diff --git a/examples/PACKAGES/mesont/in.film_mesocnt b/examples/PACKAGES/mesont/in.film_mesocnt index ff6c2fb2b2..d05e7f9e48 100644 --- a/examples/PACKAGES/mesont/in.film_mesocnt +++ b/examples/PACKAGES/mesont/in.film_mesocnt @@ -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