File: fix-timestep-nph.yaml

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lammps 20250204%2Bdfsg.1-2
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---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
epsilon: 2e-13
skip_tests:
prerequisites: ! |
  atom full
  fix nph
pre_commands: ! ""
post_commands: ! |
  fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
input_file: in.fourmol
natoms: 29
global_scalar: 157.32434255806083
global_vector: ! |-
  24 0.03782582730845563 0.03782582730845563 0.08149262752796986 0.028119558903421393 0.028119558903421393 0.0527171493109954 0.10922307816947409 0.0034329971508844604 -0.00019663936227634895 0.16528845193168182 0.011258118934021979 -0.0001767050030808935 0.002791882968285112 0.002791882968285112 0.002791882968285112 23.569551012162435 23.569551012162435 82.8396274600218 0.021704883273300262 0.000682207493931851 -3.9076305819928785e-05 27.145514121895616 0.12593449698077608 3.1024924904494816e-05
run_pos: ! |2
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    5 -9.4141839987945009e-01  9.6312260928622617e-01  4.3149952164063876e-01
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    7  3.5416346111915775e-01 -2.1111661328320430e-02 -2.7296432449044277e+00
    8  1.2182508251789601e+00 -5.0657947032688710e-01 -6.9723820755199561e-01
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   10  2.1266127272937982e+00 -1.5127084519335181e+00 -1.0646648377240817e+00
   11  1.8573574669265760e+00 -2.0679562921583612e+00 -2.0473049081649988e+00
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   20  2.8706743970762645e+00  3.8253359524627308e+00 -4.2724490374661599e+00
   21  5.0955905299128617e+00 -4.2322177666629912e+00 -3.9290467495728212e+00
   22  4.5371619238282097e+00 -4.3675476544652447e+00 -4.8442635919683950e+00
   23  5.9586750569923712e+00 -3.7142045077898977e+00 -4.2116343033854386e+00
   24  2.1481494772175012e+00  3.2733259597633184e+00  3.4233362567291898e+00
   25  1.3499472953187759e+00  3.4018249446242459e+00  2.7223516002167525e+00
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   29 -1.3613559351366451e+00 -3.7380527823491150e+00  2.4606149196874831e+00
run_vel: ! |2
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    6 -3.1528934756543614e-02  3.7022817627879213e-02  2.3911067453951655e-02
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    8  6.3829935675636983e-03 -2.2482453728018704e-03  2.9450232742979830e-02
    9 -4.9925369016013505e-04  1.4791155501508453e-03  5.5387020254672173e-03
   10  2.4586222989032267e-02 -2.3830859019713581e-02 -1.2874036642974164e-02
   11 -3.7917501131674294e-03 -2.0254850167193911e-03  1.1948750164912784e-03
   12  1.6115495437094196e-03 -5.9368868615678166e-04 -3.2386570228979165e-03
   13  7.2282620116542664e-04  6.3326083256349660e-03 -4.8419465393187915e-04
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   17 -8.8793881732904100e-03  6.9626162171521379e-03  2.5474225553719761e-02
   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
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   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
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   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
...