On Thu, May 04, 2006, Robert Duke wrote:
> I dump trajectory every 250 steps
Is this a real requirement, i.e. do you need sub-picosecond resolution in
dynamics? The structures at this time resolution will be highly correlated
with each other, so there is in effect redundant information in the snapshots.
I haven't saved snapshots at less than 1 ps resolution (usually 2ps or longer)
for a long time. In the cases where I need more fine grained information, I
usually run a short, "fine-grained" simulation (with a small ntwx) to get the
needed data.
It should be clear that I may be way off base here, since I don't know the
real requirements. But you might want to see if you could refine the
requirements to require less frequent disk access.
....regards...dave
Received on Fri May 05 2006 - 08:13:57 PDT
