Integer too large to be represented in 4 bytes

[Yuan Li]

Dear Molpro users,

I compiled the molpro version 2021.1 from source code. I have one calculation and it was crashed in computing the spin-orbit coupling matrix. The error message is as follows: 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 Symmetry of spin-orbit operator:         7

 Symmetry of bra wavefunction:            4   S= 1.0  MS= 0.0

 Symmetry of ket wavefunction:            6   S= 1.0  MS= 1.0

 ? Error

 ? integer (dscal:n) too large to be represented in 4 bytes

 ? The problem occurs in lapack_int

 GLOBAL ERROR fehler on processor   1

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Then I was reconfiguring the molpro with option -with-lapack-int64 , but I got configure error:

LAPACK with 8-byte integers no longer supported

But I did try with molpro 2020, the configure option -with-lapack-int64 works. I would like to ask, is there anyways to configure molpro 2021.1 with LAPACK 8-byte integers? 

Thanks for any suggestions,

Yuan

[Andy May]

Dear Yuan,

This problem has been fixed already, please use the latest source from the repository (2021.2.1) which contains the fix that batches large daxpy calls.

Best wishes,

Andy

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[iri...@verizon.net]

Dear Molpro experts,

I got the same error using version 2022.3 (pre-compiled binary).  Do I need to build from source to avoid the error? 

 Bra wavefunction restored from record  5101.2 to file 7

 Bra wavefunction restored from record  5103.2 to file 7

 ? Error

 ? integer (dscal:n) too large to be represented in 4 bytes

 ? The problem occurs in lapack_int

Thanks for any tips,

Karl