03 -1.0823598208966926e+02
|
||||
9 -1.0665980086873587e+03 -9.7028318259088303e+02 4.0830286870801143e+02
|
||||
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|
||||
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|
||||
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|
||||
1 -1.0952511200405197e+03 6.4823297173207970e+02 -4.4760954488358391e+02
|
||||
2 9.0092068008499132e+02 -3.6118332267415013e+02 3.5713667026397326e+02
|
||||
3 -7.7532838532500693e+02 -1.2468325260439517e+03 3.8359187812682325e+02
|
||||
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|
||||
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|
||||
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
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
15 -7.0833278096116078e+02 2.2547367398085967e+02 -6.9838585028829277e+02
|
||||
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|
||||
14 5.6198417641541641e+02 -7.5542769524397647e+02 -2.9572420497952066e+02
|
||||
15 -7.0833278096116078e+02 2.2547367398085970e+02 -6.9838585028829266e+02
|
||||
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|
||||
17 -3.2627065989453854e+02 -1.9822705102427648e+02 -1.3721383717472295e+02
|
||||
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|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
@ -51,27 +51,27 @@ init_forces: ! |2
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 2143.42148507173
|
||||
run_stress: ! |-
|
||||
-1.1009319908905750e+03 -1.2893044194230149e+03 4.0644022942264792e+02 7.8888575817412885e+01 -6.1455012616426302e+01 -1.5228591473881920e+02
|
||||
run_energy: 3232.22368557986
|
||||
run_stress: ! |2-
|
||||
3.4186200218682700e+01 -7.5351720154542477e+02 5.8894003293457865e+02 -1.4452761583493597e+02 -3.8479488337510423e+02 1.2221118941124658e+02
|
||||
run_forces: ! |2
|
||||
1 1.7880688568836453e+02 -6.8086894534537720e+01 5.5715001510177967e+02
|
||||
2 -1.2987483109411431e+02 6.3379419867264630e+01 -5.4509857358351042e+02
|
||||
3 9.2338974999056654e+02 1.8030468025679893e+03 -4.4580445271904898e+02
|
||||
4 -3.0370937597109213e+02 -6.7581595303902805e+02 -6.8165040248470596e+00
|
||||
5 -4.7066889603019359e+02 -6.5085027760665287e+02 1.6126575424080080e+01
|
||||
6 -1.1027711728228678e+03 -1.6665239339302309e+03 1.0652360648899707e+03
|
||||
7 4.0789642711191095e+02 5.5227156856953388e+02 -3.8379058139109105e+02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
12 2.0562559550697739e+02 3.2489513231153444e+02 3.5079316165801959e+02
|
||||
13 8.0761644050014468e+01 -6.4317366704035237e+02 -4.0613479257360819e+02
|
||||
14 -5.3129114965640838e+02 4.8468961443008004e+02 -6.4543682123369138e+01
|
||||
15 1.3136167094369137e+02 -3.5759494444924123e+01 1.9810265842087711e+02
|
||||
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|
||||
17 -4.6543111040479431e+01 3.8966320183645706e+00 -1.1950560465552566e+02
|
||||
1 -1.1114877010468704e+03 6.6412899312329989e+02 -4.8306781555357099e+02
|
||||
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
|
||||
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
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:17:32 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -19,25 +19,25 @@ extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: -252.253036379603
|
||||
init_stress: ! |2-
|
||||
1.2648173379127909e+01 9.8987186508472149e+00 -2.2546892029975133e+01 -4.8774048841283175e+00 2.3394385854749732e+01 8.0008046681362526e+00
|
||||
1.2648173379127915e+01 9.8987186508472114e+00 -2.2546892029975140e+01 -4.8774048841283184e+00 2.3394385854749725e+01 8.0008046681362437e+00
|
||||
init_forces: ! |2
|
||||
1 -2.1552264641323667e+01 9.3802303976266188e+00 -5.7580855394682011e+00
|
||||
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||||
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||||
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||||
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||||
run_energy: -257.614342252396
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||||
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||||
run_stress: ! |2-
|
||||
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|
||||
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|
||||
run_forces: ! |2
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:57:15 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -19,24 +19,24 @@ extract: ! ""
|
||||
natoms: 29
|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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@ -50,27 +50,27 @@ init_forces: ! |2
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:28:04 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -50,27 +50,27 @@ init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
run_energy: 559.514314402615
|
||||
run_energy: 786.186635855008
|
||||
run_stress: ! |-
|
||||
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|
||||
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|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:07:43 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 4e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -19,25 +19,25 @@ extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 4634.43654570767
|
||||
init_stress: ! |-
|
||||
-8.0823732518006864e+01 9.9479187244686401e+01 -1.8655454726676005e+01 3.1101576556766449e+01 7.4461883645297704e+01 4.1747530138691431e+01
|
||||
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|
||||
init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
@ -50,27 +50,27 @@ init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
run_energy: 3184.425423264
|
||||
run_energy: 4604.29767615419
|
||||
run_stress: ! |-
|
||||
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|
||||
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|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:09:14 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -50,27 +50,27 @@ init_forces: ! |2
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 2068.4431627291
|
||||
run_energy: 2849.07207400097
|
||||
run_stress: ! |2-
|
||||
2.5866473671717580e+02 1.5860109029663866e+02 -4.1726582701381454e+02 3.4534083679163041e+02 2.0779081434023382e+02 -1.6085239554581804e+02
|
||||
1.6000445937817227e+02 1.9195362353354110e+02 -3.5195808291171227e+02 1.9139433603598457e+02 1.5540720550179767e+00 -4.9876733950141848e+01
|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
8 -5.9873994171892593e+02 -5.6106760521575166e+02 1.6173242713877039e+02
|
||||
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|
||||
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|
||||
11 -8.2306796650785643e+01 -1.4192288611323806e+02 1.0746321420675316e+02
|
||||
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|
||||
13 -2.7707098933678509e+00 -6.4032868562592995e+00 -1.3395365036245792e+01
|
||||
14 -3.5084705415423898e+01 4.8852109825670325e+01 1.7330779402092446e+01
|
||||
15 3.4829566930810564e+01 -1.1798517720623494e+01 3.5597334528573512e+01
|
||||
16 -2.0666495176453031e+02 -1.4254747520758420e+02 -7.7166962667997083e+00
|
||||
17 7.4286708829750996e+00 6.0714529122795415e+00 1.1946019834330359e+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
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:14:36 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -17,7 +17,7 @@ dihedral_coeff: ! |
|
||||
5 5 75 42 35 21 10
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 2987.77299081399
|
||||
init_energy: 2981.00073511673
|
||||
init_stress: ! |2-
|
||||
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|
||||
init_forces: ! |2
|
||||
@ -50,27 +50,27 @@ init_forces: ! |2
|
||||
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: 2932.67140481462
|
||||
run_energy: 2980.50579322915
|
||||
run_stress: ! |2-
|
||||
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|
||||
9.7895434490619337e+01 5.4213709524395828e+00 -1.0331680544305857e+02 1.8675877873066675e+01 -2.0991434453341569e+01 -1.8585983190992422e+01
|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:06:49 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -19,24 +19,24 @@ extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 2260.68345252858
|
||||
init_stress: ! |-
|
||||
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|
||||
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|
||||
init_forces: ! |2
|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
@ -50,27 +50,27 @@ init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
run_energy: 1971.76668402494
|
||||
run_energy: 2256.24323239172
|
||||
run_stress: ! |-
|
||||
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|
||||
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|
||||
run_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:59:34 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:38 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -17,27 +17,27 @@ dihedral_coeff: ! |
|
||||
5 85 120
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 10790.8218173984
|
||||
init_stress: ! |-
|
||||
-2.4349088601716869e+02 4.5434876556303789e+02 -2.1085787954586942e+02 5.5611153611677287e+02 -2.4442722867271155e+02 -2.6651985747746505e+02
|
||||
init_energy: 6216.3143470666
|
||||
init_stress: ! |2-
|
||||
6.9779660668723466e+01 -3.5532909094858701e+02 2.8554943027986320e+02 -4.9195840209475091e+02 7.3625341259057109e+02 -5.7010808043243844e+02
|
||||
init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
@ -50,27 +50,27 @@ init_forces: ! |2
|
||||
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|
||||
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|
||||
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|
||||
run_energy: 12847.4721301899
|
||||
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|
||||
run_stress: ! |2-
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
5 2.0591592888680816e+02 1.0806625058920625e+02 1.7250239401914314e+01
|
||||
6 2.0664874928130345e+01 1.0741408959771206e+01 -1.0779477081748253e+02
|
||||
7 2.9169221898592656e+02 2.6513649972703411e+02 -4.6085538463992322e+00
|
||||
8 -5.5906002907349455e+02 -2.2929248471833063e+02 -8.5296153168240846e+02
|
||||
9 2.0620355056543836e+01 1.2274129576347346e+02 -5.8945798252855298e+01
|
||||
10 -3.2584261629774716e+02 1.3971403271152701e+02 -6.4187830919337898e+02
|
||||
11 8.5122526324666956e+02 -5.6393455949592874e+02 8.1248083979786793e+02
|
||||
12 -4.5013211132616220e+02 8.5389627443998370e+02 1.2062433414984616e+03
|
||||
13 -5.4266694405465137e+02 9.2234844451311048e+01 -9.6634129701776237e+02
|
||||
14 -1.6531347520262710e+02 2.0817894801734195e+02 1.7072774518417552e+02
|
||||
15 1.1786632051344673e+03 -9.2956211016488760e+02 2.1545546893990922e+02
|
||||
16 6.1565331937936065e+00 4.6290518940991689e+02 2.7802764384747923e+02
|
||||
17 -2.7486063277634793e+02 -3.6071534000101559e+02 -9.5397768109542753e+01
|
||||
1 4.2048805036280135e+02 -3.2098883336228914e+02 4.8133144294258966e+02
|
||||
2 -2.4638508167332805e+02 1.2771427799183493e+02 -1.1845857169474056e+02
|
||||
3 -7.8090653128164217e+02 7.7347653120906923e+00 -5.1089110800733431e+02
|
||||
4 1.1828653714235912e+02 -2.3836151757910606e+01 -1.7502245420136003e+02
|
||||
5 3.0116800952549943e+02 1.6644824943256549e+02 1.0724428776328493e+02
|
||||
6 5.2331235440479884e+02 4.1190555250658440e+02 1.6106037061688073e+02
|
||||
7 -2.1738257230469571e+02 -2.3702803403246628e+02 3.9820689089564297e+01
|
||||
8 7.7945242814964388e+01 1.9436339870992802e+02 -5.1831375505772166e+02
|
||||
9 -2.8274735843011172e+02 -2.8181035502307088e+02 1.3037631882953369e+02
|
||||
10 -4.9156603181203891e+01 -9.9440732966891247e+01 8.8031773533285389e+02
|
||||
11 2.1802748924420044e+01 2.1742855576365230e+02 -1.3687149147206901e+02
|
||||
12 3.7798592499807688e+02 -7.6110435443270001e+02 -5.1897593040591187e+02
|
||||
13 4.9125595068401822e+01 1.1632903508964128e+02 2.4001894504147648e+02
|
||||
14 -3.1754978564411869e+02 4.4690923754437381e+02 1.6101841542472408e+02
|
||||
15 -1.2826093316555171e+02 4.3110002165735139e+01 -1.3123185051917795e+02
|
||||
16 6.5989015641509909e+01 -6.2103984719981298e+01 -1.0207004280125696e+02
|
||||
17 6.6285386797820053e+01 5.4369371778903684e+01 1.0646999118664509e+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
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:03:56 202
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Wed Feb 24 18:38:39 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
||||
Reference in New Issue
Block a user