[Pw_forum] Warning: ieee_inexact is signaling

Devendra Dubey ddubey at purdue.edu
Mon Jun 6 18:16:42 CEST 2011


Dear Pwscfer's,

 

I am getting the error "Warning: ieee_inexact is signaling" while I am
trying to do wave function minimization using 'cp.x' executable of Quantum
Espresso version 4.3.1. 

I have successfully run this particular example on a different
supercomputing resource using version 4.2.1. But when I took this same
example to a different resource it gives error.

 

I believe its related to the architecture, parallel processing or grid
issues etc. I am currently running on Kraken, which is Cray XT5 system with
12 cores per node. 

 

Funny part is that when I used a different version, 4.2.1, on Kraken, I get
a different error, "from  read_namelists  : error #         1"

 

Appended below is the input file I am using. Please provide insights if
anyone has come across such issues.

 

Thanks for your time,

~Devendra

 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 

# Starting electronic minimization using electronic steepest descent

 

&CONTROL

  title = ' Interface X Vac ',

  calculation = 'cp',

  restart_mode = 'from_scratch',

  ndr = 51,

  ndw = 51,

  nstep  = 20000,

  iprint = 10, 

  isave  = 100,

  tstress = .TRUE.,

  tprnfor = .TRUE.,

  dt    = 1.0d0,

  etot_conv_thr = 1.d-9,

  ekin_conv_thr = 1.d-4,

  prefix = 'hap'

/

 

&SYSTEM

  ibrav = 0, 

  celldm(1)=37.6, 

  nat  = 88,

  ntyp = 4,

  ecutwfc = 50.0,

  nr1b=20, nr2b=20, nr3b=20

/

 

&ELECTRONS

  emass = 500.d0,

  emass_cutoff = 3.0d0,

  orthogonalization = 'ortho',

  electron_dynamics = 'sd',

/

 

&IONS

  ion_dynamics = 'none',

  ion_temperature = 'not_controlled',

/

 

ATOMIC_SPECIES

 Ca 40.08d0  Ca.pbe-nsp-van.UPF 

 P  30.97d0  P.pbe-van_ak.UPF 

 O  16.00d0  O.pbe-van_ak.UPF

 H  01.00d0  H.pbe-van_ak.UPF

 

ATOMIC_POSITIONS angstrom

 

P      -3.124000      2.476000     -1.471000

O      -1.711000      3.043000     -1.438000

O      -3.096000      0.939000     -1.603000

O      -3.917000      3.048000     -2.665000

O      -3.905000      2.806000     -0.199000

P       6.297000      2.476000     -1.548000

O       7.710000      3.044000     -1.581000

O       6.325000      0.938000     -1.417000

O       5.504000      3.049000     -0.354000

O       5.517000      2.805000     -2.820000

P      -7.412000      0.572000     -1.474000

O      -8.619000      1.523000     -1.438000

O      -6.104000      1.352000     -1.563000

O      -7.479000     -0.372000     -2.677000

O      -7.347000     -0.291000     -0.209000

P       2.010000      0.573000     -1.545000

O       0.802000      1.522000     -1.581000

O       3.318000      1.352000     -1.456000

O       1.943000     -0.372000     -0.343000

O       2.074000     -0.291000     -2.810000

Ca     -0.040000      3.066000     -3.226000

Ca      9.381000      3.065000      0.207000

Ca      0.019000      2.941000      0.195000

Ca      9.441000      2.940000     -3.214000

Ca     -5.946000      3.713000     -1.486000

Ca      3.475000      3.714000     -1.533000

Ca     -3.591000      3.659000      1.977000

Ca      5.830000      3.658000      1.885000

P      -6.738000      2.718000      1.967000

O      -5.531000      1.768000      2.003000

O      -8.046000      1.938000      1.877000

O      -6.671000      3.663000      0.764000

O      -6.803000      3.581000      3.232000

P      -5.823000     -2.680000      1.943000

O      -5.597000     -1.155000      1.957000

O      -4.465000     -3.424000      1.806000

O      -6.726000     -3.083000      0.773000

O      -6.486000     -3.176000      3.236000

Ca     -8.203000     -0.423000      1.954000

Ca     -2.364000     -2.379000      1.886000

O      -9.419000     -2.429000     -1.135000

H      -9.430000     -2.434000     -0.208000

O      -9.441000     -2.440000      2.306000

H      -9.430000     -2.434000      3.233000

O       0.002000     -2.428000     -1.885000

H      -0.009000     -2.434000     -2.812000

P       3.599000     -2.681000      1.919000

O       3.824000     -1.155000      1.905000

O       4.956000     -3.424000      2.056000

O       2.696000     -3.082000      3.089000

O       2.936000     -3.177000      0.626000

Ca      7.057000     -2.379000      1.976000

P       5.805000     -2.189000     -1.497000

O       5.579000     -3.714000     -1.484000

O       4.448000     -1.444000     -1.634000

O       6.708000     -1.786000     -2.668000

O       6.468000     -1.693000     -0.204000

Ca      4.673000      0.350000     -3.246000

Ca      2.347000     -2.490000     -1.555000

Ca      8.285000     -0.368000     -1.464000

P       7.817000      0.815000      1.970000

O       6.405000      0.247000      2.003000

O       7.790000      2.352000      1.838000

O       8.610000      0.241000      0.776000

O       8.598000      0.485000      3.241000

Ca     -4.688000      0.224000     -3.234000

Ca      4.734000      0.225000      0.215000

P      -1.604000      0.814000      1.892000

O      -3.017000      0.246000      1.859000

O      -1.633000      2.352000      2.024000

O      -0.811000      0.242000      3.086000

O      -0.824000      0.485000      0.621000

P       2.684000      2.718000      1.895000

O       3.891000      1.767000      1.859000

O       1.375000      1.938000      1.985000

O       2.750000      3.663000      3.098000

O       2.618000      3.581000      0.630000

P      -3.616000     -2.188000     -1.522000

O      -3.841000     -3.714000     -1.536000

O      -4.974000     -1.445000     -1.385000

O      -2.714000     -1.786000     -0.352000

O      -2.953000     -1.692000     -2.815000

Ca     -4.748000      0.349000      0.226000

Ca      1.218000     -0.424000      1.908000

Ca     -7.075000     -2.490000     -1.464000

Ca     -1.137000     -0.368000     -1.556000

O      -0.020000     -2.440000      1.556000

H      -0.009000     -2.434000      0.629000

 

CELL_PARAMETERS cubic

 

01.0d0      0.0d0     0.0d0

 0.25d0     0.43d0    0.0d0

 0.0d0      0.0d0     0.35d0

 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 

 

--

Devendra Dubey 

Graduate Research Assistant 

B 145, Neil Armstrong Hall of Engineering 

School of Aeronautics & Astronautics 

Purdue University 

Ph # 765 496 1990

--

 

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