Recently, I have use lammps to conduct parallel computation.However there is sth wrong with relaxation process. The process just stop without any prompt message. The in put document and log document are just in the attacahment.
I look forward to your reply.
in.sub (1.98 KB)
log.lammps (4.08 KB)
Here is the initial and final state of your first minimization.
Step PotEng Lx Ly Lz Press Pxx Pyy Pzz eatoms Temp tempmobi templowe
0 inf 179.52 179.52 408.1 nan nan nan nan inf 0 0 0
1 inf 179.52 179.52 408.1 nan nan nan nan inf 0 0 0
Loop time of 1794.18 on 16 procs for 1 steps with 1008898 atoms
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 = 0.980094 0.980094
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1020
Nan and Inf indicate bad input, e.g. overlapping atoms.
Thank you for your reply. In my simulation,we have double layer coating relaxed. When I lay the Ni upon the Ag, it conduct without any problems. However, as I exchange the location letting Ag upon Ni, it has the problems as u have said. To avoid the overlapping,I enhance the distance of atom around the interface, hut it has the same problems. Looking forward to your reply again.
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