This is sai. i have attached my input file. i am doing radiation
damage simulation in cu. i am getting an error like "ERROR:Atom IDs
must be consecutive for dump xyz". when i remove "fix 1 all nve"
command no error is shown but there is no interaction between the
atoms (interaction has to be there because i am giving velocity to one
atom to start with, so the velocity of this atom should decrease but
it is not happening). can any one suggest the solution for this
problem. i should do simulation in NVE ensemble.
thank you
in.eam (442 Bytes)
From: udayagiri sai babu <[email protected]...>
Date: Tue, Jun 16, 2009 at 2:50 PM
Subject: error:Atom IDs must be consecutive for dump xyz
To: [email protected]
This is sai. i have attached my input file. i am doing radiation
damage simulation in cu. i am getting an error like "ERROR:Atom IDs
must be consecutive for dump xyz". when i remove "fix 1 all nve"
command no error is shown but there is no interaction between the
if you don't integrate the equations of motion, atoms won't move
and their order doesn't change.
the problem is using the xyz dump style. just use the native
dump style for writing trajectories.
cheers,
axel.