File: manybody-pair-tersoff_mod_c_shift.yaml

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lammps 20220106.git7586adbb6a%2Bds1-2
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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:20 2021
epsilon: 2e-11
skip_tests: intel
prerequisites: ! |
  pair tersoff/mod/c
pre_commands: ! |
  variable newton_pair delete
  variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod/c shift -0.001
pair_coeff: ! |
  * * Si.tersoff.modc Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -270.144069879548
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_vdwl: -270.147719451179
run_coul: 0
run_stress: ! |2-
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...