[molpro-user] integer too large error

Andy May ajmay81 at gmail.com
Mon Jun 15 11:55:55 BST 2015


Molpro is using 8-byte integers, and the BLAS/LAPACK library you are linked
against has 4-byte integers (or at least this is what Molpro's configure
has deduced). One of the 8-byte integer values is simply too large to be
represented using a 4-byte integer, and thus the program crashes.

The solution is to use a BLAS/LAPACK library with 8-byte integers. If you
already are and configure just got it wrong then you can manually hack the
values of BLAS_INT and LAPACK_INT which are defined in the MACROS variable
in CONFIG file. Then just:

rm src/netlib/*/*.o

Best wishes,


On 9 June 2015 at 17:06, Harvey Wasserman <hjwasserman at lbl.gov> wrote:

> Machine: Cray XC30
> MPI-2 version of Molpro version 2012.1.21
> Compiled with intel/composer_xe_2015.1.133
> using ./configure -batch -mpp -mppbase $CRAY_MPICH2_DIR/include
> FFLAGS=-i8 -pc64 -auto -cxxlib
> MP2 geometry optimization problem
> Selected output:
> Fortran compiler diagnostic
>  ***************************
>  integer size                  8
>  double precision size         8
>  logical size                  8
>  MP2 Gradient info saved on record         5200.1
> PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner
>  BFGS update of hessian
>  Geometry optimization using default procedure for command MP2
>  Geometry written to block  1 of record 700
>  ? Error
>  ? integer too large to be represented in 4 bytes
>  ? The problem occurs in mint8to4
> Does anyone know what causes this error and program termination?  Thanks.
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150615/6cff84ea/attachment.html>

More information about the Molpro-user mailing list