Hello,
I am using the fix thermal/conductivity command to compute thermal conductivity, and I'm having problems with the fix output. Instead of adding the KE swapped every time step, my script seems to only swap KE once, and the output then remains constant. Does anyone have any advice or experience with this problem? I have attached some input/output.
Input:
fix KEexch all thermal/conductivity 100 z 50 #Computes Ke swapped in kCal/mol
compute ke all ke/atom
variable temp atom c_ke*v_N/(1.5*v_kB*v_J2kCal) #Computes per-atom temperature in K
thermo_style custom step elapsed f_KEexch
fix Tgrad rect ave/spatial 1000 1 10000 z lower 1.0 v_temp file tmp.profile units box
run 100000
Output:
Step Elapsed KEexch
60000 0 0
61000 1000 8.1539242
62000 2000 8.1539242
63000 3000 8.1539242
64000 4000 8.1539242
65000 5000 8.1539242
66000 6000 8.1539242
67000 7000 8.1539242
68000 8000 8.1539242
69000 9000 8.1539242
70000 10000 8.1539242
Thanks,
Dane Tikunoff