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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 # output
thermo 100
compute epair all pe pair compute epair all pe pair
compute ebond all pe bond compute ebond all pe bond
compute eangle all pe angle 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 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 thermo_style custom step 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 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 # simulation setup
velocity all create 600.0 2022 velocity all create 600.0 2022 loop geom
timestep 0.01 timestep 0.01
fix nvt all nvt temp 300.0 300.0 1 fix nvt all nvt temp 300.0 300.0 1