Dear lammps users
i had a problem recently about minimizing my system. here is part of
my relaxiation code:
velocity all create 300 14285736 temp new3d
thermo 100
thermo_style custom step temp pe ke etotal press vol lx ly lz pxx
pyy pzz thermo_modify temp new3d norm yes
timestep 0.0001
fix 1 all nve
run 200000
when i look at the dump file in the early steps of my simulation, the
system switches from bcc to an amporph one. i dont know where this
problem came from?
thanks for your time and help.
Maryam
Dear lammps users
i had a problem recently about minimizing my system. here is part of
my relaxiation code:
velocity all create 300 14285736 temp new3d
thermo 100
thermo_style custom step temp pe ke etotal press vol lx ly lz pxx
pyy pzz thermo_modify temp new3d norm yes
timestep 0.0001
fix 1 all nve
run 200000
when i look at the dump file in the early steps of my simulation, the
system switches from bcc to an amporph one. i dont know where this
problem came from?
there is not enough information here to make any assessment.
axel.
Dear Axel
the problem is bout using the thermostat. when i use fix nve or npt
ensembles, the system gets amorph with out having any specific
structure. my previous structure was Bcc but after applying npt or Nve
, the system is out of structure and it is amorph.
thanks for your time and help.
Dear Axel
the problem is bout using the thermostat. when i use fix nve or npt
ensembles, the system gets amorph with out having any specific
structure. my previous structure was Bcc but after applying npt or Nve
, the system is out of structure and it is amorph.
there is still not significantly more useful information here. nobody can
help you without. the problem is obviously that you either have a bad
system setup (geometry or potentials or other settings) or you don't
understand what you are doing, or both.
axel.