Dear LAMMPS community,
I have written an input script that attempts to loop through a set of read_data, dump, minimize (etc.) commands to quench a large number of dump files (see below). I am encountering a problem when LAMMPS attempts to execute the read_data command for the second file because a simulation box has already been created. It appears as if keyword functions exist for the read_data command to append a new set of atoms to the current box, but not delete the previously loaded atoms (the box dimensions are the same in all of my files so deleting the atoms without deleting the simulation box would be sufficient). I know I can probably write a shell script to make a large number of input scripts and run them separately… this just seemed a bit cleaner, if possible.
Thanks in advance for any feedback. I’m using the 15May15 version of LAMMPS.
Best,
Andrew
Dear LAMMPS community,
I have written an input script that attempts to loop through a set of
read_data, dump, minimize (etc.) commands to quench a large number of dump
files (see below). I am encountering a problem when LAMMPS attempts to
execute the read_data command for the second file because a simulation box
has already been created. It appears as if keyword functions exist for the
read_data command to append a new set of atoms to the current box, but not
delete the previously loaded atoms (the box dimensions are the same in all
of my files so deleting the atoms without deleting the simulation box would
be sufficient). I know I can probably write a shell script to make a large
number of input scripts and run them separately... this just seemed a bit
cleaner, if possible.
Thanks in advance for any feedback. I'm using the 15May15 version of LAMMPS.
you have to use the "clear" command to reset the state of the system
back to default.
certain system related settings in LAMMPS are "locked in" as soon as
you create a box and after that you have to do a full reset to build a
new box and initialize a new system.
axel.