[CP2K:748] Re: CP2K in IBM PWR5 machinces

[LIANG Yunfeng]

Dear Fawzi,

I have now compiled a working cp2k in AMD Opertron machince. It is
encouraging...

Now I'm convinced that I have to compile lapack by my own. But I found it is
related to lots of flags...could you attach your make.inc file (for lapack)
for me?

Second question is: in IBM SMP machince, does cp2k work with BLAS (netlib)
as well? If works, what should I be aware? I made one through BLAS/LAPACK
and FFTW3, but I met the same problem as reported before. Maybe it is also
flag problem...

Regarding to ESSL, should and could I compile one by myself? Because I met
the same problem as reported before /or even worse---just failed in
compiling cp2k, when I compiled the lapack-3.1.1 with ESSL. I know it may be
related to the first question too.

Thanks
Sincerely, Yunfeng





On 3/8/08, Fawzi Mohamed <fa... at gmx.ch> wrote:
>
> 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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