[CP2K:742] Re: CP2K in IBM PWR5 machinces

[Teodoro Laino]

Dear Yunfeng,

Which input file of the test directory were you running?
Can you run the tests/QS/H2O.inp ?

Anyway this error message means that the problem is in your library..
Compiler version (xlf95_r -qversion)?

Teo

On 7 Mar 2008, at 19:00, LIANG Yunfeng wrote:

> 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
>

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