[SIESTA-L] segmentation fault after 140 CG steps

[Lianheng Tong]

Hi Everyone,










Any suggestions?  I have attached my input and output files.

Thank you very much in advance.

Lianheng

I tried to relax my molecule in siesta. However, I always encountered a segmentation fault after the program had ran for a while. This latest calculation ran for about two weeks, and after 139 CG steps, it suddenly crashed with an error message: [1]+ Segmentation fault siesta < 1-3-FDT-Au.fdf >& 1-3-FDT- Au.out & I have compiled siesta using pgf90 on a 32-bit intel machine. The memory usage I monitored at the time of crash is about 10% of the totoal memory. I also tried to restart the calculation from the spot it crashed, however I encountered the same segmentation error message just before the first relaxation step.

1-3-FDT-Au.tgz
Description: Binary data