[molpro-user] I/O error / No space left on device
knizia at theochem.uni-stuttgart.de
Fri Mar 18 14:15:34 GMT 2011
On Thursday 17 March 2011 16:23, psc wrote:
> Hello, our computational chemists have problem with dying jobs due to
> "no space" on device ,but there is plenty (about 1TB) in the location
> where the scratch files are stored and that's where the scratch file/s
> are written.
> They run in to this problem only when the calculation switches to the
> largest basis set. They said that "everything works up until I reset
> the basis to basis = aug-cc-pVTZ "
What kinds of jobs are they starting? It is quite possible to create CCSD(T)
or MRCI jobs for which 1 TB is not enough. In the former case there is not
much one can do (most people wouldn't have the patience to wait for their
completion anyway), in the latter one can switch to integral-direct mode,
where integrals are not written to disk.
If this should be happending for Hartree-Fock or MP2 or similar calculations,
then those calculations should be replaced by the density fitted variants,
which are also most likely orders of magnitude faster.
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