Dear lammps user,
I am a beginner of lammps. I am trying to calculate thermal conductivity of graphene nanoribbon using muller-plathe algorithm.For this i equlibriate the system then run for thermal conductivity using the following input
…
.#Thermal Conductivity of Graphene
read_restart equil.restart3
pair_style tersoff
pair_coeff * * SiC.tersoff C C
log log.thermal
variable t equal 15000
thermo $t
fix 1 all nvt temp 300.0 300.0 1.0
compute ke all ke/atom
variable temperature atom c_ke/(1.5*8.617e-5)
fix 2 all ave/spatial 1 100 100 x lower 2.46 v_temperature file temp.graphenedoped50 units box
fix 3 all thermal/conductivity 300 x 46
variable tdiff equal f_2[45][3]-f_2[1][3]
thermo_style custom step temp pe ke etotal press lx ly lz f_3 v_tdiff
run 100000
write_restart equil.restart4
fix 2 all ave/spatial 1 100 100 x lower 2.46 v_temperature file temp.graphenedoped50 units box
run 100000
write_restart equil.restart5
fix 3 all thermal/conductivity 300 x 46
fix ave all ave/time 1 1 1000 v_tdiff ave running
thermo_style custom step temp epair etotal f_3 v_tdiff f_ave
run 100000
…
But i am facing problem in extracting kappa value from the log file…Here for detailed information i have attached input and log file
Could anyone please guide me to calculate kappa value. Thanking you in advance. I am waiting for any kind suggestion.
Sincerely,
Pooja Kansa Banik
Project student
Department of physics, Assam University
input.txt.txt (897 Bytes)
log.thermal (8.1 KB)
Dear lammps user,
I am a beginner of lammps. I am trying to calculate thermal conductivity of graphene nanoribbon using muller-plathe algorithm.For this i equlibriate the system then run for thermal conductivity using the following input
[…]
But i am facing problem in extracting kappa value from the log file…Here for detailed information i have attached input and log file
Could anyone please guide me to calculate kappa value. Thanking you in advance. I am waiting for any kind suggestion.
please use the information from the LAMMPS manual (there is a howto on thermal conductivity, the documentation for fix thermal/conductivity, and the information in the README file of the examples/KAPPA folder).
there should also be discussions on the various approaches in the mailing list archive.
axel.
This talk is also very descriptive. It walks through the Muller-Plathe methodology, how to implement it in LAMMPS, and how to get kappa.
https://lammps.sandia.gov/tutorials/italy14/italy_kappa_viscosity_Mar14.pdf
Dear Axel
Thanks a lot for quick response. As per your suggestion i looked into the information given in the README file and corresponding input and log file of the examples/KAPPA folder but unfortunately i couldnot understand how the dQ values has taken from the log file.
Could you please help me in calculating the value of dQ from log file.
Thanking you in advance.
Sincerely
Pooja Kansa Banik
Project student
Department of physics, Assam University
Dear Axel
Thanks a lot for quick response. As per your suggestion i looked into the information given in the README file and corresponding input and log file of the examples/KAPPA folder but unfortunately i couldnot understand how the dQ values has taken from the log file.
Could you please help me in calculating the value of dQ from log file.
sorry, but i think it is quite obvious what needs to be done and the examples/KAPPS/README file neatly shows how to get the values and it makes perfect sense to me when comparing it to the respective input and the documentation of the relevant fix thermal/conductivity. that is as much help as one can expect in somebody demonstrating how to compute those numbers with a piece of software. if you have difficulties figuring out what was done, then you have problems, that are not LAMMPS problems, and that cannot easily be resolved via e-mail, either.
axel