There is a bug in the harmonic option for fix_wall_region.cpp as discussed in the following thread
"http://lammps.sandia.gov/threads/msg19287.html"
The code for void FixWallRegion::harmonic(double r) should be changed to
void FixWallRegion::harmonic(double r)
{
double dr = cutoff - r;
fwall = 2.0*epsilon*dr;
eng = epsilon*dr*dr;
}
The latest version of the lammps code has the patch in place but its missing in the liggghts code.
ckloss | Thu, 09/22/2011 - 08:41
thank you! will be added in
thank you! will be added in the next version (today or tomorrow)
Cheers,
Christoph
PS: There will be a major merge with LAMMPS in the course of the next half year. Afterwards, LIGGGHTS will be coupled to lammps more tightly