A while back I wrote a new dump routine that used our local HDF5
based library to write dump files. It has worked, with minor
modifications, for the last 3 major updates of Lammps, but I've hit a
snag with the latest one.
Essentially the routine dumps the coordinates and 5 computes:
potential and kinetic energies, centro, velocities and stresses.
With the latest (21Jan10) version of Lammps I now get this error when
it tries to perform a dump:
Step Temp E_pair E_mol TotEng Press Volume
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
ERROR: Per-atom energy was not tallied on needed timestep
My thermo print step is set at 1000, whilst my dump interval is every
100 timesteps. Setting these to the same value makes no difference.
Could anyone give me pointers to what I may be missing in the coding?
I guess this is something new?