the parameter NBLOCK
Moderators: Global Moderator, Moderator
-
Neutrino
the parameter NBLOCK
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?
Last edited by Neutrino on Sat Sep 03, 2011 9:06 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: the parameter NBLOCK
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP