Hi,
I’m trying to use a per-atom vector in my script, but LAMMPS was complaining because I didn’t have an atom map defined. I used ‘atom_modify’ to build one in my first script which equilibrates my system, but when I try to access the vector in the restart script that actually performs the simulation, I get: “ERROR: Indexed per-atom vector in variable formula without atom map”. I can’t redefine it in this new script because the simulation box has already been created. Is there a way I can use per-atom vectors in my restart script, or should I combine the scripts into one long one? I don’t have a good reason to keep them separate other than its useful to be able to copy a generic equilibration script to different simulations since the code is largely the same.
Thanks,
Aaron
Hi,
I'm trying to use a per-atom vector in my script, but LAMMPS was complaining
because I didn't have an atom map defined. I used 'atom_modify' to build one
in my first script which equilibrates my system, but when I try to access
the vector in the restart script that actually performs the simulation, I
get: "ERROR: Indexed per-atom vector in variable formula without atom map".
I can't redefine it in this new script because the simulation box has
already been created. Is there a way I can use per-atom vectors in my
restart script, or should I combine the scripts into one long one? I don't
have a good reason to keep them separate other than its useful to be able to
copy a generic equilibration script to different simulations since the code
is largely the same.
you should be able to use the atom_modify map command *before* reading
the restart.
axel.