[CP2K:105] Re: dangling pointer on FORCE

[Nichols A. Romero]

Teodoro,

Ran a couple of tests. CP2K (date:5/31/07) when compiled with all the checks
is failing in exactly the same manner as in the gzipped output file that I
sent you earlier. (So I will not bother resending the same output file.)

The _unchecked_ version also failed in exactly the same manner as in an
earlier version of CP2K (5/8/07) which I reported in my initial e-mail. Now,
I had run this input file with even earlier version of CP2K and it now
longer seems to be clear what is causing the crash. It frequently seemed
that it occured at different points with the same error message. This was a
libgm deregister memory error. I apologize for neglecting to mention this in
my initial e-mail.

Between the unchecked 5/8/07 and 5/31/07 version, there is now some
consistency. It seems to have something to do with obtaining the eigenvalues
of the unoccupied subspace (and probably nothing to do with memory or
dangling pointers). For those two versions, the errors occurs on NVT step
number 459:

  Lowest Eigenvalues of the unoccupied subspace spin            1
  -----------------------------------------------------

 ===== Routine Calling Stack =====

            9 cp_fm_cholesky_decompose
            8 make_basis_sv
            7 ot_eigensolver
            6 scf_post_calculation
            5 qs_energies
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn2
            1 CP2K
 *****************************************************************************
 *** 03:06:26 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose err=-300
***
 *** condition FAILED at line 116
***
 *****************************************************************************

 ===== Routine Calling Stack =====

            9 cp_fm_cholesky_decompose
            8 make_basis_sv
            7 ot_eigensolver
            6 scf_post_calculation
            5 qs_energies
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn2
            1 CP2K


 *************************************************************************
 *** ERROR in cp_fm_cholesky:cp_fm_cholesky_decompose processor      0 ***
 *************************************************************************

 *** condition FAILED at line 116 ***


 ===== Routine Calling Stack =====

            9 cp_fm_cholesky_decompose
            8 make_basis_sv
            7 ot_eigensolver
            6 scf_post_calculation
            5 qs_energies
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn2
            1 CP2K

 CP2K| Stopped by process
number                                               0
 CP2K| Abnormal program termination

[0] MPI Abort by user Aborting program !
[0] Aborting program!

 CP2K| Stopped by process
number                                               1
 CP2K| Abnormal program termination

forrtl: error (76): IOT trap signal

 CP2K| Stopped by process
number                                              13
 CP2K| Abnormal program termination



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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