Hi Axel,

I used to model a cubic simulation box with a nanoparticle in the middle. Now to calculate thermal conductivity using the NEMD direct box method, I have to put 2 simulation boxes next to each other.

When I had only one simulation box I didn’t get a minimization error. However, now I get this error ERROR on proc 0: Non-numeric atom coords - simulation unstable (…/domain.cpp:550)

Before the error I get this at the minimization stage

"Per MPI rank memory allocation (min/avg/max) = 14.54 | 14.54 | 14.54 Mbytes

Step Temp E_pair E_mol TotEng Press

0 0 inf 0 inf -nan

1 0 inf 0 inf -nan

Loop time of 9.28282 on 1 procs for 1 steps with 14102 atoms

100.0% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:

Stopping criterion = linesearch alpha is zero

Energy initial, next-to-last, final =

inf inf inf

Force two-norm initial, final = -nan -nan

Force max component initial, final = 50249.835 50249.835

Final line search alpha, max atom move = 0.0000000 0.0000000

Iterations, force evaluations = 1 1057

"

Input script and logfile are attached.

As always thanks for your help.

Best regards,

Yunes Salman

in.cu (4.7 KB)

log.lammps (8.7 KB)