[molpro-user] Number of Active Orbitals

[Shenggang Li]

Intel MKL now has a version that uses 64-bit integers (ilp64), as well as
the AMD ACML.

I was trying to run a CISD calculation with more than 32 active orbitals,
but it failed:

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987

 TOO MANY ACTIVE ORBITALS: 36 THIS VERSION ALLOWS 32

I was running on an em64t platform with -i8 option.  Is there any way to
solve this problem?

Thanks,

On Feb 1, 2008 1:17 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:

> Daniel,
>
> 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,
>
> Andy
>
> 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 <http://nhn.ou.edu/%7Ebrue>
> > brue at nhn.ou.edu
>
>


-- 
Shenggang Li
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