forked from lijiext/lammps
increase code coverage
This commit is contained in:
Axel Kohlmeyer
parent
d7c1162e9d
commit
2053776118
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@ -1,6 +1,6 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Sun Aug 9 01:35:09 202
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date_generated: Sun Aug 9 07:12:15 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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@ -10,60 +10,60 @@ prerequisites: ! |
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fix npt
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pre_commands: ! ""
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post_commands: ! |
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fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target}
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fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
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input_file: in.fourmol
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natoms: 29
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global_scalar: 157.324084394267
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global_scalar: 157.324342558061
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global_vector: ! |-
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24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05
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24 0.03782582730845563 0.03782582730845563 0.08149262752796986 0.028119558903421393 0.028119558903421393 0.0527171493109954 0.10922307816947409 0.0034329971508844604 -0.00019663936227634895 0.16528845193168182 0.011258118934021979 -0.0001767050030808935 0.002791882968285112 0.002791882968285112 0.002791882968285112 23.569551012162435 23.569551012162435 82.8396274600218 0.021704883273300262 0.000682207493931851 -3.9076305819928785e-05 27.145514121895616 0.12593449698077608 3.1024924904494816e-05
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run_pos: ! |2
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23 5.9586750569923712e+00 -3.7142045077898977e+00 -4.2116343033854386e+00
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27 -2.0369691930937757e+00 -4.5235410358449322e+00 2.2893092410133740e+00
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29 -1.3613559351366451e+00 -3.7380527823491150e+00 2.4606149196874831e+00
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run_vel: ! |2
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1 7.6552978325422376e-03 1.3076489309275666e-02 1.8316886082096501e-03
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2 1.8765493058335479e-03 2.5664477233208706e-03 2.8827990753228908e-03
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3 -6.5726816843631325e-03 -9.4323937693399414e-03 -2.2726937611917825e-03
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4 -1.6392390403908868e-03 -6.6436839661731832e-03 1.1211678333867229e-03
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5 -1.0089654230823031e-02 -8.6227244697549988e-03 -6.6698386413844334e-03
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6 -3.1529675630270641e-02 3.7024414774451793e-02 2.3909533269759094e-02
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7 3.1546740530246747e-04 -7.1592150533678102e-03 -3.6173161827870934e-02
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1 7.6565961842874073e-03 1.3080850909322607e-02 1.8328859839073495e-03
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17 -8.8793881732904117e-03 6.9626162171521405e-03 2.5474225553719757e-02
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18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
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20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
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@ -1,7 +1,7 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Sun Aug 9 01:35:09 202
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epsilon: 2.0e-12
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date_generated: Sun Aug 9 07:12:15 202
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epsilon: 2e-12
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prerequisites: ! |
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atom full
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pair lj/cut
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@ -10,60 +10,60 @@ prerequisites: ! |
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fix npt
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pre_commands: ! ""
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post_commands: ! |
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fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0
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fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
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input_file: in.fourmol
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natoms: 29
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global_scalar: 345.94272531096
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global_scalar: 343.095604765377
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global_vector: ! |-
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36 1.4104106041871818 5.544125660512262 27.686084418162828 0.7043226445808922 1.523498251021069 24.83175835256217 0.059984390584387294 0.05988360800662691 0.1289951938025459 0.033166868532850516 0.032616875459535025 0.060704622622279256 0.31065873375184067 0.031231059239067528 4.6799092315332296e-05 0.38632917344330703 0.08291085151805419 0.0013258269540048562 23.54333018009125 1.1017323658211893 5.501797245253877 4.140336471802744 0.230619999607791 61.267194471795534 0.004636061307993073 0.004636061307993073 0.004636061307993073 24.59260327356766 23.7837469738805 82.38328256037414 0.061734311712517385 0.006206257016797189 9.299946980294684e-06 111.22164657602883 5.122678041400132 0.0013099297283524043
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run_pos: ! |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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|
||||
6 1.9734054221674935e-01 2.8196998144870555e-01 -1.3563766651121183e+00
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7 2.7036903761914299e-01 -4.1567476799251324e-03 -2.7533565699026079e+00
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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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 -1.4830692409518882e+00 -3.8095196882276410e+00 2.6611315389212198e+00
|
||||
run_vel: ! |2
|
||||
1 3.3117305291394013e-03 4.3156665228280978e-03 -7.7084708620121529e-04
|
||||
2 -1.7789819326805535e-03 -1.3052072258705808e-03 3.3022634256815848e-03
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
17 -2.0276918149482290e-03 1.6195218336326309e-03 5.6072249357656126e-03
|
||||
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
|
||||
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
|
||||
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:15 202
|
||||
epsilon: 5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -10,60 +10,60 @@ prerequisites: ! |
|
|||
fix npt
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0
|
||||
fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
global_scalar: 355.507758570138
|
||||
global_scalar: 394.052580100464
|
||||
global_vector: ! |-
|
||||
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|
||||
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|
||||
run_pos: ! |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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|
||||
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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_vel: ! |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 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:15 202
|
||||
epsilon: 5e-12
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -11,7 +11,7 @@ prerequisites: ! |
|
|||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
change_box all triclinic
|
||||
fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0
|
||||
fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
global_scalar: 354.174797856098
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:15 202
|
||||
epsilon: 1e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:15 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -10,30 +10,30 @@ prerequisites: ! |
|
|||
fix nvt
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix test solute nvt temp 50.0 ${t_target} 1.0
|
||||
fix test solute nvt temp 50.0 ${t_target} 1.0 mtk no tchain 1
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
global_scalar: 179.044574049801
|
||||
global_scalar: 161.082193606418
|
||||
global_vector: ! |-
|
||||
12 2.6078478664321323 6.6637863198036085 40.18997747326029 1.5710404554535708 2.608163698906253 36.50529847474164 24.87519721322226 1.3242320822082072 7.986579250771192 11.771424504546436 0.6759004554293375 132.41124054362388
|
||||
4 6.3653490700601365 4.587389017747112 60.7164687353389 100.36572487107922
|
||||
run_pos: ! |2
|
||||
1 -2.7533706550557452e-01 2.4816765056530432e+00 -1.6955488715674966e-01
|
||||
2 3.0587429802439370e-01 2.9562473812129353e+00 -8.5576169644815669e-01
|
||||
3 -6.9899802604006089e-01 1.2374267349968160e+00 -6.2503109223349906e-01
|
||||
4 -1.5794050556091421e+00 1.4877793443357135e+00 -1.2512474023529847e+00
|
||||
5 -9.0086884050680227e-01 9.3129920701506963e-01 4.0097284244641557e-01
|
||||
6 2.7169065953530697e-01 2.5463791319325813e-01 -1.2578815327727202e+00
|
||||
7 3.4083174052567905e-01 -1.5818874114381182e-02 -2.4958992368026638e+00
|
||||
8 1.1691914710024363e+00 -4.8616676509739082e-01 -6.5769784931181707e-01
|
||||
9 1.3788276689117878e+00 -2.5327930422644596e-01 2.7574959850777531e-01
|
||||
10 2.0343577205529053e+00 -1.4439793624338155e+00 -9.7500686448077312e-01
|
||||
11 1.7904882524537262e+00 -1.9895535057086842e+00 -1.8864900440618644e+00
|
||||
12 3.0046058738997079e+00 -4.8966451307440667e-01 -1.6209544128676834e+00
|
||||
13 4.0480593934940616e+00 -8.9680991126610443e-01 -1.6392020283809987e+00
|
||||
14 2.6049301292089839e+00 -4.1276747357827598e-01 -2.6593318550912826e+00
|
||||
15 2.9726453384138738e+00 5.5891304096235317e-01 -1.2391210206060070e+00
|
||||
16 2.6630669022449776e+00 -2.4039335554136221e+00 5.0416130313600069e-03
|
||||
17 2.2232648974009139e+00 -2.0961265948667585e+00 1.1724421348698968e+00
|
||||
1 -2.7696909697757566e-01 2.4783666916735787e+00 -1.7050542371974803e-01
|
||||
2 3.0475247358534557e-01 2.9550852133930978e+00 -8.5567914575251569e-01
|
||||
3 -6.9739816438327773e-01 1.2400856795511155e+00 -6.2409863799710530e-01
|
||||
4 -1.5786703850642763e+00 1.4890498729340644e+00 -1.2508581595004804e+00
|
||||
5 -8.9877759710952576e-01 9.3309797898528990e-01 4.0148904545172498e-01
|
||||
6 2.7994521821983220e-01 2.4474061566700642e-01 -1.2668688023898995e+00
|
||||
7 3.4059860024034672e-01 -1.3530530648175014e-02 -2.4844099316976083e+00
|
||||
8 1.1674170384630289e+00 -4.8540349079508893e-01 -6.6471919231675081e-01
|
||||
9 1.3785602765851699e+00 -2.5381883183281273e-01 2.7313723672550161e-01
|
||||
10 2.0284846213605978e+00 -1.4380861607528830e+00 -9.7211494825708300e-01
|
||||
11 1.7913946552248519e+00 -1.9888180233714230e+00 -1.8859590750369315e+00
|
||||
12 3.0041472088806827e+00 -4.8958548297015908e-01 -1.6203323200317881e+00
|
||||
13 4.0473595725538498e+00 -8.9804811680951135e-01 -1.6390213905369104e+00
|
||||
14 2.6042857752267574e+00 -4.1148107203534806e-01 -2.6584020615701607e+00
|
||||
15 2.9731795843276339e+00 5.6016006278471708e-01 -1.2404481641085223e+00
|
||||
16 2.6589894088512205e+00 -2.4010363080271988e+00 1.5175729949308553e-02
|
||||
17 2.2261096224365753e+00 -2.0982906145850206e+00 1.1642076197266931e+00
|
||||
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
|
||||
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
|
||||
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
|
||||
|
|
@ -47,23 +47,23 @@ run_pos: ! |2
|
|||
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
|
||||
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
|
||||
run_vel: ! |2
|
||||
1 2.2445245892340204e-03 4.7487128057862333e-03 1.4619837116168558e-03
|
||||
2 1.0084343669975041e-03 5.0910517593348169e-04 -1.2130640873815998e-03
|
||||
3 -2.1332993620688614e-03 -4.1976038598038013e-03 -1.1500640424157180e-03
|
||||
4 -9.0914140305486067e-04 -1.6657262973604407e-03 5.7706442665965028e-04
|
||||
5 -2.9876609372791168e-03 -3.0898426011784779e-03 -8.4983278561836671e-04
|
||||
6 -1.1642521019219840e-02 1.3413525639904585e-02 1.0012151348346461e-02
|
||||
7 3.1005543214680976e-04 -2.7346169654281932e-03 -1.4413122485370886e-02
|
||||
8 2.2245228374731451e-03 -7.9091096104313562e-04 1.0135858951800634e-02
|
||||
9 1.7189590480927016e-04 1.6845245782079782e-03 4.1534191670077811e-03
|
||||
10 8.5121745566863766e-03 -8.7346855078607316e-03 -4.3800984803573969e-03
|
||||
11 -1.3335051232305493e-03 -7.7237515380443127e-04 -5.4565216746953329e-05
|
||||
12 4.2899626839791724e-04 4.6841613980800779e-05 -6.1525975022844355e-04
|
||||
13 -8.3680907320041363e-05 9.4072078037905861e-04 -6.2407932088723764e-05
|
||||
14 1.0666205750833010e-03 -8.2058579946006746e-04 -3.0797564752046763e-04
|
||||
15 4.1266996231999491e-04 -1.0317748843708570e-03 1.1581398427390108e-03
|
||||
16 5.3543911842249816e-03 -3.6749380283757137e-03 -1.3337362875836556e-02
|
||||
17 -3.8194156813072598e-03 2.7053464452988559e-03 1.0470720353395307e-02
|
||||
1 7.8424070606032009e-04 1.6957423585177817e-03 5.3293987045553042e-04
|
||||
2 2.8408938974665233e-04 6.3401186822596671e-05 -5.0702412121826309e-04
|
||||
3 -7.1943682951293387e-04 -1.5812016081414803e-03 -4.2848459956300902e-04
|
||||
4 -2.9398452847843030e-04 -5.5105638181201155e-04 3.0356108858991924e-04
|
||||
5 -1.0153174695903785e-03 -1.0991397270447010e-03 -2.9745984673366986e-04
|
||||
6 -4.2616664324255076e-03 4.9166230021219599e-03 3.9281549764140266e-03
|
||||
7 1.2690465637066298e-04 -1.0201658940305772e-03 -5.4345368878308906e-03
|
||||
8 8.3338080594941018e-04 -2.8041016920393470e-04 3.6768915167210169e-03
|
||||
9 1.2557498735649483e-05 6.4724399795980240e-04 1.3767564856324000e-03
|
||||
10 3.0640515606253464e-03 -3.1769374504099761e-03 -1.5482422096535847e-03
|
||||
11 -4.5803506169263681e-04 -2.2647716135831678e-04 6.0288357252089534e-05
|
||||
12 1.2114752302890638e-04 3.5392382149094706e-05 -1.8260516713062942e-04
|
||||
13 -1.2777289076283452e-04 2.4386857088712753e-04 -2.2245290738142125e-06
|
||||
14 3.7600485089664203e-04 -1.9387476208267205e-04 -1.5847965685025904e-05
|
||||
15 2.5123165119885843e-04 -2.8708143347183168e-04 3.3015492480754400e-04
|
||||
16 2.0107337298668473e-03 -1.3643226191731759e-03 -5.0826514203549545e-03
|
||||
17 -1.4578784011733559e-03 1.0116087441418126e-03 3.9228519733530611e-03
|
||||
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
|
||||
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
|
||||
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:15 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:15 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:16 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:16 202
|
||||
epsilon: 1e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sun Aug 9 01:35:09 202
|
||||
date_generated: Sun Aug 9 07:12:16 202
|
||||
epsilon: 1e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
|
|||
Loading…
Reference in New Issue