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update unit test inputs

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This commit is contained in:
Axel Kohlmeyer
2023-01-03 17:23:40 -05:00
parent 4a248798d5
commit 6a20e35edf
2 changed files with 131 additions and 127 deletions
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128
unittest/force-styles/tests/fix-timestep-nvt-psllod.yaml
View File

@ -1,7 +1,6 @@
---
lammps_version: 22 Dec 2022
tags: generated
date_generated: Sun Jan 1 12:26:05 2023
date_generated: Tue Jan 3 17:19:09 2023
epsilon: 5e-12
skip_tests:
prerequisites: ! |
@ -10,71 +9,74 @@ prerequisites: ! |
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
fix all all deform 2 xy final 2.0 remap v
variable gamma index 0.05
variable vx atom y*${gamma}
if $(step)==0 then "velocity all set v_vx NULL NULL sum yes"
fix all all deform 2 xy erate ${gamma} remap v
fix test all nvt/sllod temp 50.0 ${t_target} 1.0 psllod yes
input_file: in.fourmol
natoms: 29
global_scalar: 9642093.286379034
global_scalar: 2854867.1697558644
global_vector: ! |-
12 2146.9432527203057 1072.8299693560025 35837.928137134906 9606255.358241899 0 0 0 0 0 0 0 0
12 1167.0668964303359 582.8541838571305 19481.306509850383 2835385.863246014 0 0 0 0 0 0 0 0
run_pos: ! |2
1 1.0765144559203570e+00 2.4744162491392263e+00 -1.7157063892613067e-01
2 1.7211771647380463e+00 2.9512205871104609e+00 -8.5721661669391658e-01
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5 2.5418659599743254e-01 9.3443983463467895e-01 4.0187830807490954e-01
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27 -1.5160452061269085e+00 -4.3557129017570517e+00 2.1103699506125828e+00
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1 7.3766923105571358e-01 2.4745425115631381e+00 -1.7150321559212145e-01
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24 3.1529793979324401e+00 3.1517692477958761e+00 3.1555262612569699e+00
25 2.3961773755311784e+00 3.2756195279484714e+00 2.5088714725751604e+00
26 3.7513477858704301e+00 4.0121604598214713e+00 3.2133597352292220e+00
27 -1.6273511722770202e+00 -4.3557333906459954e+00 2.1103388391541440e+00
28 -2.3744938524038011e+00 -4.0202427421428917e+00 1.5821223930194463e+00
29 -9.0154250196648267e-01 -3.5993683848967324e+00 2.2680257402204091e+00
run_vel: ! |2
1 6.7780931630407504e-01 6.5014303469176576e-62 6.8248273465839962e-63
2 7.0961151000396472e-01 -3.9264160905484076e-62 -1.1822046620093735e-63
3 5.9570049921486223e-01 -2.9547821449181187e-62 4.7336139070844118e-63
4 6.1226658504745368e-01 -7.9436583549996351e-63 1.4410357107361889e-62
5 5.7516310301482443e-01 -6.4195838274523408e-62 -2.5870790439431026e-62
6 5.2852563135340713e-01 6.2556855957046573e-61 1.9406620253090985e-61
7 5.1214387866981204e-01 -9.2963001662549590e-62 -4.9505570615509555e-61
8 4.8059946115942748e-01 4.3526111210351096e-62 5.4731027465273473e-61
9 4.9599145691904600e-01 4.4007304571905192e-62 7.5828208220301433e-62
10 4.1726913670314936e-01 -5.3988571518366033e-61 -2.3088121550215207e-61
11 3.8037432529277154e-01 -2.9953971665851277e-63 1.4994282420197788e-62
12 4.8024212599743815e-01 -4.6757407969738463e-63 6.9823676923893615e-64
13 4.5276885181007781e-01 -2.7989415871388086e-62 -5.8296402738379504e-63
14 4.8565524766559615e-01 -6.5808298145106860e-64 -3.4430191434892509e-63
15 5.5039341518680573e-01 -2.0443067669577923e-62 1.4759401718211623e-62
16 3.5299617864387461e-01 -1.5211800996620554e-61 -5.0083797768144064e-61
17 3.7281209442364754e-01 1.0344500008968637e-61 3.8850729210895994e-61
18 7.1404109263542004e-01 5.5373757406073187e-63 -1.7780031396136914e-62
19 6.8831433882844717e-01 2.8478960269455498e-62 4.4432964966778687e-62
20 7.5839055955724788e-01 -5.0632038212910455e-62 2.6587336729621113e-62
21 2.4118426656574823e-01 7.0543391911012521e-63 -1.4463866091130079e-63
22 2.3248715482605051e-01 -5.1789592750531480e-63 -1.1855891059473135e-62
23 2.7443922299869911e-01 -2.2961454500243890e-62 1.7648338570244129e-62
24 7.2297681031070593e-01 7.6789618396059498e-63 1.0811858579676688e-62
25 7.3123243903912272e-01 1.3284102145767121e-62 -3.5332907038037348e-62
26 7.8033052946927350e-01 -4.3950911264975373e-62 -7.8541300016784545e-63
27 2.2247678398062801e-01 6.1067388985733226e-64 2.0614925059594874e-62
28 2.4483896011121670e-01 4.8137451656680968e-62 -6.8535481327337382e-62
29 2.7289733366797747e-01 -5.0568632527079182e-62 -1.3762170551821397e-62
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4 4.5919768180460213e-01 -6.1493933436381889e-36 6.5001492988802745e-36
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6 3.9637638800124680e-01 2.2068966032648931e-34 1.0145991376231060e-34
7 3.8410804818903493e-01 -3.6686393855848731e-35 -1.9564741985042386e-34
8 3.6044445720876200e-01 7.4601232742643210e-36 1.8489721871948319e-34
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19 5.1623422200556024e-01 9.3604554340506648e-36 1.5850254034795202e-35
20 5.6879641471194298e-01 -1.5609359591659303e-35 8.8070498729597009e-36
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24 5.4223134481326019e-01 1.5141491823979144e-36 3.5248099786960212e-36
25 5.4842320602394556e-01 3.8812169659023934e-36 -1.2261583985187966e-35
26 5.8525406175525085e-01 -9.9308682506483793e-36 -1.8201170311975618e-36
27 1.6685679719496241e-01 -6.0455970911467563e-37 6.6604942772249726e-36
28 1.8362680298442527e-01 1.5809202035279489e-35 -2.2926494732590911e-35
29 2.0467857431672881e-01 -1.3393001700153206e-35 -3.6636010064204463e-36
...

130
unittest/force-styles/tests/fix-timestep-nvt-sllod.yaml
View File

@ -1,7 +1,6 @@
---
lammps_version: 22 Dec 2022
tags: generated
date_generated: Sun Jan 1 12:26:00 2023
date_generated: Tue Jan 3 17:19:09 2023
epsilon: 5e-12
skip_tests:
prerequisites: ! |
@ -10,71 +9,74 @@ prerequisites: ! |
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
fix all all deform 2 xy final 2.0 remap v
fix test all nvt/sllod temp 50.0 ${t_target} 1.0
variable gamma index 0.05
variable vx atom y*${gamma}
if $(step)==0 then "velocity all set v_vx NULL NULL sum yes"
fix all all deform 2 xy erate ${gamma} remap v
fix test all nvt/sllod temp 50.0 ${t_target} 1.0 psllod no
input_file: in.fourmol
natoms: 29
global_scalar: 9642093.286379034
global_scalar: 2854867.1697558644
global_vector: ! |-
12 2146.9432527203057 1072.8299693560025 35837.928137134906 9606255.358241899 0 0 0 0 0 0 0 0
12 1167.0668964303359 582.8541838571305 19481.306509850383 2835385.863246014 0 0 0 0 0 0 0 0
run_pos: ! |2
1 1.0765144559203570e+00 2.4744162491392263e+00 -1.7157063892613067e-01
2 1.7211771647380463e+00 2.9512205871104609e+00 -8.5721661669391658e-01
3 4.9635322353716571e-01 1.2425767224774784e+00 -6.2267315907425935e-01
4 -3.5309081191258596e-01 1.4911153640404944e+00 -1.2483861334935469e+00
5 2.5418659599743254e-01 9.3443983463467895e-01 4.0187830807490954e-01
6 1.3428231839724720e+00 2.3638965139354529e-01 -1.2778300958522602e+00
7 1.3647196005872582e+00 -1.0911585164842919e-02 -2.4728766688900716e+00
8 2.1268117755808431e+00 -4.8377867790864659e-01 -6.6939236543020009e-01
9 2.3696312200329155e+00 -2.5289768678866409e-01 2.7013247890776881e-01
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11 2.5532443289775513e+00 -1.9872576862068678e+00 -1.8838740384483179e+00
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2 1.3664612528682669e+00 2.9513079914030929e+00 -8.5728427260886253e-01
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16 3.1848210365073433e+00 -2.3981796396728949e+00 2.3939136626907498e-02
17 2.7876270656144042e+00 -2.1004939222590853e+00 1.1560660679674388e+00
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22 4.7170760198580988e+00 -4.2055811767551088e+00 -4.4654878517895158e+00
23 6.1493858803934662e+00 -3.5762372876530470e+00 -3.8819088926442529e+00
24 3.1529793979324401e+00 3.1517692477958761e+00 3.1555262612569699e+00
25 2.3961773755311784e+00 3.2756195279484714e+00 2.5088714725751604e+00
26 3.7513477858704301e+00 4.0121604598214713e+00 3.2133597352292220e+00
27 -1.6273511722770202e+00 -4.3557333906459954e+00 2.1103388391541440e+00
28 -2.3744938524038011e+00 -4.0202427421428917e+00 1.5821223930194463e+00
29 -9.0154250196648267e-01 -3.5993683848967324e+00 2.2680257402204091e+00
run_vel: ! |2
1 6.7780931630407504e-01 6.5014303469176576e-62 6.8248273465839962e-63
2 7.0961151000396472e-01 -3.9264160905484076e-62 -1.1822046620093735e-63
3 5.9570049921486223e-01 -2.9547821449181187e-62 4.7336139070844118e-63
4 6.1226658504745368e-01 -7.9436583549996351e-63 1.4410357107361889e-62
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...