Dear lammps users,
I’m simulating a layered mineral using INTERFACE forcefield with “box tilt large” (please find the datafile and runfile attached)(lammps Oct10-2018 - on ubuntu)
First I relax the system with box/relax and the \gamma angle remains okey during minimization. However, as soon as NPT starts, the angle snaps from 127 to 75! I’d appreciate your comments about why this is happening.
Best,
Jamal
data.dat (38.8 KB)
runfile (901 Bytes)
Dear lammps users,
I'm simulating a layered mineral using INTERFACE forcefield with "box tilt large" (please find the datafile and runfile attached)(lammps Oct10-2018 - on ubuntu)
First I relax the system with box/relax and the \gamma angle remains okey during minimization. However, as soon as NPT starts, the angle snaps from 127 to 75! I'd appreciate your comments about why this is happening.
this happens, because this behavior is the default setting for fix npt
and for most cases a good idea. it doesn't change the physics of your
system, but it keeps the parallelization more efficient.
you can change this behavior by adding "flip no" to the fix npt
command. i suggest you read up on in in the fix npt and fix deform
documentation.
axel.