NEB and steepest descend method

Hello everyone,

My name is David and I am a new user of LAMMPS which is trying to run some NEB simulations.

it is possible to run NEB simulations using “Steepest-descend method”?? As far as I know I can use the Conjugate Gradient but not the the Steepest-descend, is this right?

Would it be possible to include this option for NEB?

thanks for your help


From the neb doc page:

A NEB calculation has two stages, each of which is a minimization
procedure, performed via damped dynamics. To enable this, you must
first define an appropriate min_style, such as quickmin or fire. The
cg, sd, and hftn styles cannot be used, since they perform iterative
line searches in their inner loop, which cannot be easily synchronized
across multiple replicas.

So currently, you have to use a dynamics minimizer, i.e. quickmin or fire.