[Pw_forum] parallel version error in quad core Xeon

TAE BUM LEE taebumlee at gmail.com
Wed Apr 28 04:12:27 CEST 2010


HI,

Yes it is. Please see the last two lines....

Thanks,
TaeBum

2010/4/27 archygu <archygu at gmail.com>

>  Hi, is this your full out put file? it seams that the error happen has
> not been mentioned.
>
>
> 2010-04-28
> ------------------------------
>  archygu
> ------------------------------
>  *发件人:* TAE BUM LEE
> *发送时间:* 2010-04-28  09:12:14
> *收件人:* pw_forum at pwscf.org
> *抄送:*
> *主题:* [Pw_forum] parallel version error in quad core Xeon
>  Hi,
>
> Does anybody know the reason of following error? The same input is OK on
> SGI altix computer while my Intel xeon desktop generate error just after
> execution. Serial version is OK for both case. Which part should I check
> first? My system is Intel Xeon quad core with ubuntu 10.04. MPICH2 is
> configured with pwscf.
>
> Regards,
> TaeBum
>
>      Program PWSCF     v.4.1.3  starts ...
>      Today is 27Apr2010 at 20: 4: 7
>
>      Parallel version (MPI)
>
>      Number of processors in use:       4
>      R & G space division:  proc/pool =    4
>
>      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:
>      a parallel distributed memory algorithm will be used,
>      eigenstates matrixes will be distributed block like on
>      ortho sub-group =    2*   2 procs
>
>      warning: symmetry operation # 24 not allowed.   fractional
> translation:
>        0.0001000  0.0001000  0.0000000  in crystal coordinates
>
>      Planes per process (thick) : nr3 = 36 npp =   9 ncplane =  576
>      Planes per process (smooth): nr3s= 25 npps=   7 ncplanes=  225
>
>      Proc/  planes cols     G    planes cols    G      columns  G
>      Pool       (dense grid)       (smooth grid)      (wavefct grid)
>         1     9     85     1957    7     41      699     14      146
>         2     9     85     1957    6     41      701     13      139
>         3     9     82     1954    6     40      690     14      144
>         4     9     85     1955    6     41      701     14      144
>      tot     36    337     7823   25    163     2791     55      573
>
>
>
>      bravais-lattice index     =            4
>      lattice parameter (a_0)   =       6.1404  a.u.
>      unit-cell volume          =     321.0853 (a.u.)^3
>      number of atoms/cell      =            4
>      number of atomic types    =            2
>      number of electrons       =        36.00
>      number of Kohn-Sham states=           22
>      kinetic-energy cutoff     =      16.0000  Ry
>      charge density cutoff     =     128.0000  Ry
>      convergence threshold     =      1.0E-08
>      mixing beta               =       0.7000
>      number of iterations used =            8  plain     mixing
>      Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
>
>      celldm(1)=   6.140400  celldm(2)=   0.000000  celldm(3)=   1.601400
>      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
>
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = (  1.000000  0.000000  0.000000 )
>                a(2) = ( -0.500000  0.866025  0.000000 )
>                a(3) = (  0.000000  0.000000  1.601400 )
>
>      reciprocal axes: (cart. coord. in units 2 pi/a_0)
>                b(1) = (  1.000000  0.577350 -0.000000 )
>                b(2) = (  0.000000  1.154701  0.000000 )
>                b(3) = (  0.000000 -0.000000  0.624454 )
>
>
>      PseudoPot. # 1 for Zn read from file Zn.pbe-van.UPF
>      Pseudo is Ultrasoft, Zval = 12.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  869 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  8 coefficients,  rinner =    0.800   0.800
> 0.800
>                                                        0.800   0.800
>
>      PseudoPot. # 2 for O  read from file O.pbe-van_ak.UPF
>      Pseudo is Ultrasoft, Zval =  6.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  737 points,  4 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>      Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800
> 0.800
>
>
>      atomic species   valence    mass     pseudopotential
>         Zn            12.00    65.41000     Zn( 1.00)
>         O              6.00    16.00000     O ( 1.00)
>
>      No symmetry!
>
>    Cartesian axes
>
>      site n.     atom                  positions (a_0 units)
>          1           Zn  tau(  1) = (   0.0000000   0.5772925   0.0000000
> )
>          2           Zn  tau(  2) = (   0.4999500   0.2886463   0.8007000
> )
>          3           O   tau(  3) = (   0.0000000   0.5772925   0.6118949
> )
>          4           O   tau(  4) = (   0.4999500   0.2886463   1.3531830
> )
>
>      number of k points=   36  gaussian broad. (Ry)=  0.0200     ngauss =
> 1
>                        cart. coord. in units 2pi/a_0
>         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
>         k(    2) = (   0.0000000   0.0000000   0.1561134), wk =   0.0625000
>         k(    3) = (   0.0000000   0.0000000  -0.3122268), wk =   0.0312500
>         k(    4) = (   0.0000000   0.2886751   0.0000000), wk =   0.0625000
>         k(    5) = (   0.0000000   0.2886751   0.1561134), wk =   0.0625000
>         k(    6) = (   0.0000000   0.2886751  -0.3122268), wk =   0.0625000
>         k(    7) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0312500
>         k(    8) = (   0.0000000  -0.5773503   0.1561134), wk =   0.0625000
>         k(    9) = (   0.0000000  -0.5773503  -0.3122268), wk =   0.0312500
>         k(   10) = (   0.2500000   0.4330127   0.0000000), wk =   0.0625000
>         k(   11) = (   0.2500000   0.4330127   0.1561134), wk =   0.0625000
>         k(   12) = (   0.2500000   0.4330127  -0.3122268), wk =   0.0625000
>         k(   13) = (  -0.2500000   0.1443376   0.0000000), wk =   0.0625000
>         k(   14) = (   0.2500000   0.1443376   0.0000000), wk =   0.0625000
>         k(   15) = (   0.0000000  -0.2886751   0.1561134), wk =   0.0625000
>         k(   16) = (  -0.2500000   0.1443376   0.1561134), wk =   0.0625000
>         k(   17) = (   0.2500000   0.1443376   0.1561134), wk =   0.0625000
>         k(   18) = (  -0.2500000  -0.1443376   0.1561134), wk =   0.0625000
>         k(   19) = (   0.2500000  -0.1443376   0.1561134), wk =   0.0625000
>         k(   20) = (  -0.2500000   0.1443376  -0.3122268), wk =   0.0625000
>         k(   21) = (   0.2500000   0.1443376  -0.3122268), wk =   0.0625000
>         k(   22) = (   0.5000000  -0.2886751   0.0000000), wk =   0.0312500
>         k(   23) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.0312500
>         k(   24) = (   0.5000000  -0.2886751   0.1561134), wk =   0.0625000
>         k(   25) = (  -0.5000000  -0.2886751   0.1561134), wk =   0.0625000
>         k(   26) = (   0.5000000  -0.2886751  -0.3122268), wk =   0.0312500
>         k(   27) = (  -0.5000000  -0.2886751  -0.3122268), wk =   0.0312500
>         k(   28) = (  -0.2500000   0.4330127   0.0000000), wk =   0.0625000
>         k(   29) = (   0.5000000   0.0000000   0.0000000), wk =   0.0625000
>         k(   30) = (  -0.2500000  -0.4330127   0.1561134), wk =   0.0625000
>         k(   31) = (  -0.2500000   0.4330127  -0.1561134), wk =   0.0625000
>         k(   32) = (   0.2500000  -0.4330127  -0.1561134), wk =   0.0625000
>         k(   33) = (   0.5000000   0.0000000   0.1561134), wk =   0.0625000
>         k(   34) = (  -0.5000000   0.0000000   0.1561134), wk =   0.0625000
>         k(   35) = (  -0.2500000   0.4330127   0.3122268), wk =   0.0625000
>         k(   36) = (   0.5000000   0.0000000  -0.3122268), wk =   0.0625000
>
>      G cutoff =  122.2485  (   7823 G-vectors)     FFT grid: ( 24, 24, 36)
>      G cutoff =   61.1243  (   2791 G-vectors)  smooth grid: ( 15, 15, 25)
> rank 3 in job 37  Lynx_60167   caused collective abort of all ranks
>   exit status of rank 3: killed by signal 9
>
>
> --
> ########################################
> TAE BUM LEE
> Dept. Chem. & Biochem
> Auburn Univ. AL. 36849
> TEL.: 334-844-6912
> e-mail: taebumlee at gmail.com
> ########################################
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
########################################
TAE BUM LEE
Dept. Chem. & Biochem
Auburn Univ. AL. 36849
TEL.: 334-844-6912
e-mail: taebumlee at gmail.com
########################################
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