[Wien] I/O-Error in dstart
frotscher at chemie.uni-hamburg.de
Mon Sep 22 09:47:08 CEST 2003
-----BEGIN PGP SIGNED MESSAGE-----
On Monday 22 September 2003 08:53, Torsten Andersen wrote:
> did your lstart succeed?
> Otherwise, is it a problem just for this case? If not, try to compile
> dstart with -O0.
> If it is a problem just for this case, check your *.in* files and your
> struct file.
I'd like to put it this way: I'd like to run a rather complex structure (133
atoms) on a strong parallel machine. Here dstart fails with above error
message. I am able to run simpler problems on that machine, and I am able to
run the complex structure on a normal PC (at least the initialization cycle,
running the scf-cycle would probably take ages).
The structure itself seems to be correct (at least the asymmetric atoms and
the number of those created by symmetry operations). The atom positions might
not be entirely correct, which might cause xcrysden to spit out messages like
"WARNING: atom "xx" has huge number of bonds !!!" or "WARNING: Bond angle
(0.035521 degrees) between atom xx and atom yy is very small"
But, as I am able to run the initialization cycle on the PC, the problem must
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.2.2-rc1-SuSE (GNU/Linux)
-----END PGP SIGNATURE-----
More information about the Wien