hi,
i am a student of IIT Kanpur, i am new to lammps.
i have written programm for uniaxial compression of copper cylinder. In this programm only, to compute centrosymmetry parameter given command
compute 1 all centro/atom fcc
but while compiling it is showing error
illegal compute centro/atom command
why this error is coming?
and while using fix nvt command, temp keyword is causing error where as in lammps manual for specifying temperature 'temp keyword is mentioned.
hi,
i am a student of IIT Kanpur, i am new to lammps.
i have written programm for uniaxial compression of copper cylinder. In this
what you call "program" is in this context referred to as an "input file"
or "input deck" (if you are oldfashioned).
programm only, to compute centrosymmetry parameter given command
compute 1 all centro/atom fcc
but while compiling it is showing error
not compiling, running.
illegal compute centro/atom commandwhy this error is coming?
because you made a mistake?
and while using fix nvt command, temp keyword is causing error where as in
lammps manual for specifying temperature 'temp keyword is mentioned.
well, you are missing one _very_ important piece of information.
what version of LAMMPS are you using? the input syntax of
LAMMPS keeps changing occasionally and the online documentation
always refers to the current version.
cheers,
axel.
I would suggest to Dump the atoms into .CFG (atomeye) and the calculate the Centro Symmetry parameter :
Meta+h will color-encode the atoms according to their central symmetry parameter c’s. Shift+h will prompt the user to change the maximum number of neighbors M used in the computation; the default being the most popular coordination number of the configuration rounded even
Hi
Oscar G.