the parameter NBLOCK
Posted: Sat Sep 03, 2011 9:06 pm
I'm doing Molecular dynamics using temperature rescaling (SMASS =-1). In trying to reduce the effect of the scaling on the dynamics, I'm using as large NBLOCK as possible, where the latter decides the frequency of rescaling. However, the same parameter decides the frequency of writing the atomic coordinates to the file XDATCAR. This means that I cannot monitor the snapshots between two subsequent rescalings. Is there away to write these in between snapshots other than reducing the parameter NBLOCK?