[Pw_forum] Parallel PWCOND problem

[ambavale sagar]

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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