[molpro-user] Number of Active Orbitals
Daniel A. Brue
brue at nhn.ou.edu
Thu Jan 31 17:40:45 GMT 2008
Peter, Thank you for getting back to me on this. I find, though, that
the CONFIG file created by the configure script is unchanged by whether
I include the -i8 option. I have attached my CONFIG file in case it
might be helpful.
Peter Knowles wrote:
> configure -i8
> should just work, certainly with the Intel compiler.
> On 5 Jan 2008, at 03:23, 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.
>> Daniel Brue
>> Homer L. Dodge Dept. of Physics and Astronomy
>> University of Oklahoma
>> 440 W. Brooks St.
>> Norman, OK 73019
>> brue at nhn.ou.edu
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone: +44 29208 79182 Fax: +44 2920874030 Email
> KnowlesPJ at Cardiff.ac.uk
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