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

[Karl Irikura]

Hi again,

Same error with Molpro version 2024.1.  This is an atomic (Pb, basis=aug-cc-pwCVTZ-PP) spin-orbit CI calculation that failed after 15 days. 

Regards,

Karl

[Andy May]

Dear Karl,

I've made another fix for this and pushed out some new binaries for Linux (2024.1.1), hopefully this fixes the problem. The only difference compared to 2024.1.0 is the fix to address this specific error, so users do not need to update unless they encounter this issue.

Best wishes,

Andy

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[Andy May]

Dear Peng,

I don't think this can be from version 2024.3. I checked and the error message existed in 2024.1.0, but since then the error message was completely removed and the code was modified to batch over large cases. Perhaps you can check the version number? If it is 2024.1.0 or earlier then updating your Molpro should fix the problem. If you really believe this is occurring with a more recent Molpro then please let us know the name of the binary file you installed from, and send an input file that can reproduce the problem.

Best wishes,

Andy

On Wed, 7 Jan 2026 at 08:33, Peng Gao <gaoxian...@gmail.com> wrote:

Dear Molpro developers,

When I use the pre-built binaries of Molpro 2024.3 to calculate CASPT2, the following error occurs:

 RESULTS FOR STATE 1.1
 =====================

 Coefficient of reference function:   C(0) = 1.00000000 (fixed)   1.00000000 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.01853152   -0.02059582    0.46430520
 Singles      0.05880687   -0.19211503   -0.38423007
 Pairs        0.06178943   -0.29278613   -0.58557226
 Total        1.13912783   -0.50549698   -0.50549713
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ? Error
 ? integer (dscal:n) too large to be represented in 4 bytes
 ? The problem occurs in lapack_int

 GLOBAL ERROR fehler on processor   0     

Since the pre-built binaries do not include the configure file, is there any way to fix this issue? Or is it only possible to use a version compiled from source? 

Thanks for any suggestions,

Peng

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