[molpro-user] A problem with one of the tests

[Andy May]

Shachar,

I wasn't able to reproduce the problem, can you post the full output and 
CONFIG file so I can see exactly what tools are being used?

Thanks,

Andy

On 06/02/13 02:48, Shachar Klaiman wrote:
> Dear Molpro users,
>
> I have encountered the following problem with the test
> : df_casscf_opt.test. Here are the final lines from the output where the
> error occurs :
>
>
> ---------------------------------------------------------------------------------------------------------------------
> PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner
>
>
>   BFGS update of hessian
>
>   Geometry optimization using default procedure for command DF-RS2
>
>   Geometry written to block  1 of record 700
>
>   Making model hessian for Z-matrix coordinates
>
>   Quadratic Steepest Descent - Minimum Search
>
>   ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX
> GRADNORM    GRADRMS     STEPMAX     STEPLEN     STEPRMS   CPU-time
>     1   -38.86445680   -38.82488834     0.03956845  0.49302702
>   0.49938009  0.35311505  0.42953413  0.44864863  0.22432431      1.39
>     2   -38.82488834   -38.75725417     0.06763417  0.23696929
>   0.23773430  0.16810353  0.42606560  0.44007573  0.22003787      3.56
>     3   -38.75725417   -38.71593659     0.04131758  0.26239688
>   0.26278510  0.18581712  0.59953756  0.59998255  0.29999128      4.37
>   isym=  1   i=  2  j=  1  f(ij)=  0.5086D-03
>   ? Error
>   ? Fsa(inact) not diagonal
>   ? The problem occurs in AssembleFsa
> df_casscf_opt.test: ERRORS DETECTED: non-zero return code ... inspect output
>
> ---------------------------------------------------------------------------------------------------------------------
> Molpro was installed using intel compiler version 12.1.3 and intel mpi
> version 4,0,3. MKL math libraries were used for blas. All other tests
> seem to work fine.
>
> Has anyone encountered this problem before?
>
> Best,
> Shachar
>
>
>
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