[Pw_forum] PW is frozen

Paolo Giannozzi paolo.giannozzi at uniud.it
Tue Apr 2 21:43:55 CEST 2013


On Fri, 2013-03-29 at 10:38 +0100, TRINITE Virginie wrote:

> I find a very strange behavior of pw.x: It run endlessly without
> output anything and with no error, and I have  finally to kill it
> 
> This behavior appears by using 6 processors for Iron calculation

your input works for me on 6 processors (more exactly, 6 processes
on 2 processors), with slightly different pseudopotentials. V.5.0 
may run into strange problems on some machines with k-point
parallelization (details in the Doc/release-notes file).
If this is not your case, it is hard to say what the problem can 
be without the possibility to make a few tests and to see what is
really happening and under which exact conditions. Apart from trying 
a more recent version, you might consider a poor-man (or poor-woman)
debugging by inserting print statements in the main program until
you figure out where it hangs

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 
-------------- next part --------------

     Program PWSCF v.5.0.2 (svn rev. 10092) starts on  2Apr2013 at 21:25:23 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     6 processors
     R & G space division:  proc/nbgrp/npool/nimage =       6
     Reading input from prova.in

     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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         294     117     37                 8127     2053     371
     Max         295     118     38                 8129     2061     373
     Sum        1765     703    223                48767    12339    2229
 
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.9029 (a.u.) for type    1


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.5240  a.u.
     unit-cell volume          =      69.4196 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =     120.0000  Ry
     charge density cutoff     =    1200.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00

     celldm(1)=   6.524000  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 alat)
               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/alat)
               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 Fe read from file:
     ./tmp/Fe.pbe-spn-rrkjus.UPF
     MD5 check sum: 02ad8c77f3a0d0691eda07680c578b48
     Pseudo is Ultrasoft + core correction, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1191 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Fe            16.00    55.84700     Fe( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Fe           1.000

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=   120  Methfessel-Paxton smearing, width (Ry)=  0.0100

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:    48767 G-vectors     FFT dimensions: (  54,  54,  54)

     Smooth grid:    12339 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.05 Mb     (     263,   12)
        NL pseudopotentials             0.07 Mb     (     263,   18)
        Each V/rho on FFT grid          0.80 Mb     (   26244,   2)
        Each G-vector array             0.06 Mb     (    8129)
        G-vector shells                 0.00 Mb     (     431)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.19 Mb     (     263,   48)
        Each subspace H/S matrix        0.04 Mb     (      48,   48)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      18,   12)
        Arrays for rho mixing           3.20 Mb     (   26244,    8)

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms

     starting charge   15.99956, renormalised to   16.00000
     Starting wfc are   13 randomized atomic wfcs

     total cpu time spent up to now is        7.2 secs

     per-process dynamical memory:    19.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.2

     negative rho (up, down):  0.000E+00 1.375E-04
 
     Magnetic moment per site:
     atom:    1    charge:   14.2545    magn:    7.9322    constr:    0.0000

     total cpu time spent up to now is       23.8 secs

     total energy              =    -253.16250962 Ry
     Harris-Foulkes estimate   =    -248.53039960 Ry
     estimated scf accuracy    <       3.62826699 Ry

     total magnetization       =     5.59 Bohr mag/cell
     absolute magnetization    =     5.59 Bohr mag/cell

     iteration #  2     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.5

     negative rho (up, down):  0.000E+00 2.820E-05
 
     Magnetic moment per site:
     atom:    1    charge:   14.5554    magn:    3.2477    constr:    0.0000

     total cpu time spent up to now is       35.5 secs

     total energy              =    -254.21825300 Ry
     Harris-Foulkes estimate   =    -253.79504207 Ry
     estimated scf accuracy    <       0.75661457 Ry

     total magnetization       =     3.41 Bohr mag/cell
     absolute magnetization    =     3.45 Bohr mag/cell

     iteration #  3     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.73E-03,  avg # of iterations =  1.6

     negative rho (up, down):  0.000E+00 2.579E-05
 
     Magnetic moment per site:
     atom:    1    charge:   14.4429    magn:    2.2457    constr:    0.0000

     total cpu time spent up to now is       47.1 secs

     total energy              =    -254.25057717 Ry
     Harris-Foulkes estimate   =    -254.43653516 Ry
     estimated scf accuracy    <       0.45190127 Ry

     total magnetization       =     2.30 Bohr mag/cell
     absolute magnetization    =     2.40 Bohr mag/cell

     iteration #  4     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-03,  avg # of iterations =  2.0

     negative rho (up, down):  0.000E+00 1.496E-05
 
     Magnetic moment per site:
     atom:    1    charge:   14.4931    magn:    2.0118    constr:    0.0000

     total cpu time spent up to now is       59.2 secs

     total energy              =    -254.35044976 Ry
     Harris-Foulkes estimate   =    -254.35266068 Ry
     estimated scf accuracy    <       0.00971980 Ry

     total magnetization       =     2.05 Bohr mag/cell
     absolute magnetization    =     2.17 Bohr mag/cell

     iteration #  5     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-05,  avg # of iterations =  2.8

     negative rho (up, down):  0.000E+00 4.092E-06
 
     Magnetic moment per site:
     atom:    1    charge:   14.4973    magn:    1.5279    constr:    0.0000

     total cpu time spent up to now is       72.2 secs

     total energy              =    -254.35617745 Ry
     Harris-Foulkes estimate   =    -254.35542229 Ry
     estimated scf accuracy    <       0.00480898 Ry

     total magnetization       =     1.68 Bohr mag/cell
     absolute magnetization    =     1.79 Bohr mag/cell

     iteration #  6     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.01E-05,  avg # of iterations =  1.5
 
     Magnetic moment per site:
     atom:    1    charge:   14.4869    magn:    0.8152    constr:    0.0000

     total cpu time spent up to now is       83.9 secs

     total energy              =    -254.35433608 Ry
     Harris-Foulkes estimate   =    -254.36027570 Ry
     estimated scf accuracy    <       0.00153060 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =     1.42 Bohr mag/cell

     iteration #  7     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.57E-06,  avg # of iterations =  2.6
 
     Magnetic moment per site:
     atom:    1    charge:   14.4866    magn:    0.8061    constr:    0.0000

     total cpu time spent up to now is       98.3 secs

     total energy              =    -254.36280417 Ry
     Harris-Foulkes estimate   =    -254.36283137 Ry
     estimated scf accuracy    <       0.00022620 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.89 Bohr mag/cell

     iteration #  8     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-06,  avg # of iterations =  1.8
 
     Magnetic moment per site:
     atom:    1    charge:   14.4868    magn:    0.9072    constr:    0.0000

     total cpu time spent up to now is      110.0 secs

     total energy              =    -254.36279609 Ry
     Harris-Foulkes estimate   =    -254.36286339 Ry
     estimated scf accuracy    <       0.00004057 Ry

     total magnetization       =     0.83 Bohr mag/cell
     absolute magnetization    =     0.87 Bohr mag/cell

     iteration #  9     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-07,  avg # of iterations =  2.2
 
     Magnetic moment per site:
     atom:    1    charge:   14.4863    magn:    0.9218    constr:    0.0000

     total cpu time spent up to now is      122.7 secs

     total energy              =    -254.36293067 Ry
     Harris-Foulkes estimate   =    -254.36293449 Ry
     estimated scf accuracy    <       0.00000347 Ry

     total magnetization       =     0.90 Bohr mag/cell
     absolute magnetization    =     0.93 Bohr mag/cell

     iteration # 10     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-08,  avg # of iterations =  1.8
 
     Magnetic moment per site:
     atom:    1    charge:   14.4864    magn:    0.9038    constr:    0.0000

     total cpu time spent up to now is      135.1 secs

     total energy              =    -254.36293112 Ry
     Harris-Foulkes estimate   =    -254.36293338 Ry
     estimated scf accuracy    <       0.00000261 Ry

     total magnetization       =     0.91 Bohr mag/cell
     absolute magnetization    =     0.94 Bohr mag/cell

     iteration # 11     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-08,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:   14.4863    magn:    0.9017    constr:    0.0000

     total cpu time spent up to now is      147.0 secs

     total energy              =    -254.36293656 Ry
     Harris-Foulkes estimate   =    -254.36293657 Ry
     estimated scf accuracy    <       0.00000009 Ry

     total magnetization       =     0.89 Bohr mag/cell
     absolute magnetization    =     0.93 Bohr mag/cell

     iteration # 12     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-10,  avg # of iterations =  2.7
 
     Magnetic moment per site:
     atom:    1    charge:   14.4863    magn:    0.9002    constr:    0.0000

     total cpu time spent up to now is      160.4 secs

     total energy              =    -254.36293658 Ry
     Harris-Foulkes estimate   =    -254.36293665 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total magnetization       =     0.89 Bohr mag/cell
     absolute magnetization    =     0.93 Bohr mag/cell

     iteration # 13     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-10,  avg # of iterations =  2.1
 
     Magnetic moment per site:
     atom:    1    charge:   14.4863    magn:    0.9018    constr:    0.0000

     total cpu time spent up to now is      174.0 secs

     total energy              =    -254.36293664 Ry
     Harris-Foulkes estimate   =    -254.36293666 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     0.89 Bohr mag/cell
     absolute magnetization    =     0.93 Bohr mag/cell

     iteration # 14     ecut=   120.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.99E-11,  avg # of iterations =  2.0
 
     Magnetic moment per site:
     atom:    1    charge:   14.4863    magn:    0.9019    constr:    0.0000

     total cpu time spent up to now is      186.3 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is    20.6153 ev

!    total energy              =    -254.36293668 Ry
     Harris-Foulkes estimate   =    -254.36293668 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -101.51832098 Ry
     hartree contribution      =      61.84885354 Ry
     xc contribution           =     -34.78479208 Ry
     ewald contribution        =    -179.90875092 Ry
     smearing contrib. (-TS)   =       0.00007375 Ry

     total magnetization       =     0.89 Bohr mag/cell
     absolute magnetization    =     0.93 Bohr mag/cell

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):

     atom    1 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=   67.86
   0.00046128   0.00000000   0.00000000         67.86      0.00      0.00
   0.00000000   0.00046128   0.00000000          0.00     67.86      0.00
   0.00000000   0.00000000   0.00046128          0.00      0.00     67.86


     Writing output data file feFM.save
 
     init_run     :      1.66s CPU      6.05s WALL (       1 calls)
     electrons    :     50.20s CPU    179.17s WALL (       1 calls)
     forces       :      0.26s CPU      0.97s WALL (       1 calls)
     stress       :      0.83s CPU      2.83s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.03s CPU      3.97s WALL (       1 calls)
     potinit      :      0.08s CPU      0.34s WALL (       1 calls)

     Called by electrons:
     c_bands      :     39.21s CPU    139.60s WALL (      14 calls)
     sum_band     :      8.60s CPU     30.34s WALL (      14 calls)
     v_of_rho     :      1.26s CPU      4.32s WALL (      15 calls)
     newd         :      0.66s CPU      2.25s WALL (      15 calls)
     mix_rho      :      0.14s CPU      0.62s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.28s CPU      0.87s WALL (    3720 calls)
     cegterg      :     36.15s CPU    123.27s WALL (    1680 calls)

     Called by *egterg:
     h_psi        :     31.21s CPU    106.69s WALL (    5491 calls)
     s_psi        :      0.10s CPU      0.39s WALL (    5491 calls)
     g_psi        :      0.13s CPU      0.39s WALL (    3691 calls)
     cdiaghg      :      2.30s CPU      7.42s WALL (    5371 calls)

     Called by h_psi:
     add_vuspsi   :      0.16s CPU      0.55s WALL (    5491 calls)

     General routines
     calbec       :      1.94s CPU      8.30s WALL (    7411 calls)
     fft          :      1.09s CPU      4.47s WALL (     499 calls)
     ffts         :      0.06s CPU      0.24s WALL (      58 calls)
     fftw         :     34.09s CPU    113.97s WALL (  118384 calls)
     interpolate  :      0.13s CPU      0.62s WALL (      58 calls)
     davcio       :      0.04s CPU      1.52s WALL (    5586 calls)
 
     Parallel routines
     fft_scatter  :     29.08s CPU     94.52s WALL (  118941 calls)
 
     PWSCF        :  0m53.55s CPU     3m10.95s WALL

 
   This run was terminated on:  21:28:34   2Apr2013            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=


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