Dear all,
I have a question about new and old version software\. 1\) Recently, I have found that the same input for relaxation ofdislocation in new and old version LAMMPS, will obtain different relaxation
results. In old version, the atoms are arranged well, while in new version
atoms are in wrong sites but maintain right configuration, I am puzzled
what are "wrong" sites.
please keep in mind, that a minimization will
only find local minima and particularly if you
have a configuration sitting on a transition between
two minima even very small changes in the code
(or using a different number of processors, changing
the order in which forces are summed up) can
decide which of the available minima your system
will go into. have you compared the two resulting
energies? if they are equal, have you checked if
the two results are related by symmetry?
about these results.
The input file is the following:
this is totally useless.
units metal
dimension 3
boundary s s s
atom\_style molecularread_data data.type1
pair_style sw
pair_coeff * * GaN.sw Ga N
compute 2 all stress/atom
compute 3 all pe/atom
fix 2 all nve
# run
thermo 100
minimize 1.0e-4 1.0e-6 100 1000
#timestep 0.001ps
dump 2 all xyz 100 dump.crystal
run 10000000
2\) If I only use nve command without langevin , How does the LAMMPSdetermine the temperature of the system?
ouch! this is a text book question. please look it up yourself!
you don't need a temperature control to determine a system's
temperature. and to be more precise, we really don't know the
temperature, only its kinetic energy, but there are ways to relate
the kinetic energy to the temperature of a(n infinitely large) body,
which we apply to finite bodies as well.
cheers,
axel.