80 lines
4.9 KiB
YAML
80 lines
4.9 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:00 2022
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix rigid/nve
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pre_commands: ! ""
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post_commands: ! |
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variable t_target delete
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fix test solute rigid/nve single
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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: ! |-
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-1.3754817467882767e+03 -1.4228425246441275e+03 -3.6087196200592489e+03 8.7407043142559303e+02 2.1665316510426268e+02 -6.0480791467747542e+02
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global_scalar: 4.531423038570333
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run_pos: ! |2
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1 -2.7899546859706881e-01 2.4731857340427750e+00 -1.7290667720866193e-01
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2 3.0296221616781649e-01 2.9517129917211218e+00 -8.5798904365338713e-01
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3 -6.9368802362172777e-01 1.2445115422148878e+00 -6.2281111185285920e-01
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4 -1.5764879646739900e+00 1.4919714416721197e+00 -1.2492069413381908e+00
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5 -8.9434512967965252e-01 9.3651699743522254e-01 4.0191726569953845e-01
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6 2.9454439635066831e-01 2.2724545796942719e-01 -1.2845195052894431e+00
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7 3.4049112905319934e-01 -9.4655677384814507e-03 -2.4634480019885556e+00
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8 1.1644354555589707e+00 -4.8367776651303718e-01 -6.7663643931662931e-01
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9 1.3781717822376129e+00 -2.5332509534954067e-01 2.6864954447021949e-01
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10 2.0186368605646337e+00 -1.4285861423742481e+00 -9.6712491246329535e-01
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11 1.7929137227202196e+00 -1.9875455388073511e+00 -1.8836565351901273e+00
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12 3.0032775230343667e+00 -4.8983022415922672e-01 -1.6190248016125368e+00
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13 4.0448964161972993e+00 -9.0213155125590028e-01 -1.6385398398261621e+00
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14 2.6035151245156412e+00 -4.0874995488520105e-01 -2.6555999073601511e+00
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15 2.9761196776308623e+00 5.6287237451808192e-01 -1.2442626194415292e+00
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16 2.6517373020764632e+00 -2.3957035509096389e+00 3.3389262134244646e-02
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17 2.2311114923824555e+00 -2.1018393229880719e+00 1.1496088522768189e+00
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18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
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19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
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20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
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21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
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22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
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23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
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24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
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25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
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26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
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27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
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28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
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run_vel: ! |2
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1 4.7093296226164550e-04 2.6351124312060223e-04 -4.4905063547613568e-04
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2 4.9594635271876775e-04 9.4561409237174846e-05 -5.4581325723053790e-04
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3 3.3306088119081919e-04 2.3224949911015709e-04 -2.3659435306899653e-04
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4 3.3692332940285361e-04 2.1926824120528752e-04 -2.4716611858555457e-04
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5 3.3642541894622217e-04 4.1797578053944250e-04 -1.8011323945926332e-04
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6 2.0926870695908031e-04 2.6449376032433555e-05 -1.0508922741401509e-04
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7 1.4629046128363305e-04 -1.6873362379725323e-04 -6.8353900724087087e-05
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8 1.5844098346817862e-04 3.7728756087615553e-05 -1.9162577392847385e-05
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9 2.1299357198252531e-04 1.6917133003967874e-04 -6.3528006071188683e-05
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10 5.4261569071251603e-05 -9.4655546204709643e-05 1.0511372702289179e-04
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11 -3.2194218121513917e-05 -2.2025090185605342e-04 2.0300208519291412e-04
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12 1.2640585449265036e-04 -2.9851081600945991e-04 -7.9476186245599681e-05
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13 8.4523551795123310e-05 -4.0583140303606936e-04 -4.7550925831962545e-05
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14 9.9954071734181717e-05 -4.2610809338914382e-04 -7.9255453072696249e-05
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15 2.4417483202631243e-04 -2.3521005781666407e-04 -2.4875292755154228e-04
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16 -9.0959360838797421e-06 3.7773746063106756e-06 2.4035204669042973e-04
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17 5.7507084250803101e-05 2.2629200960629499e-04 2.0686926033796699e-04
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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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21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
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22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
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23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
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24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
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25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
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26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
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...
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