[CP2K:137] Re: dangling pointer on FORCE

[Nichols A. Romero]

I was running in parallel. I will try to find out what optimization were
used with SCALAPACK and write back. When I compiled SCALAPACK I usually use
conservative optimization, the sysadmin may have used optimizations galore.
Will find out.

On 6/21/07, Teodoro Laino <teodor... at gmail.com> wrote:
>
> Ciao Nichols,
> I cannot reproduce your bug.. I can run your original input file (normal
> BASIS_SET file) until 1209 steps and more.. (I just stopped because
> everything is normal)..
>
>
>
> *******************************************************************************
> ENSEMBLE TYPE = nvt
> STEP NUMBER = 1209
> TIME [FS] = 1209.000000
> CONSERVED QNTY = -0.213580139537E+04
>
> INSTANTANEOUS AVERAGES
> CPU [S] = 32.28 35.71
> {E-E0}/{k_b*N_at} = 0.195657945547E+01 0.227114913953E+01
> POTENTIAL ENERGY[hartree] = -0.213584840153E+04 -0.213585075326E+04
> KINETIC ENERGY[hartree] = 0.331089284264E+00 0.299157432586E+00
> TEMPERATURE[K] = 324.185 292.919
> PRESSURE[bar] = 0.331645507280E+06 0.329397226341E+06
>
> *******************************************************************************
>
>
> I really start thinking that the problem is in thelibraries you're using..
> Are you using the intel mkl cluster? or home compiled scalapack?
>
> Teo
> p.s.: in case you need I can send you the output file produced sofar
> (compressed is still pretty large.. 25 MB)..
>
> On 20 Jun 2007, at 17:17, Nichols A. Romero 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)
>
>
>
>
>
> >
>


-- 
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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