Increasing precision of NEB log output?

Hey Folks,

I searched around a bit and didn't see anyone else ask about this.

I am using LAMMPS (4 May 2011) to run Nudged Elastic Band barrier
calculations for Ni adatoms on Cu (111) surfaces. I am using EAM
potentials and working in metal units.

I am trying to plot the potential energy of each replica so that I can
visualize the energy profile along the adatoms MEP. I'm running into a
problem because the replica energies output in the NEB log.lammps file
are only printing to one decimal place and my barriers are on the order
of 0.001 eV. I'm not sure if this is occuring because of a maximum number
of significant figures has been reached (my system energy is on the order
of 10^4 ev) or if it just prints to one decimal place of precision.

The potential energies written in each replicas individual log file
(log.lammps.1 etc) by the thermo command are printed to more decimal
places; so I could potentially parse all of the individual logs for a
more accurate energy profile, but this seems redundant since that seems
to be the purpose of the master log.lammps file. So before I start, can
anyone tell me if there is a way to increase the decimal precision of the
replica energies being output by the NEB master log file?


Thomas O'Connor

In the fprintf() statements in print_status() of
src/neb.cpp, they use %g formats. Change any
of those you like to something like %15.10g
and you will get whatever precision you like.