Compilation error with openmp

[sandeep]

Thank you for reply.  Using this flag, compilation is done without any
error. But, when i try to run the test case (H2O-32.inp or H2O.inp )
they terminated at the following



 ************************** Velocities initialization
**************************
 Initial
Temperature                                                    300.00
K
 COM velocity:            0.000000000000      0.000000000000
0.000000000000
 
*******************************************************************************


 Number of
electrons:                                                         16
 Number of occupied
orbitals:                                                  8
 Number of molecular
orbitals:                                                 8

 Number of orbital
functions:                                                 46
 Number of independent orbital
functions:                                     46

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.1     0.95707449       -34.0259068763
-3.40E+01
Aborted

--------------

I am not able to figure out the source of error. Any help is greatly
appreciated.

Thanks.

Regards,
Sandeep

On Jun 22, 5:08 pm, Iain Bethune <ibet... at epcc.ed.ac.uk> wrote:
> You should add -D__HAS_NO_OMP_3 to your arch file to work around this.  CP2K assumes OpenMP 3 compliance.  See the 'INSTALL' file section 3.c. for details.
>
> Cheers
>
> - Iain
>
> --
>
> Iain Bethune
> Applications Consultant, EPCC
>
> Email: ibet... at epcc.ed.ac.uk
> Tel/Fax: +44 (0)131 650 5201/6555
> Mob: +44 (0)7598317015
> Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ
>
> On 22 Jun 2011, at 12:18, Alin Marin Elena wrote:
>
>
>
>
>
>
>
>
>
> > On Wed 22 Jun 2011 16:37:30 Sandeep Kumar Reddy wrote:
> >> Dear all,
> >>              I try to compile cp2k with openmp with intel compilers. But it
> >> is terminated with following error.
>
> >> fortcom: Error:
> >> /home/sandeep/software/cp2k-openmp/cp2k/makefiles/../src/fft_tools.F, line
> >> 1572: Syntax error, found IDENTIFIER 'COLLAPSE' when expecting one of:
> >> PRIVATE FIRSTPRIVATE REDUCTION SHARED IF DEFAULT COPYIN NUM_THREADS
> >> LASTPRIVATE ...
> >> !$omp parallel do default(none) collapse(2) &
> >> --------------------------------^
>
> > loop collapse is an openmp 3.0 feature
> >http://wikis.sun.com/display/openmp/Loop+Collapse
>
> > your compiler does not support it...
>
> > regards,
> > Alin
>
> > --
> > Without Questions there are no Answers!
> > _____________________________________________________________________
> >  Alin Marin ELENA
> >  Advanced Molecular Simulation Research Laboratory
> >  School of Physics, University College Dublin
> >  ----
> >  Ardionsamblú Móilíneach Saotharlann Taighde
> >  Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath
>
> >  -----------------------------------------------------------------------------------
> >  http://alin.elenaworld.net
> >  ______________________________________________________________________
>
> --
> The University of Edinburgh is a charitable body, registered in
> Scotland, with registration number SC005336.