Re: [orca-list] Fwd: error when calculating gradients with vdw correction

[Joanmarie Diggs <jdiggs igalia com>]

Wrong Orca. This Orca is a screen reader for users who are blind. I'm
guessing you instead want http://cec.mpg.de/forum/ ?

--joanie

On 10/30/2013 02:42 PM, Juan C. Paniagua wrote:
> Hello,
>
> I'm trying to perform a geometry optimization of some large molecules
> with DFT including Grimme's van der Waals correction and the program
> aborts when calculating the Grimme's correction to the gradients. The
> same type of calculation runs without errors for a small molecule. I've
> tried it in several linux computers (some of them with large amounts of
> RAM), running with one processor and in parallel (with 8 proc) and also
> with a large scratch array (%MaxCore 5000) and with float storage with
> data compression (CFLOAT).
>
> The final part of the output in an 8 proc. run is:
> Exchange-correlation gradient    ... done
> Van der Waals correction         ... Process 6:  gdsp disp     -0.593650
>     -0.614605    3.4095e-02
> Process 4:  gdsp disp     -0.593650     -0.614605    3.4095e-02
> Process 1:  gdsp disp     -0.593650     -0.614605    3.4095e-02
> Process 2:  gdsp disp     -0.593650     -0.614605    3.4095e-02
> Process 5:  gdsp disp     -0.593650     -0.614605    3.4095e-02
> Process 7:  gdsp disp     -0.593650     -0.614605    3.4095e-02
> Process 3:  gdsp disp     -0.593650     -0.614605    3.4095e-02
>  internal error
> Process 0:  gdsp disp     -0.593650     -0.614605    3.4095e-02
> Error returned by the SCF gradient program
> CALLING COMMAND: mpirun -np 8
>  /prod/ORCA/orca_2_9_1_linux_x86-64/orca_scfgrad_mpi
> OX63DimHeliiBLYPdef2DWcosmo53Op.scfgrad.inp
> RETURN CODE    : 32000
> ABORTING THE RUN
>
> The final part of the output in a 1 proc. run is (in a different computer):
> Exchange-correlation gradient    ... done
> Van der Waals correction         ...  internal error
>  gdsp disp     -0.642981     -0.652029    1.3876e-02
> Error returned by the SCF gradient program
> CALLING COMMAND: /aplic/orca/2.9/orca_scfgrad
> OX63DimCupBLYPdef2DWcosmo53Op.scfgrad.inp
> RETURN CODE    : 32000
> ABORTING THE RUN
>
> I enclose an input file for 8 proc.
>
> I would appreciate any hint.
>
> Sincerely
>
> Juan Carlos Paniagua
> Prof. Titular del Dep. de Química Física
> Universitat de Barcelona
>
>
>
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