[molpro-user] Number of Active Orbitals

Andy May MayAJ1 at Cardiff.ac.uk
Fri Feb 1 07:17:42 GMT 2008


You are correct, the -i8 option does not appear to be respected by
configure in this case. I guess the option only works on certain
systems, I will take a look at this, but I do not think this is easy to
fix. The good new is that the problem does not exist in the developer
build so any future release will fully respect this. The bad news is so
much has changed since it is impossible to backport this directly.

Note, if this had worked you would not be able to use your MKL BLAS
library since it contains 4 byte integers.

Best wishes,


Daniel Brue wrote:
> Dear Molpro users,
> I am trying to compile molpro 2006.1 from source using the Intel Fortran
> compiler v10 on a Dell precision with dual Xeon 32 bit processors and
> using Intel MKL libraries v9. I am trying to compile molpro to run with
> 32 active orbitals for mcscf calculations.
> Other instances of this question arising in the mailing list have said
> that this was not possible for 32 bit processors, however, we were able
> to compile molpro 2002.6 to run with 32 active orbitals and used this
> successfully for some years.
> Is it possible to get 32 active orbitals with the 2006 version of
> molpro? And if not, what is the limitation? If it can be done, how does
> one compile it to make this work?
> Running the configure script with the -i8 option appears to ignore the
> option and the -i8 flag is not used in compiling.
> Thanks for any help that anyone can offer.
> Sincerely,
> Daniel
> Daniel Brue
> Homer L. Dodge Dept. of Physics and Astronomy
> University of Oklahoma
> 440 W. Brooks St.
> Norman, OK 73019
> http://nhn.ou.edu/~brue
> brue at nhn.ou.edu

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