[CP2K:746] Re: CP2K in IBM PWR5 machinces

[Fawzi Mohamed]

Hi Yunfeng,

It looks like a library problem (but it could also be the compiler).
You can contact the administrator of the machine to see if he is  
aware of something, and if he can help you out (maybe you are using  
the wrong version of the library, or he didn't update the libraries  
with the new compiler, but that was needed).
Then as Teo suggested you can try to compile the lapack routines from  
http://www.netlib.org/lapack/ and test them (with their test program).
Then compile using your lapack version.
And finally file some bug reports to IBM, the more the problem is  
clear, the more they will like it, hopefully the faster they will fix  
it.

sorry that your experience with cp2k was difficult, but there is  
hope, cp2k can work (and well) on PWR5 ;)

ciao
Fawzi
On Mar 7, 2008, at 7:58 PM, Teodoro Laino wrote:

> 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
>>>
>>
>>
>>
>>
>>
>
>
> >

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