sorry for the inconvenience sir.
I can visualize with VMD . It shows a single layer of carbon atoms. Am still wondering why AIREBO shows energy as infinite …
Please can anyone help…
Buddhika
Graduate Student
If you have two atoms with the same exact coordinates, then you won't
have be able to tell on VMD by just plain eyeballing. The fact that
you have 175 atoms, an odd number, when your unit cell has 4 basis
atoms, suggests that something is wrong. I suspect that you may need
to append 'units box' to your region command.
Zhun-Yong
Dear all,
Thanks a lot …now I was able to figure it out the errors.
There is more doubt to clarify. When I change the size of simulation box (which create different no of atoms) indicate positive and negative total energies depending on number of atoms created.
Here is one example…
…
created 210 atoms
Setting atom values …
210 settings made for type
Setting up run …
Memory usage per processor = 2.1129 Mbytes
PotEng TotEng
-713.22441 -707.82134
…
Please can any one explain why it is happening?
Best Regards,
Buddhika
Graduate Student
Dear all,
Thanks a lot ...now I was able to figure it out the errors.There is more doubt to clarify. When I change the size of simulation box
(which create different no of atoms) indicate positive and negative total
energies depending on number of atoms created.
the question is not 'why does this happen?' but rather,
'why do expect this not to happen?'. if you define a simulation
box whose dimensions are not commensurate with the lattice
of atoms you have defined, then you will have unphysical contacts
at the faces of the box due to periodic boundaries. this is
just common sense and no surprise at all.
cheers,
axel.
Dear Lammps users,
Am using 5jun10 dated Lammps package and when ever I used nvt / npt with fix command it comes up with following error message.
example
fix 1 all nvt 300.0 300.0 100.0
“ERROR: Illegal fix nvt/npt/nph command”
Can anyone help me ?
Thank you.
Best Regards,
Buddhika
Dear Lammps users,
Am using 5jun10 dated Lammps package and when ever I used nvt / npt with fix
command it comes up with following error message.
example
fix 1 all nvt 300.0 300.0 100.0
"ERROR: Illegal fix nvt/npt/nph command"
Can anyone help me ?
please help yourself! lammps tells your already that
your input is incorrect. so please read the manual
and correct it.
cheers,
axel.
The command syntax for Nosé-Hoover integrators changed from previous releases.
See: lammps.sandia.gov/doc/fix_nh.html for the new syntax.
–AEI