[CP2K:743] Re: CP2K in IBM PWR5 machinces

[LIANG Yunfeng]

yes.

The compiler is:
IBM XL Fortran Enterprise Edition V10.1 for AIX
Version: 10.01.0000.0004

I use "AIX-PowerPC_POWER5.sopt" below(which I only modified little):


CC       = cc
CPP      = /usr/ccs/lib/cpp
FC       = xlf95 -qsuffix=f=f90
LD       = xlf95
AR       = ar -r -X64
DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL
CPPFLAGS = -C $(DFLAGS) -P
FCFLAGS  = -O2 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5
FCFLAGS2  = -O0 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5
LDFLAGS  = $(FCFLAGS) -L/usr/local/lib/ -bnoquiet\
           -bmaxdata:0x80000000 -bmaxstack:0x80000000
LIBS     = -llapack -lessl -lmass -lhm
OBJECTS_ARCHITECTURE = machine_aix.o
pint_types.o: pint_types.F
        $(FC) -c $(FCFLAGS2) $<


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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