punt again
This commit is contained in:
alphataubio
@ -1,80 +0,0 @@
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---
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lammps_version: 27 Jun 2024
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tags: generated
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date_generated: Thu Aug 1 00:19:04 2024
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epsilon: 2e-14
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skip_tests:
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prerequisites: ! |
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atom full
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fix cmap
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test all cmap charmm36.cmap
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fix_modify test energy yes
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input_file: in.cmap
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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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run_pos: ! |2
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1 -2.7045576931365384e-01 2.4912153915127910e+00 -1.6695660174193144e-01
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2 3.1006650885653392e-01 2.9612066384818774e+00 -8.5468359240877056e-01
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3 -7.0398718670996596e-01 1.2305509689997693e+00 -6.2777234357568623e-01
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4 -1.5814449350624078e+00 1.4843404724798535e+00 -1.2538273456433655e+00
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5 -9.0783243756685006e-01 9.2526534460922938e-01 3.9949965943785426e-01
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6 2.4859337464110062e-01 2.8395437677292801e-01 -1.2315849919995718e+00
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7 3.4129121643837462e-01 -2.3102788529791828e-02 -2.5291407998329900e+00
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8 1.1743406680717965e+00 -4.8860189094234913e-01 -6.3780684414657063e-01
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9 1.3800528609303513e+00 -2.5274652114108015e-01 2.8354186861628400e-01
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10 2.0510776838326117e+00 -1.4602212365720617e+00 -9.8289749648832170e-01
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11 1.7878063062190042e+00 -1.9921840498876129e+00 -1.8890528117809133e+00
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12 3.0062653102416346e+00 -4.9030348819064951e-01 -1.6234817573863822e+00
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13 4.0515398561601499e+00 -8.9202280298994308e-01 -1.6400070473765287e+00
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14 2.6066954671851068e+00 -4.1789389390575277e-01 -2.6634066414774398e+00
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15 2.9697386898129197e+00 5.5405474601205984e-01 -1.2343532907729176e+00
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16 2.6747029564056741e+00 -2.4124117273842192e+00 -2.3434860532736367e-02
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17 2.2153579387356999e+00 -2.0897987524705992e+00 1.1963152377872239e+00
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18 2.1369285315978819e+00 3.0156108277459790e+00 -3.5183940657539963e+00
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19 1.5355811460020863e+00 2.6255306350384799e+00 -4.2354168844939002e+00
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20 2.7727385869610495e+00 3.6933911950960656e+00 -3.9313456335665453e+00
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21 4.9040149976454908e+00 -4.0752342739930612e+00 -3.6210280393155685e+00
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22 4.3584283483000474e+00 -4.2126170417598745e+00 -4.4609852540369923e+00
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23 5.7439382608753773e+00 -3.5821957713386881e+00 -3.8766362488100117e+00
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24 2.0689237180918769e+00 3.1513348704499196e+00 3.1550384095102570e+00
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25 1.3045090135211659e+00 3.2665689836321810e+00 2.5111204914634193e+00
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26 2.5809239161761726e+00 4.0117601377202847e+00 3.2212062405016724e+00
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27 -1.9611007896081207e+00 -4.3563573211261462e+00 2.1098614022771494e+00
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28 -2.7473545914982185e+00 -4.0200829741975630e+00 1.5830064034427631e+00
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29 -1.3125994707851243e+00 -3.5962514442513154e+00 2.2746344518754498e+00
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run_vel: ! |2
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1 8.1702074645354263e-03 1.6515202117650986e-02 4.7941469336088534e-03
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2 5.4793033469769841e-03 5.1464824735920319e-03 -1.4591356769853548e-03
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3 -8.2335058988087587e-03 -1.2926663429897282e-02 -4.0922324315820231e-03
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4 -3.3968512986425896e-03 -5.9586658523124144e-03 -1.0756650770777734e-03
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5 -1.1658826051209279e-02 -1.1193993209032561e-02 -2.8787337175040129e-03
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6 -3.9380810946715861e-02 4.7658078376635958e-02 3.6984166084389578e-02
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7 7.6859250359065487e-04 -1.0596844346008383e-02 -5.1474108818315739e-02
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8 7.8658367472618524e-03 -3.3020166182538553e-03 3.4576616847351263e-02
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9 1.5651759825792155e-03 3.7379367797178631e-03 1.5051270508251535e-02
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10 2.9209115027410210e-02 -2.9079636336334622e-02 -1.4693353834959967e-02
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11 -4.7791036632847351e-03 -3.7420517412193981e-03 -2.3314072395415053e-03
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12 2.2371540751205394e-03 -5.1178724927781723e-04 -3.3452354485908379e-03
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13 2.7521535591674470e-03 5.8111658360700744e-03 -8.0472550021755981e-04
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14 3.5228591162840489e-03 -5.7968032496769481e-03 -3.9605392790085618e-03
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15 -1.6484125488189587e-03 -6.0254944267966555e-03 6.1452231213603593e-03
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16 1.8681533496201778e-02 -1.3262182433081761e-02 -4.5636846184444781e-02
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17 -1.2895956946875307e-02 9.7523042076136327e-03 3.7296862271497824e-02
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18 -8.3844604949622544e-04 -1.0959331979630918e-03 -1.8883231141051712e-03
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19 1.2400642737389216e-03 -2.5031680516680289e-03 7.2633208828032422e-03
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20 3.5619032388416552e-03 4.6664333858458936e-03 4.9145981095079193e-03
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21 -1.4645071159471662e-03 -2.7242209180838758e-04 7.1272665704736585e-04
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22 -6.8856986268787035e-03 -4.2649670960839070e-03 5.6565289286038072e-04
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23 6.0446701004681610e-03 -1.3999558207043038e-03 2.5817272842782119e-03
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24 3.1797174259548137e-04 -9.9409313510120316e-04 1.4885702447403561e-04
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25 1.1518919433985852e-04 -4.3777019831790272e-03 -8.8058800262529524e-04
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26 2.0489472664324440e-03 2.7810807643201753e-03 4.3249553258435623e-03
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27 4.8891848045180331e-04 -1.0464891567315256e-03 2.4353637884337831e-04
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28 -6.2510920436768891e-03 1.4107986848621819e-03 -1.8406053609070112e-03
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29 6.4221263686005782e-04 3.1280619277518889e-03 3.7257842641040153e-03
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...
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