[Octopus-users] octopus-1.4 with ifort 8.1 on SGI Altix 350
marques at teor.fis.uc.pt
Tue May 17 15:30:46 WEST 2005
On Tue, 2005-05-17 at 00:34 -0400, Fan, Fa-gung wrote:
> Dear Professor Marques,
(Unfortunately, I am still not professor ;)))
> Thank you very much. After adding "LCAOStart = no" to the bench-gs input file, the case ran.
> I also did few more tests with the case (bench-gs) and found that:
> 1) If parameter Spacing was set to 0.25 (or a larger value), the case ran even without adding "LCAOStart = no" to the input file.
> 2) If parameter Spacing was set to 0.15 (or a smaller value), a Segmentation fault terminated the job (even when "LCAOStart = no").
> Somehow, fine mesh caused the Segmentation fault (i.e., when the number of grid points exceeded certain value). It looks like the problem was related to failed memory allocation or array size exceeded while assigning values to the array.
It really looks like that there is not enough memory. The symptoms are
clear. Note that the LCAO takes a lot of memory. That's why you can run
without LCAO for smaller spacings. It is strange, though, as the benzene
molecule is quite small. I guess that you either are running in a
machine with very little memory, or you have a funny compiler that needs
some funny flags to allow the use of more memory. It is possible also
that you have very stringer settings in you machine (type limit or
ulimit, depending on your shell).
> I did not use netCDF. Can that be the reason?
No, netCDF will not change anything.
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