[Pw_forum] Diagnoses for two pw.x error messages

Steven Kirk Steven.Kirk at hv.se
Thu Jun 15 16:19:14 CEST 2006


Hello,

I would be grateful if someone could diagnose the following error 
messages. Both arise when running the very first calculation 
(al.cg.band.in) in Example 01 from the test set supplied with Espresso 3.1.

In both cases, the system running the program is an Opteron (AMD64) 
cluster, and the executable (pw.x) has been linked with the ACML and 
internal FFTW libraries, and using PathScale C,C++,F90 and F77 compilers.

Case 1: pw.x compiled as a serial application - output is
      Program PWSCF     v.3.1    starts ...
      Today is 15Jun2006 at  8:23:20

      Ultrasoft (Vanderbilt) Pseudopotentials

      Current dimensions of program pwscf are:

      ntypx = 10   npk = 40000  lmax =  3
      nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8


      bravais-lattice index     =            2
      lattice parameter (a_0)   =       7.5000  a.u.
      unit-cell volume          =     105.4688 (a.u.)^3
      number of atoms/cell      =            1
      number of atomic types    =            1
      kinetic-energy cutoff     =      15.0000  Ry
      charge density cutoff     =      60.0000  Ry
      convergence threshold     =      1.0E-06
      beta                      =       0.7000
      number of iterations used =            8  plain     mixing
      Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
      celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

      crystal axes: (cart. coord. in units of a_0)
                a(1) = ( -0.500000  0.000000  0.500000 )
                a(2) = (  0.000000  0.500000  0.500000 )
                a(3) = ( -0.500000  0.500000  0.000000 )

      reciprocal axes: (cart. coord. in units 2 pi/a_0)
                b(1) = ( -1.000000 -1.000000  1.000000 )
                b(2) = (  1.000000  1.000000  1.000000 )
                b(3) = ( -1.000000  1.000000 -1.000000 )


      PSEUDO 1 is Al         zval =  3.0   lmax= 1   lloc= 0
      (in numerical form:   171 grid points, xmin =  0.00, dx = 0.0000)

      atomic species   valence    mass     pseudopotential
         Al             3.00    26.98000     Al( 1.00)

      48 Sym.Ops. (with inversion)


    Cartesian axes

      site n.     atom                  positions (a_0 units)
          1           Al  tau(  1) = (   0.0000000   0.0000000 
0.0000000  )

      number of k points=   28
                        cart. coord. in units 2pi/a_0
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
         k(    2) = (   0.0000000   0.0000000   0.1000000), wk =   0.0714286
         k(    3) = (   0.0000000   0.0000000   0.2000000), wk =   0.0714286
         k(    4) = (   0.0000000   0.0000000   0.3000000), wk =   0.0714286
         k(    5) = (   0.0000000   0.0000000   0.4000000), wk =   0.0714286
         k(    6) = (   0.0000000   0.0000000   0.5000000), wk =   0.0714286
         k(    7) = (   0.0000000   0.0000000   0.6000000), wk =   0.0714286
         k(    8) = (   0.0000000   0.0000000   0.7000000), wk =   0.0714286
         k(    9) = (   0.0000000   0.0000000   0.8000000), wk =   0.0714286
         k(   10) = (   0.0000000   0.0000000   0.9000000), wk =   0.0714286
         k(   11) = (   0.0000000   0.0000000   1.0000000), wk =   0.0714286
         k(   12) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
         k(   13) = (   0.0000000   0.1000000   0.1000000), wk =   0.0714286
         k(   14) = (   0.0000000   0.2000000   0.2000000), wk =   0.0714286
         k(   15) = (   0.0000000   0.3000000   0.3000000), wk =   0.0714286
         k(   16) = (   0.0000000   0.4000000   0.4000000), wk =   0.0714286
         k(   17) = (   0.0000000   0.5000000   0.5000000), wk =   0.0714286
         k(   18) = (   0.0000000   0.6000000   0.6000000), wk =   0.0714286
         k(   19) = (   0.0000000   0.7000000   0.7000000), wk =   0.0714286
         k(   20) = (   0.0000000   0.8000000   0.8000000), wk =   0.0714286
         k(   21) = (   0.0000000   0.9000000   0.9000000), wk =   0.0714286
         k(   22) = (   0.0000000   1.0000000   1.0000000), wk =   0.0714286
         k(   23) = (   0.0000000   0.0000000   0.0000000), wk =   0.0714286
         k(   24) = (   0.1000000   0.1000000   0.1000000), wk =   0.0714286
         k(   25) = (   0.2000000   0.2000000   0.2000000), wk =   0.0714286
         k(   26) = (   0.3000000   0.3000000   0.3000000), wk =   0.0714286
         k(   27) = (   0.4000000   0.4000000   0.4000000), wk =   0.0714286
         k(   28) = (   0.5000000   0.5000000   0.5000000), wk =   0.0714286

      G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

      nbndx  =     8  nbnd   =     8  natomwfc =     9  npwx   =     113
      nelec  =   3.00  nkb   =     4  ngl    =      31

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from  cfft3d  : error #         1
       no scalar fft driver specified
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

Case 2: pw.x executable compiled and linked with installed HP MPI libraries.

The run does not get as far this time, but fails with:

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      task #         0
      from data_structure : error #         1
      number of sticks 0
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

A previous post on the mailing list leads me to think these two crashes 
might be related, somewhere in the FFTs. Can anyone help diagnose the 
problem(s) ?

Many thanks in advance,
Steve Kirk

-- 
Dr. Steven R. Kirk           <Steven.Kirk at hv.se, S.R.Kirk at physics.org>
Dept. of Technology, Mathematics & Computer Science  (P)+46 520 223215
University West                                      (F)+46 520 223299
P.O. Box 957 Trollhattan 461 29 SWEDEN       http://taconet.webhop.org



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