[molpro-user] [SCF] more than 2000,
rxk900 at anusf.anu.edu.au
Tue Jul 2 20:56:26 BST 2013
> That error from DGESVD is consistent with passing a 64b integer to a
> 32b LAPACK library. I don't know the details of the Molpro
> configuration but since you are crossing the 2^31 byte boundary in
> your memory usage, it strikes as likely that something related to this
> is causing your error. Perhaps you can inspect your configuration for
> use of 64b integers in Molpro but a 32b BLAS/LAPACK library.
There is actually an easy fix (had to chase this up a year or so ago
so I don't have code to hand) of passing as argument the correct
amount of workspace needed. (I could try and locate it if anyone is
interested - only put it in once and since have taken the easy option
of using the 64-bit library which is a bit of overkill because the
BLAS work does appear to be batched to do 32-bit work).
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