Hi,
I’m trying to simulate a random distribution of molecules (defined by a template via the “molecule” command), with random orientations. This is what my file looks like :
#Initialization
molecule 3fold 3fold.mol
units metal
dimension 3
boundary p p p
atom_style template 3fold
#Create atoms
region box block -64.3842 64.3842 -64.3842 64.3842 -64.3842 64.3842 units box
create_box 1 box
create_atoms 1 random 15000 110 NULL mol 3fold 55251 units box
I get this message error :
LAMMPS (7 Jun 2013)
ERROR: Unknown command: molecule 3fold 3fold.mol (…/input.cpp:204)
Is it because a package is missing ? I have added the “Molecule” package already.
Thank you !
Paule
Hi,
I'm trying to simulate a random distribution of molecules (defined by a
template via the "molecule" command), with random orientations. This is what
my file looks like :
#Initialization
molecule 3fold 3fold.mol
units metal
dimension 3
boundary p p p
atom_style template 3fold
#Create atoms
region box block -64.3842 64.3842 -64.3842 64.3842 -64.3842 64.3842 units
box
create_box 1 box
create_atoms 1 random 15000 110 NULL mol 3fold 55251 units box
I get this message error :
LAMMPS (7 Jun 2013)
ERROR: Unknown command: molecule 3fold 3fold.mol (../input.cpp:204)
Is it because a package is missing ? I have added the "Molecule" package
already.
it is because your LAMMPS version is waaaaay too old. the molecule
command was added only rather recently.
it has been stated here many times, the online documentation always
refers to the latest LAMMPS version, so if you use an older version
you always need to refer to the "old" manual that is part of the
distribution or update LAMMPS to the current version.
axel.
oh, and i forgot. you also should always cjheck
http://lammps.sandia.gov/bug.html and the corresponding previous
change logs up to the date of your LAMMPS version.
axel.