[molpro-user] CI program hanging up.

[Andy May]

Dawid,

This is quite a big calculation, so probably the job is really still 
running. I would suggest to run some smaller cases to get a feeling for 
the scaling to help you get an idea of how long the job will take.

Best wishes,

Andy

On 11/03/14 22:04, Dawid das wrote:
> Dear molpro users,
>
> I am wondering whether my calculations are actually running.
> When I check the output in scratch I can see that CI program has benn
> called:
>
> 1PROGRAM * CI (Multireference internally contracted CI)     Authors:
> H.-J. Werner, P.J. Knowles, 1987
>
>
>   Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.92D-06
>
>   Number of optimized states:  5  Roots:   1   2   3   4   5
>   Number of reference states:  5  Roots:   1   2   3   4   5
>
> And that's it. Does it mean, that calculations are actually being run or
> the program stalled?
>
> I also attach complete output.
>
> Maybe there's something wrong with input after all?
>
> Best wishes,
> Dawid Grabarek
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>