[Pw_forum] parallel processing

kada yesudas kada_yesudas at yahoo.co.in
Mon Sep 8 14:31:09 CEST 2008


Hai

I have a problem in running parallel pw.x
my hardware is amd64 bit dual core with 8 node and master. my  job is running in serial but not running in parallel. i tried several options as described in user manual. can any help me in this regard.

my input is as follows.

  &CONTROL
  calculation = "relax",
  pseudo_dir  = "/opt/Apps/PWscf-4.0.1/pseudo",
  title       = "TiO2-supercell at 500ev",
  verbosity   = "high",
  outdir      = "/tmp",
  wfcdir      = "/tmp",
  nstep       = 300,
  restart_mode = "from_scratch",
  disk_io     = "high",
  etot_conv_thr = 1.0D-5,
  forc_conv_thr = 1.0D-4, 
/
 &SYSTEM
  ibrav = 14,
  A = 10.2395,
  B = 11.3526,
  C = 20.8588,
  cosAB = 0,
  cosAC = 0,
  cosBC = 0,  
  nat = 72,
  ntyp = 2,
  ecutwfc = 25,
 /
 &ELECTRONS
  electron_maxstep = 500,
  diago_david_ndim = 6, 
  conv_thr = 1.0D-7,
/
 &IONS
  ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
  O    16.000 O.pw91-van_ak.UPF   
  Ti   47.862 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS angstrom 
 Ti    7.80260139    0.00000000    0.73172670 0 0 0
 Ti    7.80260139    3.78420000    0.73172670 0 0 0
 Ti    7.80260139    7.56840000    0.73172670 0 0 0
 Ti    9.20111230    0.00000000    4.24810321 1 1 1
 Ti    9.20111230    3.78420000    4.24810321 1 1 1
 Ti    9.20111230    7.56840000    4.24810321 1 1 1
 Ti    2.68285140    1.89210000    0.73172670 0 0 0
 Ti    2.68285140    5.67630000    0.73172670 0 0 0
 Ti    2.68285140    9.46050000    0.73172670 0 0 0
 Ti    4.08136231    1.89210000    4.24810321 1 1 1
 Ti    4.08136231    5.67630000    4.24810321 1 1 1
 Ti    4.08136231    9.46050000    4.24810321 1 1 1
 Ti    5.59240532    1.89210000    1.61071654 0 0 0
 Ti    5.59240532    5.67630000    1.61071654 0 0 0
 Ti    5.59240532    9.46050000    1.61071654 0 0 0
 Ti    6.99091623    1.89210000    5.12709304 1 1 1
 Ti    6.99091623    5.67630000    5.12709304 1 1 1
 Ti    6.99091623    9.46050000    5.12709304 1 1 1
 Ti    0.47265532    0.00000000    1.61071654 0 0 0
 Ti    0.47265532    3.78420000    1.61071654 0 0 0
 Ti    0.47265532    7.56840000    1.61071654 0 0 0
 Ti    1.87116623    0.00000000    5.12709304 1 1 1
 Ti    1.87116623    3.78420000    5.12709304 1 1 1
 Ti    1.87116623    7.56840000    5.12709304 1 1 1
 O     5.96276803    0.00000000    1.46345341 0 0 0
 O     5.96276803    3.78420000    1.46345341 0 0 0
 O     5.96276803    7.56840000    1.46345341 0 0 0
 O     7.36127895    0.00000000    4.97982991 1 1 1
 O     7.36127895    3.78420000    4.97982991 1 1 1
 O     7.36127895    7.56840000    4.97982991 1 1 1
 O     0.84301804    1.89210000    1.46345341 0 0 0
 O     0.84301804    5.67630000    1.46345341 0 0 0
 O     0.84301804    9.46050000    1.46345341 0 0 0
 O     2.24152895    1.89210000    4.97982991 1 1 1
 O     2.24152895    5.67630000    4.97982991 1 1 1
 O     2.24152895    9.46050000    4.97982991 1 1 1
 O     3.75257196    1.89210000    2.34265183 0 0 0
 O     3.75257196    5.67630000    2.34265183 0 0 0
 O     3.75257196    9.46050000    2.34265183 0 0 0
 O     5.15108287    1.89210000    5.85881974 1 1 1
 O     5.15108287    5.67630000    5.85881974 1 1 1
 O     5.15108287    9.46050000    5.85881974 1 1 1
 O     8.87232196    0.00000000    2.34265183 0 0 0
 O     8.87232196    3.78420000    2.34265183 0 0 0
 O     8.87232196    7.56840000    2.34265183 0 0 0
 O     0.03133287    0.00000000    5.85881974 1 1 1
 O     0.03133287    3.78420000    5.85881974 1 1 1
 O     0.03133287    7.56840000    5.85881974 1 1 1
 O     2.31238629    0.00000000    0.87898983 0 0 0
 O     2.31238629    3.78420000    0.87898983 0 0 0
 O     2.31238629    7.56840000    0.87898983 0 0 0
 O     3.71099959    0.00000000    4.39536634 1 1 1
 O     3.71099959    3.78420000    4.39536634 1 1 1
 O     3.71099959    7.56840000    4.39536634 1 1 1
 O     7.43213628    1.89210000    0.87898983 0 0 0
 O     7.43213628    5.67630000    0.87898983 0 0 0
 O     7.43213628    9.46050000    0.87898983 0 0 0
 O     8.83074959    1.89210000    4.39536634 1 1 1
 O     8.83074959    5.67630000    4.39536634 1 1 1
 O     8.83074959    9.46050000    4.39536634 1 1 1
 O     4.52268476    1.89210000    0.00000000 0 0 0
 O     4.52268476    5.67630000    0.00000000 0 0 0
 O     4.52268476    9.46050000    0.00000000 0 0 0
 O     5.92119566    1.89210000    3.51637650 1 1 1
 O     5.92119566    5.67630000    3.51637650 1 1 1
 O     5.92119566    9.46050000    3.51637650 1 1 1
 O     9.64243475    0.00000000    0.00000000 0 0 0
 O     9.64243475    3.78420000    0.00000000 0 0 0
 O     9.64243475    7.56840000    0.00000000 0 0 0
 O     0.80144567    0.00000000    3.51637650 1 1 1
 O     0.80144567    3.78420000    3.51637650 1 1 1
 O     0.80144567    7.56840000    3.51637650 1 1 1
K_POINTS automatic                               
  1 2 2   0 0 0                                  
                                                 






 
Kada Yesudas 
C/O: Dr. K. Bhanuprakash,
Indian Institute of Chemical Technology(IICT),
Habsiguda, Hyderabad-500007
Andhra Pradesh,
INDIA
Tel:27160123 Ext:2430


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