Hello,
Thanks very much for the reply! I searched for LAMMPS and debugger, but I guess due to my lack of experience, I haven’t yet been able to get a clear understanding of how to proceed.
However, I found that on one of the machines, if I change the command line option from -sf hybrid intel omp to -sf omp, the output frequency turns to be normal. After 4400 steps, there is a warning message at the bottom of the log file:
WARNING: H matrix size has been exceeded: m_fill=5095 H.m=5000
(../fix_qeq_slater.cpp:214)
The output to the log file stopped although the job for LAMMPS is still running. I also searched for this warning message. Inspired by a previous post, I think the problem is that some atoms’ neighbors change significantly during the simulation due to my initial configuration.
By the way, the option -sf hybrid intel omp works for a simple bulk simulation. But for my new system, no output is written to the log file.
I guess I would need to test the settings of fix qeq/slater or I should start with a potential that does not require charge equilibration. Could you please give me some further advice if it does not bother you too much?
Any help would be appreciated very much!