Hi Lammps users,
I see that http://lammps.sandia.gov/doc/fix_thermal_conductivity.html (restriction part). SHAKE algorithm will alter the amount of transferred momentum. So it can only be used with flexible molecules. And I also see SHAKE method destroy temperature gradient which is established by command fix thermal/conductivity at later period of simulation. Is this another reason make it only be valid for flexible molecule?
My input files are attached.
in.gene will generate water.equil
in.test will read water.equil, and activate fix thermal/conductivity to do NEMD.
water.267 is water molecule file with 267 molecules.
At about 15000 timestep, temperature gradient is becoming unstable, and finally disappear.
All reply will be appreciated!
in.gene (1.89 KB)
in.test (2 KB)
water.267 (43.6 KB)
water.equil (124 KB)