[molpro-user] MOLPRO 2006.1 test failed for hcn_opttssl

Nick Wilson WilsonNT at Cardiff.ac.uk
Mon Jun 12 15:55:37 BST 2006

Dear Shenggang,

We have noticed this with certain installations of the acml blas library 
when used with the portland compiler.

The optimiser is converging to a slightly different structure which is 
the reason for the different results. We are investigating the exact 
reason but it appears to be small numerical differences when using that 
blas library. You can try downloading the latest acml from:
or changing to a different blas library such as atlas.

Best wishes,
Nick Wilson

Shenggang Li wrote:
> I am using the 64-bit PGI compilers 6.0-8 on an AMD Opteron computer.
> GA was built with the following command:
> make TARGET=LINUX64 FC=pgf90 CC=pgcc COPT="-fastsse -B" FOPT=-fastsse
> I used the following CONFIG file to build MOLPRO:

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