Hiya,
Thanks for the tip. I started using [buck/coul/cut ] for my bulk gallium oxide pair coefficients, and it certainly has sped up the calculation time.
However, strangely enough this error persists - I get [ERROR: Thermo and fix not computed at compatible times (…/thermo.cpp:288)] right before the temperature profile is calculated.
Note: I’ve adapted my code from the [in.heat] LAMMPS example in [\Examples\KAPPA] - injecting and subtracting heat from the system, getting the temperature profile and calculating thermal conductivity from that.
The last lines, where the error occurs are as in the example file:
[variable tdiff equal f_2[11][3]-f_2[1][3]
fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000
thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
run 20000]
Changing any of the parameters here hasn’t removed the error. Furthermore, it hasn’t appeared in my analogous runs for bulk silicon or diamond (using tersoff potentials there), and changing said parameters, doesn’t seem to introduce this error to these runs either…
Would anyone know what could be causing this or how to fix it?
Best,
Alexander Petkov
I already commented on that error message in my previous email. Axel
Ah, I see - for some reason I missed your e-mail, it was weirdly hidden but I’ve read through it now.
That makes sense - I think I may know what’s been causing the error at that point.
However, in the simulation I’m referring to now (as opposed to last time) I’m no longer using any minimisation.
I double checked, and (my apologies) the error is actually slightly different this time (It looked similar at first glance, so I didn’t think twice)
It’s [ERROR: Variable tdiff: Fix in variable not computed at a compatible time (…/variable.cpp:1692)]
It’s still those same last lines taken from ‘[Examples\KAPPA\heat.in]’:
[variable tdiff equal f_2[11][3]-f_2[1][3]
fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000
thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
run 20000]
In this simulation I only input heat, so no weird/unnecessary commands (as this works for replacing the material with silicon/diamond).
Best,
Alexander Petkov
that error message has the same cause. the variable is referenced by
the thermo output and if that is not done on commensurate time steps
with the fix, which is invoked on every timestep divisible by 1000
starting with 13000.
axel.