[CP2K:741] Re: CP2K in IBM PWR5 machinces

[LIANG Yunfeng]

Grazie!

I have compiled the serial version and found the same problem. Then I tested
it in water monomer case, again using the same input copied from
/cp2k/tests/QS/

the program stops at:

.....
 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_ALL            : diagonalization, state selective
  stepsize       :    0.15000000
  energy_gap     :    0.00100000
  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  ----------------------------------- OT
--------------------------------------

 *
 *** ERROR in cp_fm_syevd (MODULE cp_fm_diag)  ***
 *

 *** Matrix diagonalization failed  ***

 *** Program stopped at line number 151 of MODULE cp_fm_diag  ***
 ===== Routine Calling Stack =====
            7 cp_fm_syevd
            6 subspace_eigenvalues_ks
            5 init_scf_loop
            4 scf_env_do_scf
            3 qs_energies
            2 qs_forces
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 0

Should I copy the "AIX-PowerPC_POWER5.sopt"...

Ciao, Yunfeng


On Thu, Mar 6, 2008 at 12:34 PM, Fawzi Mohamed <fa... at gmx.ch> wrote:

> Hi Yunfeng ,
> If the error happens with the default H2O-32.inp then probably you
> miscompiled something. libraries, binding, compiler, error, it could be
> many things.
> Try if the serial version works.
> If it does check that blacs and scalapack work (do their tests).
> If they do then maybe you have found a compiler bug, give the exact
> version of your compiler/environment, it is useful to know.
> But probably it is just an mpi/blacs/scalapack compilation/configuration
> problem.
>
> ciao
> Fawzi
>
>  On Mar 6, 2008, at 7:23 PM, Teodoro Laino wrote:
>
> No.. that's enough..  have a look at the messages already posted several
> times about failing cholesky..
> it could be a problem of your system or a problem connected with the
> library you're using..
>
> ciao,
> teo
>
>  On 6 Mar 2008, at 18:51, LIANG Yunfeng wrote:
>
> Any message I should supply? Thank you again.
>
>
>
>
>
>
>
> >
>
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