Dear Lammps Developers/Users,
I use fix ave/atom to compute the time-averaged displacements and
velocities for each atom. Then I want to use the computed fix variables as
initial values for the next run.
It seems not possible to use dump custom to create a Lammps data file
which contains the computed fix information. Is the restart2data tool the
only option to solve this problem?
Thank you,
Likun
Dear Lammps Developers/Users,
I use fix ave/atom to compute the time-averaged displacements and
velocities for each atom. Then I want to use the computed fix variables as
initial values for the next run.
what would be the purpose of that?
unless you have some collective group movement,
the velocities will average to zero, and if there is
any form of group rotation or similarly correlated
motion, your averaged positions with result in a
compression of that group. i cannot imagine a case,
where this would be desirable as initial conditions.
It seems not possible to use dump custom to create a Lammps data file
which contains the computed fix information. Is the restart2data tool the
only option to solve this problem?
restart2data cannot access or use this information
since it is not written to the restart file.
axel.
Dear Axel,
Thanks for your reply.
The averages are the approximated measures. We want to set these averages
as i.c.s on running coarse dynamics at the timescale of nano-micro
seconds.
For this purpose, I want to first output these time averaged coordinates
using dump custom, here is part of my file: