Dear All,
I am using LAMMPS (14 Feb 2014) and have some questions about fix msst :
I set Us=6km/s.By default,q=10,tscale=0.01,mu=0, p0 , v0 and e0 are calculated on the first step.timestep=1fs,I run 200000 steps.
All outputs(including pressure,vol,lagrangian_speed,etc) except temperature, can fluctuate around stable values after several thousands of steps.
Temperature also rises to about 1600K rapidly after several thousands of steps , and then fluctuates.However,I find it rises slightly throughout the whole simulation,although only 10K~20K every 100000 steps.I wonder whether it is normal that temperatures don’t fluctuate around stable values,but rise slightly throughout the whole simulation?
Dear All,
I am using LAMMPS (14 Feb 2014) and have some questions about fix msst :
I set Us=6km/s.By default,q=10,tscale=0.01,mu=0, p0 , v0 and e0 are
calculated on the first step.timestep=1fs,I run 200000 steps.
All outputs(including pressure,vol,lagrangian_speed,etc) except
temperature, can fluctuate around stable values after several thousands of
steps.
Temperature also rises to about 1600K rapidly after several thousands of
steps , and then fluctuates.However,I find it rises slightly throughout the
whole simulation,although only 10K~20K every 100000 steps.I wonder whether
it is normal that temperatures don't fluctuate around stable values,but
rise slightly throughout the whole simulation?
a creeping total energy is usually the sign of too long a time step or
a bad/noisy potential with too short a cutoff. there are other
possible reasons, too, but you provide far too little information
about your system for a more specific answer.