[CP2K:104] Re: dangling pointer on FORCE

Teodoro Laino teodor... at gmail.com
Thu May 31 00:36:41 CEST 2007


The problem you're experiencing is very probably popping out because  
of a bad instruction dirtying the memory somewhere..
I was able to track a possible problem not connected with the force  
pointer (though related with the warnings that ifort was
printing out in your output file).. after this fix (committed now in  
CVS) I can run your input file both with NAG and with g95:


   Number of electrons:              1080
   Number of occupied orbitals:       540
   Number of orbital functions:      2808

   Number of independent orbital functions:      2808

   Extrapolation method: initial_guess


SCF WAVEFUNCTION OPTIMIZATION

   Step  Update method              Time         Convergence         
Total energy
    
------------------------------------------------------------------------ 
-----
   ----------------------------------- OT  
--------------------------------------
   Allowing for rotations:  F
   minimizer      : DIIS                : direct inversion
                                          in the iterative subspace
                             using      : -   7 diis vectors
                                          - safer DIIS on
   preconditioner : FULL_KINETIC        : cholesky inversion of T + eS
   stepsize       :    0.15000000
   energy_gap     :    0.20000000
   eps_taylor     :   0.10000E-15
   max_taylor     :             4

   ----------------------------------- OT  
--------------------------------------
      1  OT DIIS        0.15E+00  906.31        0.0104124696     
-2034.0437223707
      2  OT DIIS        0.15E+00  753.14        0.0079131310     
-2055.1464826211
      3  OT DIIS        0.15E+00  746.54        0.0063728300     
-2076.3119871662
      4  OT DIIS        0.15E+00  779.70        0.0050762793     
-2086.0129069723
...

Can you try to update cp2k and recompile it?
In case it should fail again can you try with the latest intel fortan  
compiler?
Let us know

Teo

On 30 May 2007, at 18:40, Nichols A. Romero wrote:

> Here it is. I am using
> Intel(R) Fortran Compiler for Intel(R) EM64T-based applications,  
> Version 9.1 Build 20070109 Package ID: l_fc_c_9.1.041
>
> with the unchecked version the crashes are random. With the checked  
> version the CP2K will fail immediately. I attached a gzipped  
> version of the output.
>
> Let me know if there is any additional information that you need.
>
>
> On 5/30/07, Teodoro Laino <teodor... at gmail.com > wrote:
> Please post your input file..
>
> teo
> On 30 May 2007, at 17:48, Nichols A. Romero wrote:
>
>> which I can post upon request.
>
>
>
>
>
>
> -- 
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
>
> >
> <cubicGauche.inp.300>
> <cubicGauche.out.gz>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070531/a245b2a2/attachment.html>


More information about the CP2K-user mailing list