Dear lammps user,
How can I increase the number of Input lines for "Lattice" command? I want to make a system with around 90 basis atoms but i get this ERROR:
ERROR: Input line too long: lattice , May be I can do some changes in source code.
Is it any method to use read_data command for fractional coordinate of atoms?
Thank you,
Sara
Changing the following line in input.cpp should increase the limit:
#define MAXLINE 2048
Dear lammps user,
How can I increase the number of Input lines for "Lattice" command? I want
to make a system with around 90 basis atoms but i get this ERROR:ERROR: Input line too long: lattice , May be I can do some changes in source
code.Is it any method to use read_data command for fractional coordinate of
atoms?
yes and no. fractional and absolute coordinates
just differ by a little vector algebra; in the simplest
case just a scaling factor even. it would require
only minimal script writing skills to convert a
set of fractional coordinates to absolute coordinates.
axel.
Thank you all.
Yes, but i wanted to change the lattice parameters in a loop to check outputs. Then, every time by changing the lattice parameters i should change the input for absolute coordinates of the atoms. If i can use fractional coordinate of atoms as an input with lattice parameters it is easier!
Thank you,
Sara
Thank you all.
Yes, but i wanted to change the lattice parameters in a loop to check
outputs. Then, every time by changing the lattice parameters i should change
the input for absolute coordinates of the atoms. If i can use fractional
coordinate of atoms as an input with lattice parameters it is easier!
not sure about that. writing a 90 basis atom input seems like an
awful hassle to me. once you have your little preprocessor, you
can easily generate as many data files you want, and with the
"shell" command you can easily call the conversion from within
LAMMPS, too.
that being said. it is mainly a matter of taste and personal preferences.
cheers,
axel.