Dear Lammps users,
Hello everybody
I’m curently facing a problem while rerunning a simulation. I get the WARNING: Inconsistent image flags and also the temperature computed in the rerun doesn’t correspond with the temperature computed in the first simulation.
I tried running the first simulation (the one who gives the trajectories) with and without the dump_modify pbc and the result is same.
Here is the script of my rerun :
Dear Lammps users,
Hello everybodyI’m curently facing a problem while rerunning a simulation. I get the WARNING: Inconsistent image flags and also the temperature computed in the rerun doesn’t correspond with the temperature computed in the first simulation.
does LAMMPS in the rerun job know about the degrees of freedom in the first run. e.g. when you would use fix shake or fix rigid, the number of degrees of freedom used for the temperature computation is changed. how does the kinetic energy compare?
I tried running the first simulation (the one who gives the trajectories) with and without the dump_modify pbc and the result is same.
as can be seen from reading the documentation more carefully, dump_modify pbs must not have an impact on this.
however, what is important for any system containing bonds, is that you not only store the coordinates, but also track positions through periodic boundaries.
this can be done by either writing out unwrapped coordinates, or by storing image flags in addition to (mapped to principal cell) coordinates.
axel.