[Pw_forum] compile on ia64-hp-hpux11.23

hgm20090101 hgm20090101 at 163.com
Sun Sep 26 11:10:04 CEST 2010


Dear all,
If the espresso has been compiled success on the below system, please tell me some hints on how to compile it. The pw.x that I compiled cannot perform  output  correctly. For example, when runing example01, though it indicates  " Writing output data file silicon.save",   only the charge file has been written, and ended abnormal by " MPI Application rank 0 killed before MPI_Finalize() with signal 11".
 I also encounter problem in iotk.  For example, when running test.x in iotk/ , it cannot run normally which ends with  " Memory fault(coredump)".
 
====The system is =========
hp unix
ia64-hp-hpux11.23
mlib for lapack and blas
mpif90  for mpi
=================
Your faithfully,
g. m. he
 
 
--------run on Si   of  example01 ---------
     Program PWSCF     v.4.1.3  starts ...
     Today is 26Sep2010 at 16:58: 0
     Parallel version (MPI)
     Number of processors in use:       1
     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     Subspace diagonalization in iterative solution of the eigenvalue problem:
     Too few procs for parallel algorithm
       we need at least 4 procs per pool
     a serial algorithm will be used

     Planes per process (thick) : nr3 = 20 npp =  20 ncplane =  400
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    253     2733   20    253     2733     85      531
 
     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     celldm(1)=  10.200000  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 )

     PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with:
                l(1) =   0
                l(2) =   1
     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)
     48 Sym.Ops. (with inversion)

   Cartesian axes
     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(  2) = (   0.2500000   0.2500000   0.2500000  )
     number of k points=   10
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   0.1875000
        k(    3) = (   0.1250000   0.1250000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000   0.1250000   0.8750000), wk =   0.1875000
        k(    5) = (   0.1250000   0.3750000   0.3750000), wk =   0.1875000
        k(    6) = (   0.1250000   0.3750000   0.6250000), wk =   0.3750000
        k(    7) = (   0.1250000   0.3750000   0.8750000), wk =   0.3750000
        k(    8) = (   0.1250000   0.6250000   0.6250000), wk =   0.1875000
        k(    9) = (   0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000   0.3750000   0.6250000), wk =   0.1875000
     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)
     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.02 Mb     (    350,   4)
        NL pseudopotentials             0.04 Mb     (    350,   8)
        Each V/rho on FFT grid          0.12 Mb     (   8000)
        Each G-vector array             0.02 Mb     (   2733)
        G-vector shells                 0.00 Mb     (     65)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.09 Mb     (    350,  16)
        Each subspace H/S matrix        0.00 Mb     (     16,  16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      8,   4)
        Arrays for rho mixing           0.98 Mb     (   8000,   8)
     Initial potential from superposition of free atoms
     starting charge    7.99901, renormalised to    8.00000
     Starting wfc are    8 atomic wfcs
     total cpu time spent up to now is      0.15 secs
     per-process dynamical memory:     2.5 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    18.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0
     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold
     Davidson diagonalization with overlap
     ethr =  7.75E-04,  avg # of iterations =  1.0
     total cpu time spent up to now is      0.46 secs
     total energy              =     -15.84097415 Ry
     Harris-Foulkes estimate   =     -15.86197052 Ry
     estimated scf accuracy    <       0.06141563 Ry
     iteration #  2     ecut=    18.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-04,  avg # of iterations =  1.0
     total cpu time spent up to now is      0.60 secs
     total energy              =     -15.84406636 Ry
     Harris-Foulkes estimate   =     -15.84437081 Ry
     estimated scf accuracy    <       0.00214295 Ry
     iteration #  3     ecut=    18.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-05,  avg # of iterations =  2.5
     total cpu time spent up to now is      0.77 secs
     total energy              =     -15.84451020 Ry
     Harris-Foulkes estimate   =     -15.84454237 Ry
     estimated scf accuracy    <       0.00007086 Ry
     iteration #  4     ecut=    18.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.86E-07,  avg # of iterations =  2.1
     total cpu time spent up to now is      0.96 secs
     total energy              =     -15.84452620 Ry
     Harris-Foulkes estimate   =     -15.84452929 Ry
     estimated scf accuracy    <       0.00000682 Ry
     iteration #  5     ecut=    18.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.52E-08,  avg # of iterations =  2.0
     total cpu time spent up to now is      1.14 secs
     total energy              =     -15.84452724 Ry
     Harris-Foulkes estimate   =     -15.84452726 Ry
     estimated scf accuracy    <       0.00000006 Ry
     iteration #  6     ecut=    18.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.18E-10,  avg # of iterations =  2.7
     total cpu time spent up to now is      1.34 secs
     End of self-consistent calculation
          k = 0.1250 0.1250 0.1250 (   335 PWs)   bands (ev):
    -5.6039   4.6467   5.9568   5.9568
          k = 0.1250 0.1250 0.3750 (   338 PWs)   bands (ev):
    -5.0584   3.0175   4.9012   4.9909
          k = 0.1250 0.1250 0.6250 (   337 PWs)   bands (ev):
    -3.9883   1.3106   3.5165   3.9919
          k = 0.1250 0.1250 0.8750 (   343 PWs)   bands (ev):
    -2.4615  -0.5936   2.7226   3.5069
          k = 0.1250 0.3750 0.3750 (   341 PWs)   bands (ev):
    -4.5395   1.5909   3.8905   5.4636
          k = 0.1250 0.3750 0.6250 (   340 PWs)   bands (ev):
    -3.5491   0.3750   2.8565   4.2745
          k = 0.1250 0.3750 0.8750 (   347 PWs)   bands (ev):
    -2.2719  -0.7033   2.0783   3.2106
          k = 0.1250 0.6250 0.6250 (   344 PWs)   bands (ev):
    -2.8220  -0.4390   2.1614   4.3230
          k = 0.3750 0.3750 0.3750 (   350 PWs)   bands (ev):
    -4.0849   0.2304   5.1432   5.1432
          k = 0.3750 0.3750 0.6250 (   343 PWs)   bands (ev):
    -3.3347  -0.5842   3.9340   4.6556
!    total energy              =     -15.84452726 Ry
     Harris-Foulkes estimate   =     -15.84452726 Ry
     estimated scf accuracy    <          8.8E-10 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =       4.79352695 Ry
     hartree contribution      =       1.07664132 Ry
     xc contribution           =      -4.81493686 Ry
     ewald contribution        =     -16.89975867 Ry
     convergence has been achieved in   6 iterations
     Forces acting on atoms (Ry/au):
     atom   1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   2 type  1   force =     0.00000000    0.00000000    0.00000000
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=  -10.23
  -0.00006958   0.00000000  -0.00000000        -10.23      0.00     -0.00
  -0.00000000  -0.00006958  -0.00000000         -0.00    -10.23     -0.00
  -0.00000000  -0.00000000  -0.00006958         -0.00     -0.00    -10.23

     Writing output data file silicon.save
MPI Application rank 0 killed before MPI_Finalize() with signal 11
-----------------end of run on Si in example01--------------------------
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