Thank you for the response!
Seems, its not a kspace issue, as I tried using pppm and without kspace. In both cases, getting similar trend of different results.
I made thermo to output at every step,(as Steve suggested) and plotted energy results are attached. For both cases after few hundred timesteps, energy remains stable.
Also, I observed that after applying 3Jul2012 Lammps patch to 2Jul2103 Lammps version, the result starts varying.
Any other stone to unturn? kindly suggest.
Thanks & Regards
Amit
Thank you for the response!
Seems, its not a kspace issue, as I tried using pppm and without kspace.
In both cases, getting similar trend of different results.
I made thermo to output at every step,(as Steve suggested) and plotted
energy results are attached. For both cases after few hundred timesteps,
energy remains stable.
Also, I observed that after applying 3Jul2012 Lammps patch to 2Jul2103
Lammps version, the result starts varying.
Any other stone to unturn? kindly suggest.
FYI, i just ran your input deck with several lammps versions that i had
around on a parallel machine:
22Jun2011
20Apr2012
24Apr2013
06Jun2013
and they all give pretty much the same energy behavior. it looks almost
like the situation is inverse, i.e. that your *old* version has the bug.
axel.