There is a serious problem in the input script.
fix Nvt should be followed by run command
Like the following.
Minimize …
run …
Fix …
run. …
Arun
Thanks a lot for kind answering
but when i changed the script to new version:
timestep 0.0001
thermo 100
min_style cg
minimize 1e-15 1e-15 5000 5000
thermo_style custom step dt temp press pe ke etotal lx ly lz
run 10000
fix 1 all nvt temp 300.0 300.0 0.01
thermo_style custom step dt temp press pe ke etotal lx ly lz
dump mydump1 all custom 1000 dump-relax.txt id type x y z c_keng
run 10000
again, i have same results (although i have about -2.28e-17 pot energy) but the atoms are frozen and just PKA ran out!!
did i do some mistake in the script, again?
regard
S.M.Zamzamian