[Pw_forum] Parallel error on the cluster

[Shujun Hu]

Dear Drs,

When i start a parallel job on the 4 nodes pc cluster using the command:

mpiexec -n 8 pw.x -npool 4 <zno-pw.inp>zno-pw.out &

The following error information is given:

[root at node01 7.05]# ############################################################
############################################################
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_dat (iotk_dat.spp:723)
# CVS Revision: 1.3
# Dat not found
name=PSEUDO_DIR
################################################################################
########################################
aborting job:

while the following command is OK:
mpiexec -n 4 pw.x -npool 2 <zno-pw.inp>zno-pw.out &

    The version of code is the newest PWSCF-3.2. However, the old version 3.1 can
run correctly by using both the above commands to start the job. I donnt know
why.
    I am waiting for your help.
    Best wishes.

                                         Shujun Hu

Following is the input file:

 &CONTROL
                       title = zno ,
                 calculation = 'relax' ,
                restart_mode = 'scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/neshque/work/7.05/temp/' ,
                  pseudo_dir = '/home/neshque/work/PSEUDOPOTENTIAL/' ,
                      prefix = zno ,
                     disk_io = 'minimal' ,
                   verbosity = 'high' ,
                       nstep = 5000 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                          dt = 50 ,
               forc_conv_thr = 5.0D-3 ,
               etot_conv_thr = 1.0D-4 ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 15.1181,
                         nat = 38,
                        ntyp = 3 ,
                     ecutwfc = 40 ,
                     ecutrho = 200 ,
                       nosym = .false. ,
                        nbnd = 190,
                 occupations = 'tetrahedra' ,
                     degauss = 0.005 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(3) = 3,
                  lda_plus_u = .false. ,
 /
 &ELECTRONS
            electron_maxstep = 500,
                    conv_thr = 1E-5 ,
                 startingpot = 'file' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.4 ,
             diagonalization = 'david' ,
              diago_thr_init = 1E-3 ,
 /
 &IONS
                ion_dynamics = 'damp' ,
 /
ATOMIC_SPECIES
   Zn   65.38000  Zn.pbe-van.UPF 
    O   15.99940  O.pbe-rrkjus.UPF 
   Co   58.9332   Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom 
  Zn       0.000   0.000   0.000 
   O       2.189   5.891   2.912 
  Zn       6.567   1.674   0.736 
   O       5.135   3.347   1.472 
  Zn       5.891   2.912   5.119 
   O       0.837   0.368   3.679 
  Zn       5.633   0.334   3.342 
   O       7.565   3.648   4.477 
  Zn       6.212   6.124   5.244 
   O       2.075   4.751   7.514 
  Zn       1.044   2.441   0.407 
   O       3.119   7.192   7.921 
  Zn       3.859   6.589   1.886 
   O       6.868   4.679   6.793 
  Co       2.777   3.773   5.728 
   O       4.933   1.327   5.274 
  Zn       0.779   7.786   5.861
   O       6.974   5.742   1.422
  Zn       4.477   4.768   7.684
   O       4.684   6.841   4.411
  Zn       1.447   6.471   0.708 
   O       2.682   2.816   4.159 
  Zn       3.980   7.796   5.958 
   O       0.612   6.117   5.175 
  Zn       3.458   2.578   1.781 
   O       5.615   0.147   1.472 
  Zn       0.189   1.891   2.909 
   O       4.458   4.577   5.772 
  Zn       7.713   5.130   3.303 
   O       1.746   1.459   6.589 
  Zn       7.037   6.372   7.717 
   O       1.139   3.393   1.931 
  Zn       4.435   4.351   3.512 
   O       5.509   7.088   6.879 
  Zn       0.400   2.400   5.600 
   O       2.320   1.040   1.600 
  Zn       2.480   0.960   4.160
   O       4.080   1.680   7.760
K_POINTS automatic                                    
  4 4 4   1 1 1