[CP2K:745] Re: CP2K in IBM PWR5 machinces

[Teodoro Laino]

ok.. the AIX machine we use has the following compiler:

IBM XL Fortran Advanced Edition V10.1 for Linux
Version: 10.01.0000.0003

Since that input file (H2O.inp) is known to work, your issue is  
related very probably to the libraries..
At least for the serial version you can copmiler blas/lapack by  
yourself and check that the issue is not
the compiler..

cheers
teo

On 7 Mar 2008, at 19:34, LIANG Yunfeng wrote:

> Which input file of the test directory were you running?
> Can you run the tests/QS/H2O.inp ?
>
> I was using exactly the tests/QS/H2O.inp, simply moving it into  
> another directory...
>
> Sincerely, Yunfeng
>
>
>
>
> On Fri, Mar 7, 2008 at 12:05 PM, Teodoro Laino  
> <teodor... at gmail.com> wrote:
> 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
>>
>
>
>
> >

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080307/be18ed9b/attachment.htm>