Hello,
I have the 1Feb14 release of LAMMPS.
I would like to do something like the following to define a region
region region_name block x[1] x[2] y[3] y[4] z[5] z[6] units box
particles 1,2,…6 move during the simulation, but their positions are always consistent with defining a block (e.g. x[1] < x[2]).
At the moment, it doesn’t like the above format:
ERROR: Expected floating point parameter in input script or data file (…/region_block.cpp:37)
The goal here is to update the region over the course of the simulation using the particle coordinates.
Is there a way to define the region to do this?
In an older version of LAMMPS (not sure which) the line above did work, but I’m not sure if was updating during the run.
Thanks,
-Elia
What is x[1] ?
LAMMPS expects a number, as the error message is telling you.
Steve
Hello,
I have the 1Feb14 release of LAMMPS.
I would like to do something like the following to define a region
region region_name block x[1] x[2] y[3] y[4] z[5] z[6] units box
particles 1,2,..6 move during the simulation, but their positions are always
consistent with defining a block (e.g. x[1] < x[2]).
At the moment, it doesn’t like the above format:
ERROR: Expected floating point parameter in input script or data file
(../region_block.cpp:37)
The goal here is to update the region over the course of the simulation
using the particle coordinates.
Is there a way to define the region to do this?
it is not as simple as you might think, since atoms are distributed
over processors in a parallel calculation.
your best chance to have something like this would be to write a
custom region style, so you can do the necessary communication and
handling of the coordinate ordering according to your specifications.
axel.