[lammps-users] box dimensions - fundamental questions

Hey Axel,
Thanks for your reply.

I’ve tried to use topo writelammpsdata command but it seems it doesn’t generate any
data file.
I see the following in the console:

Info) writing LAMMPS Masses section.
Info) writing LAMMPS Atoms section in style ‘full’.
Info) writing LAMMPS Bonds section.
Info) writing LAMMPS Masses section.
Info) writing LAMMPS Atoms section in style ‘full’.
Info) writing LAMMPS Bonds section.

Main< (david) 19 %

and that’s it… when i open the dir where my xyz file rests, i see no new data file
neither the locate command via terminal can find it…
any hints please ?

one more question, does the writelammpsdata command also writes the simulation
box data for a triclinic xyz file ? (tilt factors and all that)

From: david f <[email protected]>
Date: Sun, Mar 20, 2011 at 7:44 PM
Subject: Re: [lammps-users] box dimensions - fundamental questions
To: Axel Kohlmeyer <[email protected]>

Hey Axel,
Thanks for your reply.
I've tried to use topo writelammpsdata command but it seems it doesn't
generate any
data file.
I see the following in the console:
Info) writing LAMMPS Masses section.
Info) writing LAMMPS Atoms section in style 'full'.
Info) writing LAMMPS Bonds section.
Info) writing LAMMPS Masses section.
Info) writing LAMMPS Atoms section in style 'full'.
Info) writing LAMMPS Bonds section.

Main< (david) 19 %

and that's it... when i open the dir where my xyz file rests, i see no new
data file
neither the locate command via terminal can find it...
any hints please ?

look in your home directory. unless you provided an absolute file name,
any script tool will always write to the current working directory.
even if the plugin would know where your coordinates are coming from,
it would not consider that kind of behavior desirable, as it is not a
state function and thus unpredictable.

locate doesn't work on freshly created files. it needs
its database file to be updated (usually done over night).

one more question, does the writelammpsdata command also writes the
simulation
box data for a triclinic xyz file ? (tilt factors and all that)

no. i would first need to write an interface to the pbctools plugin.
getting the plugin to do the right thing (at least most of the time)
is difficult enough in orthogonal boxes.

axel