My Community

I'm frequently getting a seg fault that I trace to line 808 of hamil.F (see stack trace below). It occurs "randomly" but it is deterministic - i.e., it only happens for certain POSCAR/INCAR files, but it will occur every time a job is submitted with that POSCAR/INCAR. Seems to happen more often for small systems (molecule in a box) like the one attached.

The executable was compiled using the intel fortran compiler, version 18.0.0, with MKL (makefile.include is attached). I tried compiling with -check all in main.F, electron.F, rmm-diis.F, and hamil.F but that didn't catch anything. The input files are attached, along with stdout and stderr (cci_out, cci_err). The latest PAW pseudopotentials were used.


forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_std_orig 00000000014DEF3D Unknown Unknown Unknown
libpthread-2.12.s 000000371180F7E0 Unknown Unknown Unknown
vasp_std_orig 00000000006421EB hamil_mp_hamiltmu 808 hamil.F
vasp_std_orig 0000000000D0E827 rmm_diis_mp_eddrm 287 rmm-diis.F
vasp_std_orig 0000000000D7F92B elmin_ 408 electron.F
vasp_std_orig 0000000001366DA1 vamp_IP_electroni 4745 main.F
vasp_std_orig 0000000001343805 MAIN__ 2792 main.F
vasp_std_orig 000000000040EF5E Unknown Unknown Unknown
libc-2.12.so 000000371141ED1D __libc_start_main Unknown Unknown
vasp_std_orig 000000000040EE69 Unknown Unknown Unknown

Can you check what is the output of on the computer where you are running VASP?

In case it is not unlimited you should set it: In principle, you can add this command to your .bashrc or equivalent.

Yes, that did it!
Now I see that VHAMIL declares some pretty big arrays on the stack - makes sense now
Thanks for the tip