[lammps-users] Dihedral Problem

Vikas, when I run this with the current version (patches thru 6Nov09), I have
no problems. I get the same good answer you got with the older version.
With both a g++ and Intel compiler.

So I can't reproduce your problem. I also ran it thru a memory check and
nothing came up. It ran correctly from both the restart and data file.

So I suggest you instrument the dihedral_harmonic compute routine on your
box and find one or more dihedrals that are giving different energies and print
out the details. Shouldn't be hard to find since the total dihed energy is
so different.

Steve

Dear Steve,
Thanks for the answer, Let me do what you suggest.

Best Regards,
Vikas