ICODE-ADC/lammps
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make runs more reproducible and apply LAMMPS conventions

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This commit is contained in:
Axel Kohlmeyer
2022-08-30 14:28:17 -04:00
parent 4c64a2f2a1
commit e6088e73d7
1 changed files with 4 additions and 5 deletions
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9
examples/PACKAGES/mesont/in.film_mesocnt
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@ -23,8 +23,6 @@ pair_coeff * * C_10_10.mesocnt 1
# output
thermo 100
compute epair all pe pair
compute ebond all pe bond
compute eangle all pe angle
@ -35,12 +33,13 @@ compute eangle_atom all pe/atom angle
fix angle_mesocnt_buckled all property/atom i_buckled ghost yes
thermo_style custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
dump custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
thermo_style custom step temp etotal ke pe c_ebond c_eangle c_epair
thermo 10
#dump custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
# simulation setup
velocity all create 600.0 2022
velocity all create 600.0 2022 loop geom
timestep 0.01
fix nvt all nvt temp 300.0 300.0 1