[molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"

Edrisse Chermak edrisse.chermak at kaust.edu.sa
Wed Jul 3 12:46:16 BST 2013

Dear Rika, Dear Jeff,

You were right, that was a lapack 32 bits integer issue. I just
recompiled with the -nolapack option and tested with more than 2000,MW.
It solved the issue.

Thanks again for your valuable help,


On 07/02/2013 10:56 PM, Rika Kobayashi wrote:
>> 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.
> Hi Jeff,
> 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).
> Rika

Edrisse Chermak
Post-Doctoral Fellow
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Mobile : +966 544700264
Catalysis center - Modeling group, building 3 (Ibn Sina, West) floor 4
KAUST, Thuwal, Kingdom of Saudi Arabia


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