Krishna, Do you have the same problem for smaller systems? Most probably fdf files are useless in this case, since it is a compiler problem. My wild guess: check if you are using optimization O3. If you are, then lower it to O2.
Marcos On Thu, Jul 28, 2011 at 4:45 AM, krishna Mohan Grangadhran Prasanna < [email protected]> wrote: > Dear List, > > I am optimizing a Graphene+TCNE ((CN)2C=C(CN)2)) Diels-Alder adduct using > the .fdf file and geometries attached in this mail. > I use CG for the minimizing, and it done only the initial step and it got > crashed. > > The Log, error message: > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > siesta 00000000006B01C8 Unknown Unknown Unknown > siesta   ; 00000000006AC92F Unknown Unknown > Unknown > siesta 000000000058C8D3 Unknown Unknown Unknown > siesta 000000000058E46C Unknown Unknown Unknown > siesta 00000000005DC9CD Unknown Unknown Unknown > siesta 00000000005DCC86 Unknown &n bsp; Unknown > Unknown > siesta 0000000000434DCC Unknown Unknown Unknown > libc.so.6 0000003F1C61D974 Unknown Unknown Unknown > siesta 0000000000434CD9 Unknown Unknown Unknown > ... > ... > +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > +++++++++++ > > AND, > I note the <_.STRUCT_NEXT_ITER> file, which is, > > > ------------------------------------------------------------------------------------------ > $ more 10xGraphene.Final_.STRUCT_NEXT_ITER > 21.450000000 12.384163052 0.000000000 > 21.450000000 -12.384163052 0.000000000 > 0.000000000 0.000000000 20.000000000 > 210 > 1 6 NaN NaN NaN > 1 6 NaN NaN NaN > 1 6 NaN & nbsp; NaN NaN > 1 6 NaN NaN NaN > 1 6 NaN NaN NaN > ... > ... > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > **Also, the last part of .OUT file is, > > > ------------------------------------------------------------------------------------------ > * Maximum dynamic memory allocated = 109 MB > > siesta: ============================== > Begin CG move = 1 > &n bsp; ============================== > > outcell: Unit cell vectors (Ang): > 21.450000 12.384163 0.000000 > 21.450000 -12.384163 0.000000 > 0.000000 0.000000 20.000000 > > outcell: Cell vector modules (Ang) : 24.768326 24.768326 20.000000 > outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000 > outcell: Cell volume (Ang**3) : 10625.6119 > > ------------------------------------------------------------------------------------------ > > Additionally, I checked the FORCE_STRESS file and <siesta: Atomic forces > (eV/Ang):> from the .OUT file, which seems ok. > > So, does anyone know why this crash is occured? - I presumably think that > (because of _.STRUCT_NEXT_ITER), the Siesta steps into a Wrong geometry (ie. > because of F90's NaN in X Y Z), and hence the crash. But I dont know why. > > Thanks in advance > > *Dr. Krishna Mohan G. P.* > > Center for Superfunctional Materials, > > POSTECH (Pohang University of Science and Technology), > > Republic of Korea. > > [email protected] / +821075879321 >
