[molpro-user] CI program hanging up.
MayAJ1 at cardiff.ac.uk
Mon Mar 31 11:58:47 BST 2014
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.
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
> 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
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> Molpro-user at molpro.net
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