79 lines
4.8 KiB
YAML
79 lines
4.8 KiB
YAML
---
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lammps_version: 17 Apr 2024
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tags: generated
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date_generated: Fri Jun 7 18:46:06 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 nve
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fix dt/reset
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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 solute dt/reset 1 0.01 2.0 0.2 units box
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input_file: in.fourmol
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natoms: 29
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global_scalar: 0
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run_pos: ! |2
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1 -1.6003377766874999e-01 2.6762166232400166e+00 -1.4936198894132252e-01
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2 4.0388792147192171e-01 3.0016792134808377e+00 -9.6012471812088940e-01
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3 -9.5861672145544596e-01 1.4006448501969666e+00 -4.7523013824515242e-01
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4 -1.8684076444250182e+00 1.3936066630535586e+00 -1.2096281822842589e+00
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5 -1.3828352364535943e+00 5.5713190303446003e-01 3.2483346806400420e-01
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6 3.8902193600951918e-01 2.8983391365961980e-01 -1.2786453119030559e+00
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7 2.1308644089739190e-01 2.3893096479650891e-02 -2.8533562607981837e+00
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8 1.1713907702336703e+00 -5.4824157200182999e-01 -3.5474301311591194e-01
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9 1.4312255630566806e+00 -1.6825397280194601e-01 6.4897482312543942e-01
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10 2.0999934296344280e+00 -1.4756822191818522e+00 -1.0961458964943600e+00
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11 1.6136515423746935e+00 -2.2315871773670337e+00 -2.0153939978381046e+00
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12 3.1446841055370309e+00 -5.2272908553583397e-01 -1.7328866905133364e+00
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13 4.1983416261080651e+00 -7.5607034884796409e-01 -1.7022915947067430e+00
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14 2.8031225444646126e+00 -4.1202381193019999e-01 -2.7725148117041858e+00
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15 2.9478916913695685e+00 3.8931768726108196e-01 -1.1115662176051737e+00
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16 2.8611528618670774e+00 -2.5789125176712790e+00 4.7601902400593712e-02
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17 2.1966535354601335e+00 -2.0665043477608225e+00 1.2694120809585372e+00
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18 2.1456060097881458e+00 3.0156410956262585e+00 -3.5095343446182317e+00
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19 1.5415465073885906e+00 2.5991408873906559e+00 -4.2197918963157743e+00
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20 2.7551206841726783e+00 3.6877096517525496e+00 -3.9154044800645496e+00
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21 4.8888466281714225e+00 -4.0748616166802885e+00 -3.6204075030876233e+00
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22 4.2989113951906681e+00 -4.2581560593222179e+00 -4.4226487298778574e+00
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23 5.7672620091673199e+00 -3.6325212954177744e+00 -3.8381241779350375e+00
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24 2.0794116799818672e+00 3.1447549079665342e+00 3.1592671339560181e+00
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25 1.3135305735388532e+00 3.2147973849990912e+00 2.5028772476938528e+00
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26 2.5784068440212495e+00 4.0109335714010959e+00 3.2698987554168677e+00
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27 -1.9643319042504959e+00 -4.3513867149440522e+00 2.1032665853736487e+00
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28 -2.7697926224727714e+00 -4.0353231124695634e+00 1.6012344500261053e+00
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29 -1.3304215913804309e+00 -3.5947577122836272e+00 2.3207576163452592e+00
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run_vel: ! |2
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1 9.4467607701325057e-04 7.7498517383180546e-03 -1.1463168306402034e-03
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2 -3.6408443579654570e-03 -8.8729645876490047e-03 -1.9436730433926273e-03
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3 2.9527925776225280e-04 -9.7331665483232355e-03 -4.6949207742023108e-03
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4 -2.0137323550860974e-02 2.6916233736039682e-02 5.5374889224356558e-03
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5 -2.3872729839179246e-02 2.3093506039346939e-03 1.0994041785352272e-03
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6 2.5112565902221953e-02 -9.5644430381732828e-03 3.7377545050952976e-02
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7 -1.0935887200811865e-02 4.2130835305546144e-03 -2.2616223758506512e-02
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8 1.6078467024131574e-03 -3.4880921458789642e-03 -2.5355937861864832e-03
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9 -1.3421391505994550e-02 -1.8683134183574791e-02 -4.9354362981590502e-02
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10 -3.0173424265089673e-02 1.5750439009769041e-02 2.4212334372945538e-02
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11 -2.5974263774704641e-03 -3.8234806433940661e-03 1.0807688939112037e-02
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12 1.1406750180081360e-02 -2.3888907360507042e-03 -7.2487288350712113e-03
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13 2.6837245190005181e-02 5.1957296636854552e-03 -8.2760420884687644e-03
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14 2.2719133315635204e-02 1.3446403447077867e-02 -1.5075656209032836e-02
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15 -1.4075522077899010e-03 -1.4554021425688781e-02 -3.8832588024861501e-04
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16 2.4336823877344520e-02 -1.5072087665571943e-02 -2.3373566918322878e-02
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17 -8.9177949386646492e-03 7.4770727536728789e-03 1.9907013293638563e-02
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18 -2.7512907490955430e-04 -1.4892644625063016e-03 3.3434107934133353e-03
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19 2.5131827532331331e-03 9.9071804085361197e-04 -2.7749698045305168e-03
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20 2.0025567321628262e-04 2.6526415272830868e-03 -5.7767565890661909e-03
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21 -1.6284330333014596e-03 -3.8024523895467547e-04 1.5561133945601834e-03
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22 1.6245485758098492e-03 -3.2565973695207478e-04 1.8436298252320705e-03
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23 -2.0272508324932184e-03 -4.8894494636957785e-03 -2.3588546792953401e-03
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24 3.4368252516488098e-04 -6.8754015765766746e-04 1.7317102517366866e-05
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25 5.8786369551553060e-03 -1.2888584291820609e-03 2.7769918681455497e-03
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26 -3.8055663276423098e-03 -1.6026997923491385e-03 1.2286633546052803e-03
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27 1.3448645973759452e-04 1.1151161839475089e-04 -2.9070269890467057e-04
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28 -1.0918345678322555e-03 1.8377914084022882e-04 1.4709914402656953e-03
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29 -3.2267739392277161e-03 -1.9359301872634484e-04 2.4119543291687964e-03
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...
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