dangling pointer on FORCE

[vweber]

Hi Nichols
Are you running in parallel? If yes, it might be the Cholesky routine
in scalapack that
makes the problem. You may try to compile scalapack without
optimization or/and
change compiler.
Good luck!
Valery






On Jun 20, 5:17 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> Teodoro,
>
> Sorry it took me so long to test.
>
> I tried the geometry from step number 459 and 457-458, but much too my
> surprise. I was not able to reproduce the error.
>
> As you suggested, I tried BASIS_MOLOPT. Unfortunately, the same identical
> error eventually occured. This time at step number 1155. Once again I tried
> the input geometry test, but the error could not be reproduced.
>
> Any other ideas? At the moment, it only seems like it can by doing MD from
> the starting geometry.
>
> On 6/4/07, Teodoro Laino <teodor... at gmail.com> wrote:
>
>
>
>
>
> > Thanks Nichols!
> > Can you reproduce the same error inputing the geometry corresponding to
> > the step number 459?In this case can you post the input file corresponding
> > to this geometry?
>
> > p.s.: very probably is a problem due to your basis set.. you may want to
> > try the new one available in
> > cp2k/tests/QS/BASIS_MOLOPT
>
> > On 4 Jun 2007, at 17:28, Nichols A. Romero wrote:
>
> > 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)
>
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)