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Merge remote-tracking branch 'github/develop' into pair_style_tutorial

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This commit is contained in:
Axel Kohlmeyer
2023-03-02 10:34:31 -05:00
parent c1e14e09f3 2979296c02
commit 2f0aff7b78
80 changed files with 9595 additions and 434 deletions
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82
unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 8 Feb 2023
date_generated: Thu Feb 23 00:40:51 2023
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/lepton
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/lepton ylo EDGE "k*(r-rc)^2;k=100.0" 5.0 yhi EDGE "k*(r-rc)^2;k=100.0" 5.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 -7.2422093200265749e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 42.69977443532441
global_vector: ! |-
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run_pos: ! |2
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run_vel: ! |2
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...

124
unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
lammps_version: 8 Feb 2023
date_generated: Thu Feb 23 15:26:55 2023
epsilon: 4e-14
skip_tests:
prerequisites: ! |
@ -15,68 +15,68 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
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global_scalar: -715.4154062573953
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global_scalar: -860.4604684981359
global_vector: ! |-
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run_pos: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml Normal file
View File

@ -0,0 +1,82 @@
---
lammps_version: 8 Feb 2023
date_generated: Thu Feb 23 00:56:30 2023
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/table
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/table linear 2000 ylo EDGE ${input_dir}/wall.table HARMONIC 4.0 yhi EDGE ${input_dir}/wall.table HARMONIC 4.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
2 0 0
run_pos: ! |2
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6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00
7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
8 1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01
9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
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11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
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14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
15 2.9695287185712913e+00 5.5422613165234025e-01 -1.2342022021790127e+00
16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
18 2.1369701704080528e+00 3.0158507413593689e+00 -3.5179348337197793e+00
19 1.5355837136080202e+00 2.6255292355367410e+00 -4.2353987779869007e+00
20 2.7727573003170809e+00 3.6923910440725227e+00 -3.9330842459580020e+00
21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
24 2.0689243582422630e+00 3.1513346907271012e+00 3.1550389754828800e+00
25 1.3045351331492134e+00 3.2665125705842848e+00 2.5111855257433504e+00
26 2.5809237402711274e+00 4.0117602605482832e+00 3.2212060529089896e+00
27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
1 8.1705744183262381e-03 1.6516406176274288e-02 4.7902264318912917e-03
2 5.4501493445687802e-03 5.1791699408496412e-03 -1.4372931530376625e-03
3 -8.2298292722385660e-03 -1.2926551614621376e-02 -4.0984181178163838e-03
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6 -3.9676663166400034e-02 4.6817061464710256e-02 3.7148491979476124e-02
7 9.1033953013898666e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
8 7.9064712058855742e-03 -3.3507254552631780e-03 3.4557098492564629e-02
9 1.5644176117320923e-03 3.7365546102722164e-03 1.5047408822037646e-02
10 2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02
11 -4.7835961513517542e-03 -3.7481385134185211e-03 -2.3464104142290089e-03
12 2.2696451841920681e-03 -3.4774154398130373e-04 -3.0640770327796979e-03
13 2.7531740451953164e-03 5.8171061612840502e-03 -7.9467454022160680e-04
14 3.5246182371994213e-03 -5.7939995585585529e-03 -3.9478431172751361e-03
15 -1.8547943640122950e-03 -5.8554729942777795e-03 6.2938485140538675e-03
16 1.8681499973445252e-02 -1.3262466204585334e-02 -4.5638651457003250e-02
17 -1.2896269981100378e-02 9.7527665265956451e-03 3.7296535360836762e-02
18 -8.0065795562956103e-04 -8.6270473963802124e-04 -1.4483040662692239e-03
19 1.2452390821512348e-03 -2.5061097135903924e-03 7.2998631029991060e-03
20 3.5930057870507443e-03 3.6938851567332597e-03 3.2322732161078646e-03
21 -1.4689219756961610e-03 -2.7352107824530291e-04 7.0581625180892197e-04
22 -7.0694199165145105e-03 -4.2577148692717545e-03 2.8079117911323598e-04
23 6.0446963236685230e-03 -1.4000131545098772e-03 2.5819754799379716e-03
24 3.1926367902287880e-04 -9.9445664749276221e-04 1.4999996959365317e-04
25 1.3789754514814532e-04 -4.4335894884532673e-03 -8.1808136725080173e-04
26 2.0485904035217588e-03 2.7813358633835962e-03 4.3245727149206761e-03
27 4.5604120293369840e-04 -1.0305523026921111e-03 2.1188058381358413e-04
28 -6.2544520861855151e-03 1.4127711176146879e-03 -1.8429821884794260e-03
29 6.4110631534402174e-04 3.1273432719593824e-03 3.7253671105656736e-03
...

82
unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 8 Feb 2023
date_generated: Thu Feb 23 00:56:30 2023
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/table
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/table spline 200 ylo EDGE ${input_dir}/wall.table HARMONIC 4.0 yhi EDGE ${input_dir}/wall.table HARMONIC 4.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
2 0 0
run_pos: ! |2
1 -2.7045559775384032e-01 2.4912159905679729e+00 -1.6695851791541888e-01
2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
3 -7.0398551400789477e-01 1.2305509955830618e+00 -6.2777526944456274e-01
4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00
5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01
6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00
7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
8 1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01
9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
15 2.9695287185712913e+00 5.5422613165234025e-01 -1.2342022021790127e+00
16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
18 2.1369701704080528e+00 3.0158507413593689e+00 -3.5179348337197793e+00
19 1.5355837136080202e+00 2.6255292355367410e+00 -4.2353987779869007e+00
20 2.7727573003170809e+00 3.6923910440725227e+00 -3.9330842459580020e+00
21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
24 2.0689243582422630e+00 3.1513346907271012e+00 3.1550389754828800e+00
25 1.3045351331492134e+00 3.2665125705842848e+00 2.5111855257433504e+00
26 2.5809237402711274e+00 4.0117602605482832e+00 3.2212060529089896e+00
27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
1 8.1705744183262381e-03 1.6516406176274288e-02 4.7902264318912917e-03
2 5.4501493445687802e-03 5.1791699408496412e-03 -1.4372931530376625e-03
3 -8.2298292722385660e-03 -1.2926551614621376e-02 -4.0984181178163838e-03
4 -3.7699042590093549e-03 -6.5722892098813894e-03 -1.1184640360133316e-03
5 -1.1021961004346581e-02 -9.8906780939336057e-03 -2.8410737829284403e-03
6 -3.9676663166400034e-02 4.6817061464710256e-02 3.7148491979476124e-02
7 9.1033953013898666e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
8 7.9064712058855742e-03 -3.3507254552631780e-03 3.4557098492564629e-02
9 1.5644176117320923e-03 3.7365546102722164e-03 1.5047408822037646e-02
10 2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02
11 -4.7835961513517542e-03 -3.7481385134185211e-03 -2.3464104142290089e-03
12 2.2696451841920681e-03 -3.4774154398130373e-04 -3.0640770327796979e-03
13 2.7531740451953164e-03 5.8171061612840502e-03 -7.9467454022160680e-04
14 3.5246182371994213e-03 -5.7939995585585529e-03 -3.9478431172751361e-03
15 -1.8547943640122950e-03 -5.8554729942777795e-03 6.2938485140538675e-03
16 1.8681499973445252e-02 -1.3262466204585334e-02 -4.5638651457003250e-02
17 -1.2896269981100378e-02 9.7527665265956451e-03 3.7296535360836762e-02
18 -8.0065795562956103e-04 -8.6270473963802124e-04 -1.4483040662692239e-03
19 1.2452390821512348e-03 -2.5061097135903924e-03 7.2998631029991060e-03
20 3.5930057870507443e-03 3.6938851567332597e-03 3.2322732161078646e-03
21 -1.4689219756961610e-03 -2.7352107824530291e-04 7.0581625180892197e-04
22 -7.0694199165145105e-03 -4.2577148692717545e-03 2.8079117911323598e-04
23 6.0446963236685230e-03 -1.4000131545098772e-03 2.5819754799379716e-03
24 3.1926367902287880e-04 -9.9445664749276221e-04 1.4999996959365317e-04
25 1.3789754514814532e-04 -4.4335894884532673e-03 -8.1808136725080173e-04
26 2.0485904035217588e-03 2.7813358633835962e-03 4.3245727149206761e-03
27 4.5604120293369840e-04 -1.0305523026921111e-03 2.1188058381358413e-04
28 -6.2544520861855151e-03 1.4127711176146879e-03 -1.8429821884794260e-03
29 6.4110631534402174e-04 3.1273432719593824e-03 3.7253671105656736e-03
...

204
unittest/force-styles/tests/wall.table Normal file
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@ -0,0 +1,204 @@
# DATE: 2023-02-23 UNITS: real
HARMONIC
N 200 FP 200.000000006796 200.000000002102
1 0.02 1584.04 796
2 0.04 1568.16 792
3 0.06 1552.36 788
4 0.08 1536.64 784
5 0.1 1521 780
6 0.12 1505.44 776
7 0.14 1489.96 772
8 0.16 1474.56 768
9 0.18 1459.24 764
10 0.2 1444 760
11 0.22 1428.84 756
12 0.24 1413.76 752
13 0.26 1398.76 748
14 0.28 1383.84 744
15 0.3 1369 740
16 0.32 1354.24 736
17 0.34 1339.56 732
18 0.36 1324.96 728
19 0.38 1310.44 724
20 0.4 1296 720
21 0.42 1281.64 716
22 0.44 1267.36 712
23 0.46 1253.16 708
24 0.48 1239.04 704
25 0.5 1225 700
26 0.52 1211.04 696
27 0.54 1197.16 692
28 0.56 1183.36 688
29 0.58 1169.64 684
30 0.6 1156 680
31 0.62 1142.44 676
32 0.64 1128.96 672
33 0.66 1115.56 668
34 0.68 1102.24 664
35 0.7 1089 660
36 0.72 1075.84 656
37 0.74 1062.76 652
38 0.76 1049.76 648
39 0.78 1036.84 644
40 0.8 1024 640
41 0.82 1011.24 636
42 0.84 998.56 632
43 0.86 985.96 628
44 0.88 973.44 624
45 0.9 961 620
46 0.92 948.64 616
47 0.94 936.36 612
48 0.96 924.16 608
49 0.98 912.04 604
50 1 900 600
51 1.02 888.04 596
52 1.04 876.16 592
53 1.06 864.36 588
54 1.08 852.64 584
55 1.1 841 580
56 1.12 829.44 576
57 1.14 817.96 572
58 1.16 806.56 568
59 1.18 795.24 564
60 1.2 784 560
61 1.22 772.84 556
62 1.24 761.76 552
63 1.26 750.76 548
64 1.28 739.84 544
65 1.3 729 540
66 1.32 718.24 536
67 1.34 707.56 532
68 1.36 696.96 528
69 1.38 686.44 524
70 1.4 676 520
71 1.42 665.64 516
72 1.44 655.36 512
73 1.46 645.16 508
74 1.48 635.04 504
75 1.5 625 500
76 1.52 615.04 496
77 1.54 605.16 492
78 1.56 595.36 488
79 1.58 585.64 484
80 1.6 576 480
81 1.62 566.44 476
82 1.64 556.96 472
83 1.66 547.56 468
84 1.68 538.24 464
85 1.7 529 460
86 1.72 519.84 456
87 1.74 510.76 452
88 1.76 501.76 448
89 1.78 492.84 444
90 1.8 484 440
91 1.82 475.24 436
92 1.84 466.56 432
93 1.86 457.96 428
94 1.88 449.44 424
95 1.9 441 420
96 1.92 432.64 416
97 1.94 424.36 412
98 1.96 416.16 408
99 1.98 408.04 404
100 2 400 400
101 2.02 392.04 396
102 2.04 384.16 392
103 2.06 376.36 388
104 2.08 368.64 384
105 2.1 361 380
106 2.12 353.44 376
107 2.14 345.96 372
108 2.16 338.56 368
109 2.18 331.24 364
110 2.2 324 360
111 2.22 316.84 356
112 2.24 309.76 352
113 2.26 302.76 348
114 2.28 295.84 344
115 2.3 289 340
116 2.32 282.24 336
117 2.34 275.56 332
118 2.36 268.96 328
119 2.38 262.44 324
120 2.4 256 320
121 2.42 249.64 316
122 2.44 243.36 312
123 2.46 237.16 308
124 2.48 231.04 304
125 2.5 225 300
126 2.52 219.04 296
127 2.54 213.16 292
128 2.56 207.36 288
129 2.58 201.64 284
130 2.6 196 280
131 2.62 190.44 276
132 2.64 184.96 272
133 2.66 179.56 268
134 2.68 174.24 264
135 2.7 169 260
136 2.72 163.84 256
137 2.74 158.76 252
138 2.76 153.76 248
139 2.78 148.84 244
140 2.8 144 240
141 2.82 139.24 236
142 2.84 134.56 232
143 2.86 129.96 228
144 2.88 125.44 224
145 2.9 121 220
146 2.92 116.64 216
147 2.94 112.36 212
148 2.96 108.16 208
149 2.98 104.04 204
150 3 100 200
151 3.02 96.04 196
152 3.04 92.16 192
153 3.06 88.36 188
154 3.08 84.64 184
155 3.1 81 180
156 3.12 77.44 176
157 3.14 73.96 172
158 3.16 70.56 168
159 3.18 67.24 164
160 3.2 64 160
161 3.22 60.84 156
162 3.24 57.76 152
163 3.26 54.76 148
164 3.28 51.84 144
165 3.3 49 140
166 3.32 46.24 136
167 3.34 43.56 132
168 3.36 40.96 128
169 3.38 38.44 124
170 3.4 36 120
171 3.42 33.64 116
172 3.44 31.36 112
173 3.46 29.16 108
174 3.48 27.04 104
175 3.5 25 100
176 3.52 23.04 96
177 3.54 21.16 92
178 3.56 19.36 88
179 3.58 17.64 84
180 3.6 16 80
181 3.62 14.44 76
182 3.64 12.96 72
183 3.66 11.56 68
184 3.68 10.24 64
185 3.7 8.99999999999999 60
186 3.72 7.83999999999999 56
187 3.74 6.75999999999999 52
188 3.76 5.75999999999999 48
189 3.78 4.83999999999999 44
190 3.8 3.99999999999999 39.9999999999999
191 3.82 3.23999999999999 35.9999999999999
192 3.84 2.55999999999999 31.9999999999999
193 3.86 1.96 28
194 3.88 1.44 24
195 3.9 1 20
196 3.92 0.640000000000001 16
197 3.94 0.360000000000001 12
198 3.96 0.16 8.00000000000001
199 3.98 0.0400000000000001 4
200 4 0 -0