[Pw_forum] Parallel PWCOND problem

[Alexander]

Dear Sagar
Could you also send the PWCOND output files for different number of 
CPU when you have different results?
Alexander

On Wednesday 10 September 2008 16:04, ambavale sagar wrote:
> Hello all,
> I am getting different results for PWCOND calculations of same system if
> different number of processors are used. My system is of x86_64
> architacture  with dual cpu quad core xeon machine (total 8 cores). Total
> memory is 8 GB. Here LAM-MPI-7.1.4 is compiled with intel fortran-10.1.12
> and intel MKL-10.0.1.013 is used. More Surprisingly, we can get same
> results with 2 and 8 cores while for results (value of Transmission
> coefficient and eigen channels) with 4 processors  are very different. In
> some cases results are same and sometimes they differ.  Where the things
> may going wrong? Input files for al.scf, al-c7-al.scf and al-c7-al.cond are
> here:
> -------------------------------
> al.scf
>
> &CONTROL
>    calculation = 'scf'
>    restart_mode= 'from_scratch'
>    prefix = 'al_nc'
>    pseudo_dir  = '/home/sagar/espresso-4.0/pseudo/'
>    outdir = '/home/sagar/sagar_espresso_tmp/'
>  /
>  &SYSTEM
>    ibrav       = 6,
>    celldm(1)   = 22.9679,
>    celldm(3)   = 0.333,
>    nat         = 9,
>    ntyp        = 1,
>    ecutwfc     = 30.0,
>    ecutrho     = 180.0,
>    occupations = "smearing",
>    smearing    = "methfessel-paxton",
>    degauss     = 0.01,
>  /
>  &ELECTRONS
>    conv_thr    = 1.d-12,
>    mixing_beta = 0.5,
>  /
>  ATOMIC_SPECIES
>  Al  26.98  Al.vbc.UPF
> ATOMIC_POSITIONS
> Al 0.0   0.0   0.0
> Al 0.333 0.0   0.0
> Al 0.0   0.333 0..0
> Al 0.333 0.333 0.0
> Al .1665 .1665 0.0
> Al 0.0    0.1665 0.1665
> Al 0.1665 0.0    0.1665
> Al 0.333  0.1665 0.1665
> Al 0.1665 0.333  0.1665
> K_POINTS (automatic)
>  1 1 2 1 1 1
>
>
> ---------------------------------------
> al-c7-al.scf
>
> &CONTROL
>    calculation = 'scf'
>    restart_mode= 'from_scratch'
>    prefix = 'al_7c_al-nc'
>    pseudo_dir  = '/home/sagar/espresso-4.0/pseudo/'
>    outdir = '/home/sagar/sagar_espresso_tmp/'
>  /
>  &SYSTEM
>    ibrav       = 6,
>    celldm(1)   = 22.9679,
>    celldm(3)   = 1.7884518095,
>    nat         = 38,
>    ntyp        = 2,
>    ecutwfc     = 30.0,
>    ecutrho     = 180.0,
>    occupations = 'smearing'
>    smearing    = 'methfessel-paxton'
>    degauss     = 0.01,
>  /
>  &ELECTRONS
>    conv_thr    = 1.d-8,
>    mixing_beta = 0.5,
>  /
>  ATOMIC_SPECIES
>  Al  26.98  Al.vbc.UPF
>  C   12.01  C.pz-vbc.UPF
> ATOMIC_POSITIONS (angstrom)
> Al    0.0000000    0.0000000    0.0000000
> Al    4.0509582    0.0000000    0.0000000
> Al    0.0000000    4.0473120    0.0000000
> Al    4.0509582    4.0509582    0.0000000
> Al    2.0236560    2.0236560    0.0000000
> Al    0.0000000    2.0236560    2.0236560
> Al    2.0236560    0.0000000    2.0236560
> Al    4.0509582    2.0236560    2.0236560
> Al    2.0236560    4.0513593    2.0236560
> Al    0.0000000    0.0000000    4.0513593
> Al    4.0509582    0.0000000    4.0513593
> Al    0.0000000    4.0473120    4.0513593
> Al    4.0509582    4.0509582    4.0513593
> Al    2.0236560    2.0236560    4.0513593
> Al    0.0000000    2.0236560    6.0709680
> Al    2.0236560    0.0000000    6.0709680
> Al    4.0509582    2.0236560    6.0709680
> Al    2.0236560    4.0513593    6.0709680
> C    2.0236560    2.0236560    7.0709680
> C    2.0236560    2.0236560    8.3381604
> C    2.0236560    2.0236560    9.6053528
> C    2.0236560    2.0236560    10.8725452
> C    2.0236560    2.0236560    12.1397376
> C    2.0236560    2.0236560    13.40693
> C    2.0236560    2.0236560    14.6741224
> Al    0.0000000    2.0236560    15.6741224
> Al    2.0236560    0.0000000    15.6741224
> Al    4.0513593    2.0236560    15.6741224
> Al    2.0236560    4.0513593    15.6741224
> Al    0.0000000    0.0000000    17.6937311
> Al    4.0513593    0.0000000    17.6937311
> Al    0.0000000    4.0513593    17.6937311
> Al    4.0513593    4.0513593    17.6937311
> Al    2.0236560    2.0236560    17.6937311
> Al    0.0000000    2.0236560    19.7133398
> Al    2.0236560    0.0000000    19.7133398
> Al    4.0513593    2.0236560    19.7133398
> Al    2.0236560    4.0513593    19.7133398
> K_POINTS (automatic)
>  1 1 2 1 1 1
> ------------------------------------------------------
> al-c7-al.cond
>
> &inputcond
>     outdir = '/home/sagar/sagar_espresso_tmp/'
>     tran_file ='al-c7-al-tran'
>     ikind = 1
>     iofspin = 1
>     prefixl = 'al-nc'
>     prefixs = 'al_7c_al-nc'
>     energy0 = 4.0
>     denergy = -0.1
>     ewind = 2
>     ecut2d = 20.0
>     epsproj = 1.d-8
>     nz1 = 7
>     delgep = 5.d-10
>  /
>   1
>   0.0 0.0 1.0
>   11
> ----------------------------------------------------------
>  Thank you
>
>
> Sagar Ambavale
> Research Student
> The M.S. Uni. Of Baroda
> India
>
>
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