[CP2K:105] Re: dangling pointer on FORCE

[Nichols A. Romero]

Teodoro,

Many thanks. I will attempt this tomorrow.


On 5/30/07, Teodoro Laino <teodor... at gmail.com> wrote:
>
> 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>
>
>
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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