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

["Juan C. Paniagua" <jpaniagua ub edu>]

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

Attachment: DCBDW.inp
Description: Binary data