84 lines
5.0 KiB
YAML
84 lines
5.0 KiB
YAML
---
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lammps_version: 3 Aug 2022
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date_generated: Mon Aug 15 01:14:02 2022
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epsilon: 4e-14
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skip_tests:
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prerequisites: ! |
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atom full
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fix wall/region
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pre_commands: ! |
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boundary f f f
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post_commands: ! |
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fix move all nve
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region box block EDGE EDGE EDGE EDGE EDGE EDGE
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fix test solute wall/region box harmonic 0.1 1.0 1.0
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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global_scalar: 0
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global_vector: ! |-
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3 0 0 0
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run_pos: ! |2
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1 -2.7045559775384026e-01 2.4912159905679729e+00 -1.6695851791541885e-01
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2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
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3 -7.0398551400789466e-01 1.2305509955830618e+00 -6.2777526944456274e-01
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4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00
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5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01
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6 2.4831720524855988e-01 2.8313021497871271e-01 -1.2314233331711453e+00
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7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
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8 1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
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9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
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10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
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11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
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12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
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13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
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14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
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15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00
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16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
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17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
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18 2.1369701704094664e+00 3.0158507413593139e+00 -3.5179348337135590e+00
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19 1.5355837135395243e+00 2.6255292354730009e+00 -4.2353987771401354e+00
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20 2.7727573003748263e+00 3.6923910441179069e+00 -3.9330842453167185e+00
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21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
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22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
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23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
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24 2.0689243582454213e+00 3.1513346907303501e+00 3.1550389751128463e+00
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25 1.3045351331414130e+00 3.2665125705869009e+00 2.5111855257365274e+00
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26 2.5809237402714267e+00 4.0117602605512728e+00 3.2212060528800821e+00
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27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
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28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
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29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
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run_vel: ! |2
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1 8.1705744183262832e-03 1.6516406176274298e-02 4.7902264318913212e-03
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2 5.4501493445687828e-03 5.1791699408496412e-03 -1.4372931530376577e-03
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3 -8.2298292722385591e-03 -1.2926551614621364e-02 -4.0984181178163734e-03
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4 -3.7699042590093506e-03 -6.5722892098813894e-03 -1.1184640360133316e-03
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5 -1.1021961004346575e-02 -9.8906780939336039e-03 -2.8410737829284390e-03
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6 -3.9676663166400027e-02 4.6817061464710263e-02 3.7148491979476131e-02
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7 9.1033953013898753e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
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8 7.9064712058855742e-03 -3.3507254552631585e-03 3.4557098492564643e-02
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9 1.5644176117320938e-03 3.7365546102722208e-03 1.5047408822037651e-02
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10 2.9201446820573192e-02 -2.9249578745486140e-02 -1.5018077424322544e-02
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11 -4.7835961513517542e-03 -3.7481385134185211e-03 -2.3464104142290089e-03
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12 2.2696451841920672e-03 -3.4774154398129641e-04 -3.0640770327796966e-03
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13 2.7531740451953164e-03 5.8171061612840502e-03 -7.9467454022160669e-04
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14 3.5246182371994205e-03 -5.7939995585585538e-03 -3.9478431172751361e-03
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15 -1.8547943640122950e-03 -5.8554729942777778e-03 6.2938485140538675e-03
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16 1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
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17 -1.2896269981100378e-02 9.7527665265956451e-03 3.7296535360836762e-02
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18 -8.0065795274987550e-04 -8.6270473974390637e-04 -1.4483040536385791e-03
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19 1.2452390067376827e-03 -2.5061097800836321e-03 7.2998639311871857e-03
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20 3.5930058460518109e-03 3.6938852051849871e-03 3.2322738480194727e-03
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21 -1.4689219756961610e-03 -2.7352107824530291e-04 7.0581625180892197e-04
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22 -7.0694199165145105e-03 -4.2577148692717545e-03 2.8079117911323598e-04
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23 6.0446963236685230e-03 -1.4000131545098772e-03 2.5819754799379716e-03
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24 3.1926368451268083e-04 -9.9445664487428820e-04 1.4999960207062409e-04
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25 1.3789752933078488e-04 -4.4335894831520756e-03 -8.1808138106080120e-04
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26 2.0485904023409989e-03 2.7813358660936129e-03 4.3245726853349256e-03
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27 4.5604120293369840e-04 -1.0305523026921111e-03 2.1188058381358413e-04
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28 -6.2544520861855151e-03 1.4127711176146879e-03 -1.8429821884794260e-03
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29 6.4110631534402174e-04 3.1273432719593824e-03 3.7253671105656736e-03
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...
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