[molpro-user] Problems during the execution of molpro

[Andy May]

Dimitri,

This problem is not related to the token. As the error message states,
this is due to the Hartree-Fock calculation failing to converge. Perhaps
increasing the basis set will help. Posting the input will help others
to advise you.

Best wishes,

Andy

Dimitri Cavalcanti wrote:
> Hello molpro users,
> 
>     i've tried to run the UF6 molecule in the molpro, but the program
> returns to me this error:
> 
>  GLOBAL ERROR fehler on processor  
> 0                                        
> 0:0:fehler:: 170059094
> (rank:0 hostname:microboard pid:10403):ARMCI DASSERT fail.
> armci.c:ARMCI_Error():260 cond:0
> Last System Error Message from Task 0:: Inappropriate ioctl for device
>   0: ARMCI aborting 0 (0).
>   0: ARMCI aborting 0 (0).
> system error message: Inappropriate ioctl for device
>   1: interrupt(1)
> WaitAll: No children or error in wait?
> 
> i read in the malling list about this problem, a how to fix it with the
> token file in ~/.molpro/token but it doesn't work to me. Continue giving
> the same error.
> 
> i've found in the outpu file this message:
> 
> Convergence:                0.00000000  (line search)     0.45000013   
> 25.08991896  (total)
>  ? Error
>  ? No convergence
>  ? The problem occurs in rhfpro
> 
> Some one can tell me whats wrong?
> 
> Thanks for all.
> 
> 
> -- 
> Dimitri de Pinho Cavalcanti
> Departamento de Química Fundamental - UFPE
> 2126-8447
> 
> 
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