File: fix-timestep-npt_sphere_tri.yaml

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lammps 20250204%2Bdfsg.1-2
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---
lammps_version: 27 Jun 2024
date_generated: Sun Aug  4 23:05:01 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
  atom full
  atom dipole
  atom sphere
  fix nvt/sphere
  pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
  change_box all triclinic
  pair_style lj/cut/dipole/cut 8.0
  pair_coeff * * 0.0 3.0
  fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
input_file: in.dipole
natoms: 29
global_scalar: 12.427074202242943
global_vector: ! |-
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run_vel: ! |2
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run_torque: ! |2
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...