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)